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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 3.0 - Mon Jan 31 11:35:49 CET 2005
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
=------------------------------------------------------------------------------=
This run was started on: 18:26:24 13Jan2006
Serial Build
card_autopilot 1: input_line
AUTOPILOT
card_autopilot 2: input_line
ON_STEP = 31 : DT=5
about to add_rule: input_line
ON_STEP = 31 : DT=5
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 1 DT
5
RULE_DT 5.00000000000000 EVENT 1
Autopilot: Rule Assigned 1
n_rules= 1
card_autopilot 1: input_line
ON_STEP = 31 : DT=5
card_autopilot 2: input_line
ON_STEP = 61 : DT=10
about to add_rule: input_line
ON_STEP = 61 : DT=10
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 2 DT
10
RULE_DT 10.0000000000000 EVENT 2
Autopilot: Rule Assigned 2
n_rules= 2
card_autopilot 1: input_line
ON_STEP = 61 : DT=10
card_autopilot 2: input_line
ON_STEP = 91 : DT=15
about to add_rule: input_line
ON_STEP = 91 : DT=15
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 3 DT
15
RULE_DT 15.0000000000000 EVENT 3
Autopilot: Rule Assigned 3
n_rules= 3
card_autopilot 1: input_line
ON_STEP = 91 : DT=15
card_autopilot 2: input_line
ON_STEP = 91 : IPRINT=100
about to add_rule: input_line
ON_STEP = 91 : IPRINT=100
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 3 IPRINT
100
Autopilot: Rule Assigned 4
n_rules= 4
card_autopilot 1: input_line
ON_STEP = 91 : IPRINT=100
card_autopilot 2: input_line
ON_STEP = 91 : ISAVE=100
about to add_rule: input_line
ON_STEP = 91 : ISAVE=100
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 3 ISAVE
100
Autopilot: Rule Assigned 5
n_rules= 5
card_autopilot 1: input_line
ON_STEP = 91 : ISAVE=100
card_autopilot 2: input_line
ON_STEP = 191 : ION_DYNAMICS = 'DAMP'
about to add_rule: input_line
ON_STEP = 191 : ION_DYNAMICS = 'DAMP'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 4 ION_DYNAMICS
DAMP
Autopilot: Rule Assigned 6
n_rules= 6
card_autopilot 1: input_line
ON_STEP = 191 : ION_DYNAMICS = 'DAMP'
card_autopilot 2: input_line
ON_STEP = 191 : ELECTRON_DAMPING =0.00
about to add_rule: input_line
ON_STEP = 191 : ELECTRON_DAMPING =0.00
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 4 ELECTRON_DAMPING
0.00
Autopilot: Rule Assigned 7
n_rules= 7
card_autopilot 1: input_line
ON_STEP = 191 : ELECTRON_DAMPING =0.00
card_autopilot 2: input_line
ON_STEP = 191 : ISAVE=500
about to add_rule: input_line
ON_STEP = 191 : ISAVE=500
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 4 ISAVE
500
Autopilot: Rule Assigned 8
n_rules= 8
card_autopilot 1: input_line
ON_STEP = 191 : ISAVE=500
card_autopilot 2: input_line
ON_STEP = 191 : ISAVE=500
about to add_rule: input_line
ON_STEP = 191 : ISAVE=500
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 4 ISAVE
500
Autopilot: Rule Assigned 9
n_rules= 9
card_autopilot 1: input_line
ON_STEP = 191 : ISAVE=500
card_autopilot 2: input_line
ON_STEP = 691 : ION_TEMPERATURE = 'NOSE'
about to add_rule: input_line
ON_STEP = 691 : ION_TEMPERATURE = 'NOSE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 5 ION_TEMPERATURE
NOSE
Autopilot: Rule Assigned 10
n_rules= 10
card_autopilot 1: input_line
ON_STEP = 691 : ION_TEMPERATURE = 'NOSE'
card_autopilot 2: input_line
ON_STEP = 691 : TEMPW=150
about to add_rule: input_line
ON_STEP = 691 : TEMPW=150
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 5 TEMPW
150
Autopilot: Rule Assigned 11
n_rules= 11
card_autopilot 1: input_line
ON_STEP = 691 : TEMPW=150
card_autopilot 2: input_line
ON_STEP = 1191 : TEMPW=300
about to add_rule: input_line
ON_STEP = 1191 : TEMPW=300
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 6 TEMPW
300
Autopilot: Rule Assigned 12
n_rules= 12
card_autopilot 1: input_line
ON_STEP = 1191 : TEMPW=300
card_autopilot 2: input_line
ON_STEP = 1691 : TEMPW=500
about to add_rule: input_line
ON_STEP = 1691 : TEMPW=500
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 7 TEMPW
500
Autopilot: Rule Assigned 13
n_rules= 13
card_autopilot 1: input_line
ON_STEP = 1691 : TEMPW=500
card_autopilot 2: input_line
ON_STEP = 2191 : IPRINT=50
about to add_rule: input_line
ON_STEP = 2191 : IPRINT=50
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 8 IPRINT
50
Autopilot: Rule Assigned 14
n_rules= 14
card_autopilot 1: input_line
ON_STEP = 2191 : IPRINT=50
card_autopilot 2: input_line
ON_STEP = 2191 : ISAVE=50
about to add_rule: input_line
ON_STEP = 2191 : ISAVE=50
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 8 ISAVE
50
Autopilot: Rule Assigned 15
n_rules= 15
card_autopilot 1: input_line
ON_STEP = 2191 : ISAVE=50
card_autopilot 2: input_line
ON_STEP = 2191 : ELECTRON_DAMPING = 0.10
about to add_rule: input_line
ON_STEP = 2191 : ELECTRON_DAMPING = 0.10
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 8 ELECTRON_DAMPING
0.10
Autopilot: Rule Assigned 16
n_rules= 16
card_autopilot 1: input_line
ON_STEP = 2191 : ELECTRON_DAMPING = 0.10
card_autopilot 2: input_line
ON_STEP = 2191 : ION_DYNAMICS = 'NONE'
about to add_rule: input_line
ON_STEP = 2191 : ION_DYNAMICS = 'NONE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 8 ION_DYNAMICS
NONE
Autopilot: Rule Assigned 17
n_rules= 17
card_autopilot 1: input_line
ON_STEP = 2191 : ION_DYNAMICS = 'NONE'
card_autopilot 2: input_line
ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED'
about to add_rule: input_line
ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 8 ION_TEMPERATURE
NOT_CONTROLLED
Autopilot: Rule Assigned 18
n_rules= 18
card_autopilot 1: input_line
ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED'
card_autopilot 2: input_line
ON_STEP = 2241 : IPRINT=200
about to add_rule: input_line
ON_STEP = 2241 : IPRINT=200
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 9 IPRINT
200
Autopilot: Rule Assigned 19
n_rules= 19
card_autopilot 1: input_line
ON_STEP = 2241 : IPRINT=200
card_autopilot 2: input_line
ON_STEP = 2241 : ISAVE=200
about to add_rule: input_line
ON_STEP = 2241 : ISAVE=200
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 9 ISAVE
200
Autopilot: Rule Assigned 20
n_rules= 20
card_autopilot 1: input_line
ON_STEP = 2241 : ISAVE=200
card_autopilot 2: input_line
ON_STEP = 2241 : ELECTRON_DAMPING =0.00
about to add_rule: input_line
ON_STEP = 2241 : ELECTRON_DAMPING =0.00
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 9 ELECTRON_DAMPING
0.00
Autopilot: Rule Assigned 21
n_rules= 21
card_autopilot 1: input_line
ON_STEP = 2241 : ELECTRON_DAMPING =0.00
card_autopilot 2: input_line
ON_STEP = 2241 : ION_DYNAMICS = 'DAMP'
about to add_rule: input_line
ON_STEP = 2241 : ION_DYNAMICS = 'DAMP'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 9 ION_DYNAMICS
DAMP
Autopilot: Rule Assigned 22
n_rules= 22
card_autopilot 1: input_line
ON_STEP = 2241 : ION_DYNAMICS = 'DAMP'
card_autopilot 2: input_line
ON_STEP = 2441 : IPRINT=900
about to add_rule: input_line
ON_STEP = 2441 : IPRINT=900
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 10 IPRINT
900
Autopilot: Rule Assigned 23
n_rules= 23
card_autopilot 1: input_line
ON_STEP = 2441 : IPRINT=900
card_autopilot 2: input_line
ON_STEP = 2441 : ISAVE=500
about to add_rule: input_line
ON_STEP = 2441 : ISAVE=500
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 10 ISAVE
500
Autopilot: Rule Assigned 24
n_rules= 24
card_autopilot 1: input_line
ON_STEP = 2441 : ISAVE=500
card_autopilot 2: input_line
ON_STEP = 2441 : ELECTRON_DAMPING =0.15
about to add_rule: input_line
ON_STEP = 2441 : ELECTRON_DAMPING =0.15
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 10 ELECTRON_DAMPING
0.15
Autopilot: Rule Assigned 25
n_rules= 25
card_autopilot 1: input_line
ON_STEP = 2441 : ELECTRON_DAMPING =0.15
card_autopilot 2: input_line
ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE'
about to add_rule: input_line
ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 10 ION_TEMPERATURE
NOSE
Autopilot: Rule Assigned 26
n_rules= 26
card_autopilot 1: input_line
ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE'
card_autopilot 2: input_line
ON_STEP = 2441 : TEMPW=800
about to add_rule: input_line
ON_STEP = 2441 : TEMPW=800
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 10 TEMPW
800
Autopilot: Rule Assigned 27
n_rules= 27
card_autopilot 1: input_line
ON_STEP = 2441 : TEMPW=800
card_autopilot 2: input_line
ON_STEP = 3341 : IPRINT=200
about to add_rule: input_line
ON_STEP = 3341 : IPRINT=200
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 11 IPRINT
200
Autopilot: Rule Assigned 28
n_rules= 28
card_autopilot 1: input_line
ON_STEP = 3341 : IPRINT=200
card_autopilot 2: input_line
ON_STEP = 3341 : ISAVE=200
about to add_rule: input_line
ON_STEP = 3341 : ISAVE=200
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 11 ISAVE
200
Autopilot: Rule Assigned 29
n_rules= 29
card_autopilot 1: input_line
ON_STEP = 3341 : ISAVE=200
card_autopilot 2: input_line
ON_STEP = 3341 : ELECTRON_DAMPING =0.00
about to add_rule: input_line
ON_STEP = 3341 : ELECTRON_DAMPING =0.00
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 11 ELECTRON_DAMPING
0.00
Autopilot: Rule Assigned 30
n_rules= 30
card_autopilot 1: input_line
ON_STEP = 3341 : ELECTRON_DAMPING =0.00
card_autopilot 2: input_line
ON_STEP = 3541 : IPRINT=50
about to add_rule: input_line
ON_STEP = 3541 : IPRINT=50
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 12 IPRINT
50
Autopilot: Rule Assigned 31
n_rules= 31
card_autopilot 1: input_line
ON_STEP = 3541 : IPRINT=50
card_autopilot 2: input_line
ON_STEP = 3541 : ISAVE=50
about to add_rule: input_line
ON_STEP = 3541 : ISAVE=50
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 12 ISAVE
50
Autopilot: Rule Assigned 32
n_rules= 32
card_autopilot 1: input_line
ON_STEP = 3541 : ISAVE=50
card_autopilot 2: input_line
ON_STEP = 3541 : ION_DYNAMICS = 'NONE'
about to add_rule: input_line
ON_STEP = 3541 : ION_DYNAMICS = 'NONE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 12 ION_DYNAMICS
NONE
Autopilot: Rule Assigned 33
n_rules= 33
card_autopilot 1: input_line
ON_STEP = 3541 : ION_DYNAMICS = 'NONE'
card_autopilot 2: input_line
ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED'
about to add_rule: input_line
ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 12 ION_TEMPERATURE
NOT_CONTROLLED
Autopilot: Rule Assigned 34
n_rules= 34
card_autopilot 1: input_line
ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED'
card_autopilot 2: input_line
ON_STEP = 3591 : IPRINT=2000
about to add_rule: input_line
ON_STEP = 3591 : IPRINT=2000
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 13 IPRINT
2000
Autopilot: Rule Assigned 35
n_rules= 35
card_autopilot 1: input_line
ON_STEP = 3591 : IPRINT=2000
card_autopilot 2: input_line
ON_STEP = 3591 : ISAVE=2000
about to add_rule: input_line
ON_STEP = 3591 : ISAVE=2000
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 13 ISAVE
2000
Autopilot: Rule Assigned 36
n_rules= 36
card_autopilot 1: input_line
ON_STEP = 3591 : ISAVE=2000
card_autopilot 2: input_line
ON_STEP = 3591 : ION_DYNAMICS = 'DAMP'
about to add_rule: input_line
ON_STEP = 3591 : ION_DYNAMICS = 'DAMP'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 13 ION_DYNAMICS
DAMP
Autopilot: Rule Assigned 37
n_rules= 37
card_autopilot 1: input_line
ON_STEP = 3591 : ION_DYNAMICS = 'DAMP'
card_autopilot 2: input_line
ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE'
about to add_rule: input_line
ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 13 ION_TEMPERATURE
NOSE
Autopilot: Rule Assigned 38
n_rules= 38
card_autopilot 1: input_line
ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE'
card_autopilot 2: input_line
ON_STEP = 6591 : IPRINT=10000
about to add_rule: input_line
ON_STEP = 6591 : IPRINT=10000
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 14 IPRINT
10000
Autopilot: Rule Assigned 39
n_rules= 39
card_autopilot 1: input_line
ON_STEP = 6591 : IPRINT=10000
card_autopilot 2: input_line
ON_STEP = 6591 : ISAVE=500
about to add_rule: input_line
ON_STEP = 6591 : ISAVE=500
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 14 ISAVE
500
Autopilot: Rule Assigned 40
n_rules= 40
card_autopilot 1: input_line
ON_STEP = 6591 : ISAVE=500
card_autopilot 2: input_line
ON_STEP = 6591 : ELECTRON_DAMPING =0.00
about to add_rule: input_line
ON_STEP = 6591 : ELECTRON_DAMPING =0.00
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 14 ELECTRON_DAMPING
0.00
Autopilot: Rule Assigned 41
n_rules= 41
card_autopilot 1: input_line
ON_STEP = 6591 : ELECTRON_DAMPING =0.00
card_autopilot 2: input_line
ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE'
about to add_rule: input_line
ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE'
ADD_RULE: pilot_type
AUTO
ADD_RULE: POWER STEERING
ASSIGNING RULE: event var value 14 ION_TEMPERATURE
NOSE
Autopilot: Rule Assigned 42
n_rules= 42
card_autopilot 1: input_line
ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE'
card_autopilot 2: input_line
ENDRULES
Job Title: WATER
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/espresso/pseudo/H_US.van
file type is 1: Vanderbilt US PP
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 1) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
Reading pseudopotential for specie # 2 from file :
/home/giannozz/espresso/pseudo/O_US.van
file type is 1: Vanderbilt US PP
============================================================
| pseudopotential report for atomic species: 2 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| oxygen PBE exchange-corr |
| z = 8. zv( 2) = 6. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -31.58351 Ry |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| rinner = 0.7000 0.7000 0.7000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
| ibeta l epsilon rcut |
| 1 0 -1.76 1.20 |
| 2 0 -0.66 1.20 |
| 3 1 -1.76 1.20 |
| 4 1 -0.66 1.20 |
============================================================
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 10000
Print out every 30 MD Steps
Reads from unit = 90
Writes to unit = 91
MD Simulation time step = 3.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 2495.53 [AU]
ibrav = 1
alat = 10.00000000
a1 = 10.00000000 0.00000000 0.00000000
a2 = 0.00000000 10.00000000 0.00000000
a3 = 0.00000000 0.00000000 10.00000000
b1 = 0.10000000 0.00000000 0.00000000
b2 = 0.00000000 0.10000000 0.00000000
b3 = 0.00000000 0.00000000 0.10000000
omega = 1000.00000000
Energy Cut-offs
---------------
Ecutwfc = 25.0 Ryd., Ecutrho = 200.0 Ryd., Ecuts = 100.0 Ryd.
Gcutwfc = 8.0 , Gcutrho = 22.5 Gcuts = 15.9
NOTA BENE: refg, mmx = 0.050000 4800
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-09, max = 250
verlet algorithm for electron dynamics
with friction frice = 0.1500 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND WANG
Using Generalized Gradient Corrections with
Exchange functional: PERDEW BURKE ERNZERHOF
Correlation functional: PERDEW BURKE ERNZERHOF
Exchange-correlation = PBE (1434)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 2 mass = 1837.36 (a.u.), 1.01 (amu) rcmax = 1.00 (a.u.)
0.571642 0.943352 0.965650
-0.243397 -0.435015 -1.378745
Species 2 atoms = 1 mass = 29165.15 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
-0.328246 -0.508525 0.413094
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 799, nstw = 97, nsts = 397
PEs n.st n.stw n.sts n.g n.gw n.gs
1 1597 193 793 47833 2103 16879
0 1597 193 793 47833 2103 16879
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 45 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nnrx ) = 91125
Number of x-y planes for each processors:
nr3l = 45
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
32 32 32 32 32 32 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 32 32 32
Local number of cell to store the grid ( nnrx ) = 32768
Number of x-y planes for each processors:
nr3sl = 32
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
20 20 20 20 20 20 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20
Local number of cell to store the grid ( nnrx ) = 8000
unit vectors of box grid cell
in real space: in reciprocal space:
4.4444 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.4444 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.4444 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23917 23917 23917
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 8440 8440 8440
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1052 1052 1052
Small box Mesh
ngb = 2085 not distributed to processors
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 2
H 0.057164 0.094335 0.096565
H -0.024340 -0.043502 -0.137874
Species 2 atoms = 1
O -0.032825 -0.050853 0.041309
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 2085 1
271 1
qqq
9.4958
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 2085 2
519 3
qqq
-0.2814 -0.1752 0.0000 0.0000
-0.1752 -0.1519 0.0000 0.0000
0.0000 0.0000 3.4543 -1.8676
0.0000 0.0000 -1.8676 0.9140
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
3.3279
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
1.1855 -0.0482 0.0000 0.0000
-0.0482 -0.1194 0.0000 0.0000
0.0000 0.0000 24.3757 -18.2972
0.0000 0.0000 -18.2972 13.6557
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
formf: eself= 29.52173
formf: vps(g=0)= -0.0029231 rhops(g=0)= -0.0010000
formf: sum_g vps(g)= -1.3050001 sum_g rhops(g)= -0.0902936
formf: vps(g=0)= -0.0018602 rhops(g=0)= -0.0060000
formf: sum_g vps(g)= -0.4498604 sum_g rhops(g)= -4.2878454
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.64044 0.0 0.0 14.62176 14.62176 14.62176 15.26221 0.0000 0.0000 0.0000 0.0000
2 1.33276 0.0 0.0 13.58654 13.58654 13.58654 14.91930 0.0000 0.0000 0.0000 0.0000
3 1.99579 0.0 0.0 12.09664 12.09664 12.09664 14.09243 0.0000 0.0000 0.0000 0.0000
4 2.54070 0.0 0.0 10.29525 10.29525 10.29525 12.83595 0.0000 0.0000 0.0000 0.0000
5 2.93551 0.0 0.0 8.30817 8.30817 8.30817 11.24368 0.0000 0.0000 0.0000 0.0000
6 3.18725 0.0 0.0 6.23437 6.23437 6.23437 9.42162 0.0000 0.0000 0.0000 0.0000
7 3.32658 0.0 0.0 4.13793 4.13793 4.13793 7.46451 0.0000 0.0000 0.0000 0.0000
8 3.39089 0.0 0.0 2.05010 2.05010 2.05010 5.44099 0.0000 0.0000 0.0000 0.0000
9 3.40913 0.0 0.0 -0.01836 -0.01836 -0.01836 3.39078 0.0000 0.0000 0.0000 0.0000
10 3.39280 0.0 0.0 -2.05995 -2.05995 -2.05995 1.33285 0.0000 0.0000 0.0000 0.0000
11 3.33503 0.0 0.0 -4.05519 -4.05519 -4.05519 -0.72016 0.0000 0.0000 0.0000 0.0000
12 3.21842 0.0 0.0 -5.96558 -5.96558 -5.96558 -2.74715 0.0000 0.0000 0.0000 0.0000
13 3.02808 0.0 0.0 -7.73846 -7.73846 -7.73846 -4.71039 0.0000 0.0000 0.0000 0.0000
14 2.76311 0.0 0.0 -9.32149 -9.32149 -9.32149 -6.55838 0.0000 0.0000 0.0000 0.0000
15 2.44046 0.0 0.0 -10.67884 -10.67884 -10.67884 -8.23838 0.0000 0.0000 0.0000 0.0000
16 2.08944 0.0 0.0 -11.80046 -11.80046 -11.80046 -9.71102 0.0000 0.0000 0.0000 0.0000
17 1.74158 0.0 0.0 -12.70088 -12.70088 -12.70088 -10.95930 0.0000 0.0000 0.0000 0.0000
18 1.42197 0.0 0.0 -13.41062 -13.41062 -13.41062 -11.98866 0.0000 0.0000 0.0000 0.0000
19 1.14531 0.0 0.0 -13.96614 -13.96614 -13.96614 -12.82084 0.0000 0.0000 0.0000 0.0000
20 0.91652 0.0 0.0 -14.40233 -14.40233 -14.40233 -13.48581 0.0000 0.0000 0.0000 0.0000
21 0.73354 0.0 0.0 -14.74865 -14.74865 -14.74865 -14.01510 0.0000 0.0000 0.0000 0.0000
22 0.59051 0.0 0.0 -15.02811 -15.02811 -15.02811 -14.43761 0.0000 0.0000 0.0000 0.0000
23 0.48019 0.0 0.0 -15.25785 -15.25785 -15.25785 -14.77766 0.0000 0.0000 0.0000 0.0000
24 0.39561 0.0 0.0 -15.45027 -15.45027 -15.45027 -15.05466 0.0000 0.0000 0.0000 0.0000
25 0.33073 0.0 0.0 -15.61430 -15.61430 -15.61430 -15.28357 0.0000 0.0000 0.0000 0.0000
26 0.28069 0.0 0.0 -15.75634 -15.75634 -15.75634 -15.47564 0.0000 0.0000 0.0000 0.0000
27 0.24175 0.0 0.0 -15.88106 -15.88106 -15.88106 -15.63931 0.0000 0.0000 0.0000 0.0000
28 0.21109 0.0 0.0 -15.99190 -15.99190 -15.99190 -15.78081 0.0000 0.0000 0.0000 0.0000
29 0.18661 0.0 0.0 -16.09143 -16.09143 -16.09143 -15.90481 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 30
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -16.18155 Hartree a.u.
kinetic energy = 8.51609 Hartree a.u.
electrostatic energy = -23.03200 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.38661 Hartree a.u.
n-l pseudopotential energy = 4.85180 Hartree a.u.
exchange-correlation energy = -4.13084 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-27.86 -14.58 -9.05 -1.14
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
30 0.16677 0.0 0.0 -16.18155 -16.18155 -16.18155 -16.01478 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.890 sec.
in while: event_index 1
========================================
EMPLOY RULES:
CURRENT_NFI= 31
event_index= 1
event_step== 31
========================================
RULE EVENT: dt 5.00000000000000
in while after: event_index 2
31 0.15040 0.0 0.0 -16.26375 -16.26375 -16.26375 -16.11334 0.0000 0.0000 0.0000 0.0000
32 0.13667 0.0 0.0 -16.33912 -16.33912 -16.33912 -16.20245 0.0000 0.0000 0.0000 0.0000
33 0.12491 0.0 0.0 -16.40850 -16.40850 -16.40850 -16.28359 0.0000 0.0000 0.0000 0.0000
34 0.11468 0.0 0.0 -16.47255 -16.47255 -16.47255 -16.35787 0.0000 0.0000 0.0000 0.0000
35 0.10560 0.0 0.0 -16.53177 -16.53177 -16.53177 -16.42617 0.0000 0.0000 0.0000 0.0000
36 0.09744 0.0 0.0 -16.58657 -16.58657 -16.58657 -16.48913 0.0000 0.0000 0.0000 0.0000
37 0.09001 0.0 0.0 -16.63727 -16.63727 -16.63727 -16.54727 0.0000 0.0000 0.0000 0.0000
38 0.08317 0.0 0.0 -16.68417 -16.68417 -16.68417 -16.60100 0.0000 0.0000 0.0000 0.0000
39 0.07685 0.0 0.0 -16.72752 -16.72752 -16.72752 -16.65067 0.0000 0.0000 0.0000 0.0000
40 0.07097 0.0 0.0 -16.76755 -16.76755 -16.76755 -16.69658 0.0000 0.0000 0.0000 0.0000
41 0.06550 0.0 0.0 -16.80447 -16.80447 -16.80447 -16.73898 0.0000 0.0000 0.0000 0.0000
42 0.06039 0.0 0.0 -16.83850 -16.83850 -16.83850 -16.77810 0.0000 0.0000 0.0000 0.0000
43 0.05563 0.0 0.0 -16.86981 -16.86981 -16.86981 -16.81418 0.0000 0.0000 0.0000 0.0000
44 0.05119 0.0 0.0 -16.89860 -16.89860 -16.89860 -16.84741 0.0000 0.0000 0.0000 0.0000
45 0.04705 0.0 0.0 -16.92503 -16.92503 -16.92503 -16.87798 0.0000 0.0000 0.0000 0.0000
46 0.04319 0.0 0.0 -16.94927 -16.94927 -16.94927 -16.90608 0.0000 0.0000 0.0000 0.0000
47 0.03961 0.0 0.0 -16.97148 -16.97148 -16.97148 -16.93187 0.0000 0.0000 0.0000 0.0000
48 0.03629 0.0 0.0 -16.99181 -16.99181 -16.99181 -16.95552 0.0000 0.0000 0.0000 0.0000
49 0.03322 0.0 0.0 -17.01040 -17.01040 -17.01040 -16.97718 0.0000 0.0000 0.0000 0.0000
50 0.03038 0.0 0.0 -17.02738 -17.02738 -17.02738 -16.99700 0.0000 0.0000 0.0000 0.0000
51 0.02775 0.0 0.0 -17.04288 -17.04288 -17.04288 -17.01513 0.0000 0.0000 0.0000 0.0000
52 0.02534 0.0 0.0 -17.05703 -17.05703 -17.05703 -17.03169 0.0000 0.0000 0.0000 0.0000
53 0.02312 0.0 0.0 -17.06992 -17.06992 -17.06992 -17.04680 0.0000 0.0000 0.0000 0.0000
54 0.02108 0.0 0.0 -17.08167 -17.08167 -17.08167 -17.06059 0.0000 0.0000 0.0000 0.0000
55 0.01921 0.0 0.0 -17.09237 -17.09237 -17.09237 -17.07316 0.0000 0.0000 0.0000 0.0000
56 0.01750 0.0 0.0 -17.10212 -17.10212 -17.10212 -17.08462 0.0000 0.0000 0.0000 0.0000
57 0.01594 0.0 0.0 -17.11099 -17.11099 -17.11099 -17.09505 0.0000 0.0000 0.0000 0.0000
58 0.01451 0.0 0.0 -17.11906 -17.11906 -17.11906 -17.10455 0.0000 0.0000 0.0000 0.0000
59 0.01321 0.0 0.0 -17.12641 -17.12641 -17.12641 -17.11320 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 60
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.13309 Hartree a.u.
kinetic energy = 8.02943 Hartree a.u.
electrostatic energy = -23.00375 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.50108 Hartree a.u.
n-l pseudopotential energy = 4.59103 Hartree a.u.
exchange-correlation energy = -4.24872 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.54 -12.35 -7.80 -6.20
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
60 0.01202 0.0 0.0 -17.13309 -17.13309 -17.13309 -17.12107 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.778 sec.
in while: event_index 2
========================================
EMPLOY RULES:
CURRENT_NFI= 61
event_index= 2
event_step== 61
========================================
RULE EVENT: dt 10.0000000000000
in while after: event_index 3
61 0.01094 0.0 0.0 -17.13917 -17.13917 -17.13917 -17.12824 0.0000 0.0000 0.0000 0.0000
62 0.00995 0.0 0.0 -17.14470 -17.14470 -17.14470 -17.13475 0.0000 0.0000 0.0000 0.0000
63 0.00905 0.0 0.0 -17.14973 -17.14973 -17.14973 -17.14068 0.0000 0.0000 0.0000 0.0000
64 0.00823 0.0 0.0 -17.15431 -17.15431 -17.15431 -17.14608 0.0000 0.0000 0.0000 0.0000
65 0.00749 0.0 0.0 -17.15847 -17.15847 -17.15847 -17.15098 0.0000 0.0000 0.0000 0.0000
66 0.00681 0.0 0.0 -17.16226 -17.16226 -17.16226 -17.15545 0.0000 0.0000 0.0000 0.0000
67 0.00620 0.0 0.0 -17.16570 -17.16570 -17.16570 -17.15951 0.0000 0.0000 0.0000 0.0000
68 0.00564 0.0 0.0 -17.16884 -17.16884 -17.16884 -17.16320 0.0000 0.0000 0.0000 0.0000
69 0.00513 0.0 0.0 -17.17169 -17.17169 -17.17169 -17.16656 0.0000 0.0000 0.0000 0.0000
70 0.00466 0.0 0.0 -17.17428 -17.17428 -17.17428 -17.16961 0.0000 0.0000 0.0000 0.0000
71 0.00424 0.0 0.0 -17.17664 -17.17664 -17.17664 -17.17239 0.0000 0.0000 0.0000 0.0000
72 0.00386 0.0 0.0 -17.17878 -17.17878 -17.17878 -17.17492 0.0000 0.0000 0.0000 0.0000
73 0.00351 0.0 0.0 -17.18074 -17.18074 -17.18074 -17.17722 0.0000 0.0000 0.0000 0.0000
74 0.00320 0.0 0.0 -17.18252 -17.18252 -17.18252 -17.17932 0.0000 0.0000 0.0000 0.0000
75 0.00291 0.0 0.0 -17.18414 -17.18414 -17.18414 -17.18122 0.0000 0.0000 0.0000 0.0000
76 0.00265 0.0 0.0 -17.18561 -17.18561 -17.18561 -17.18296 0.0000 0.0000 0.0000 0.0000
77 0.00241 0.0 0.0 -17.18695 -17.18695 -17.18695 -17.18454 0.0000 0.0000 0.0000 0.0000
78 0.00220 0.0 0.0 -17.18818 -17.18818 -17.18818 -17.18598 0.0000 0.0000 0.0000 0.0000
79 0.00200 0.0 0.0 -17.18929 -17.18929 -17.18929 -17.18729 0.0000 0.0000 0.0000 0.0000
80 0.00183 0.0 0.0 -17.19031 -17.19031 -17.19031 -17.18848 0.0000 0.0000 0.0000 0.0000
81 0.00166 0.0 0.0 -17.19124 -17.19124 -17.19124 -17.18957 0.0000 0.0000 0.0000 0.0000
82 0.00152 0.0 0.0 -17.19208 -17.19208 -17.19208 -17.19056 0.0000 0.0000 0.0000 0.0000
83 0.00138 0.0 0.0 -17.19285 -17.19285 -17.19285 -17.19147 0.0000 0.0000 0.0000 0.0000
84 0.00126 0.0 0.0 -17.19356 -17.19356 -17.19356 -17.19229 0.0000 0.0000 0.0000 0.0000
85 0.00115 0.0 0.0 -17.19420 -17.19420 -17.19420 -17.19305 0.0000 0.0000 0.0000 0.0000
86 0.00105 0.0 0.0 -17.19479 -17.19479 -17.19479 -17.19373 0.0000 0.0000 0.0000 0.0000
87 0.00096 0.0 0.0 -17.19532 -17.19532 -17.19532 -17.19436 0.0000 0.0000 0.0000 0.0000
88 0.00088 0.0 0.0 -17.19581 -17.19581 -17.19581 -17.19493 0.0000 0.0000 0.0000 0.0000
89 0.00080 0.0 0.0 -17.19626 -17.19626 -17.19626 -17.19546 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 90
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19667 Hartree a.u.
kinetic energy = 7.93311 Hartree a.u.
electrostatic energy = -22.94648 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.49803 Hartree a.u.
n-l pseudopotential energy = 4.55179 Hartree a.u.
exchange-correlation energy = -4.23706 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.75 -12.51 -8.50 -6.51
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
90 0.00073 0.0 0.0 -17.19667 -17.19667 -17.19667 -17.19593 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.785 sec.
in while: event_index 3
========================================
EMPLOY RULES:
CURRENT_NFI= 91
event_index= 3
event_step== 91
========================================
RULE EVENT: isave 100
RULE EVENT: iprint 100
RULE EVENT: dt 15.0000000000000
in while after: event_index 4
91 0.00067 0.0 0.0 -17.19704 -17.19704 -17.19704 -17.19637 0.0000 0.0000 0.0000 0.0000
92 0.00061 0.0 0.0 -17.19738 -17.19738 -17.19738 -17.19677 0.0000 0.0000 0.0000 0.0000
93 0.00056 0.0 0.0 -17.19769 -17.19769 -17.19769 -17.19713 0.0000 0.0000 0.0000 0.0000
94 0.00051 0.0 0.0 -17.19798 -17.19798 -17.19798 -17.19747 0.0000 0.0000 0.0000 0.0000
95 0.00047 0.0 0.0 -17.19824 -17.19824 -17.19824 -17.19777 0.0000 0.0000 0.0000 0.0000
96 0.00043 0.0 0.0 -17.19848 -17.19848 -17.19848 -17.19805 0.0000 0.0000 0.0000 0.0000
97 0.00039 0.0 0.0 -17.19870 -17.19870 -17.19870 -17.19831 0.0000 0.0000 0.0000 0.0000
98 0.00036 0.0 0.0 -17.19890 -17.19890 -17.19890 -17.19854 0.0000 0.0000 0.0000 0.0000
99 0.00033 0.0 0.0 -17.19908 -17.19908 -17.19908 -17.19875 0.0000 0.0000 0.0000 0.0000
100 0.00030 0.0 0.0 -17.19925 -17.19925 -17.19925 -17.19895 0.0000 0.0000 0.0000 0.0000
101 0.00028 0.0 0.0 -17.19940 -17.19940 -17.19940 -17.19913 0.0000 0.0000 0.0000 0.0000
102 0.00025 0.0 0.0 -17.19955 -17.19955 -17.19955 -17.19929 0.0000 0.0000 0.0000 0.0000
103 0.00023 0.0 0.0 -17.19968 -17.19968 -17.19968 -17.19944 0.0000 0.0000 0.0000 0.0000
104 0.00021 0.0 0.0 -17.19980 -17.19980 -17.19980 -17.19958 0.0000 0.0000 0.0000 0.0000
105 0.00020 0.0 0.0 -17.19990 -17.19990 -17.19990 -17.19971 0.0000 0.0000 0.0000 0.0000
106 0.00018 0.0 0.0 -17.20000 -17.20000 -17.20000 -17.19983 0.0000 0.0000 0.0000 0.0000
107 0.00016 0.0 0.0 -17.20010 -17.20010 -17.20010 -17.19993 0.0000 0.0000 0.0000 0.0000
108 0.00015 0.0 0.0 -17.20018 -17.20018 -17.20018 -17.20003 0.0000 0.0000 0.0000 0.0000
109 0.00014 0.0 0.0 -17.20026 -17.20026 -17.20026 -17.20012 0.0000 0.0000 0.0000 0.0000
110 0.00013 0.0 0.0 -17.20033 -17.20033 -17.20033 -17.20020 0.0000 0.0000 0.0000 0.0000
111 0.00012 0.0 0.0 -17.20040 -17.20040 -17.20040 -17.20028 0.0000 0.0000 0.0000 0.0000
112 0.00011 0.0 0.0 -17.20046 -17.20046 -17.20046 -17.20035 0.0000 0.0000 0.0000 0.0000
113 0.00010 0.0 0.0 -17.20051 -17.20051 -17.20051 -17.20041 0.0000 0.0000 0.0000 0.0000
114 0.00009 0.0 0.0 -17.20056 -17.20056 -17.20056 -17.20047 0.0000 0.0000 0.0000 0.0000
115 0.00008 0.0 0.0 -17.20061 -17.20061 -17.20061 -17.20053 0.0000 0.0000 0.0000 0.0000
116 0.00008 0.0 0.0 -17.20066 -17.20066 -17.20066 -17.20058 0.0000 0.0000 0.0000 0.0000
117 0.00007 0.0 0.0 -17.20070 -17.20070 -17.20070 -17.20062 0.0000 0.0000 0.0000 0.0000
118 0.00007 0.0 0.0 -17.20073 -17.20073 -17.20073 -17.20067 0.0000 0.0000 0.0000 0.0000
119 0.00006 0.0 0.0 -17.20077 -17.20077 -17.20077 -17.20071 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 120
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20080 Hartree a.u.
kinetic energy = 7.92375 Hartree a.u.
electrostatic energy = -22.94025 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.49758 Hartree a.u.
n-l pseudopotential energy = 4.54693 Hartree a.u.
exchange-correlation energy = -4.23365 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.84 -12.57 -8.61 -6.59
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
120 0.00006 0.0 0.0 -17.20080 -17.20080 -17.20080 -17.20074 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.787 sec.
121 0.00005 0.0 0.0 -17.20083 -17.20083 -17.20083 -17.20078 0.0000 0.0000 0.0000 0.0000
122 0.00005 0.0 0.0 -17.20085 -17.20085 -17.20085 -17.20081 0.0000 0.0000 0.0000 0.0000
123 0.00004 0.0 0.0 -17.20088 -17.20088 -17.20088 -17.20083 0.0000 0.0000 0.0000 0.0000
124 0.00004 0.0 0.0 -17.20090 -17.20090 -17.20090 -17.20086 0.0000 0.0000 0.0000 0.0000
125 0.00004 0.0 0.0 -17.20092 -17.20092 -17.20092 -17.20089 0.0000 0.0000 0.0000 0.0000
126 0.00003 0.0 0.0 -17.20094 -17.20094 -17.20094 -17.20091 0.0000 0.0000 0.0000 0.0000
127 0.00003 0.0 0.0 -17.20096 -17.20096 -17.20096 -17.20093 0.0000 0.0000 0.0000 0.0000
128 0.00003 0.0 0.0 -17.20098 -17.20098 -17.20098 -17.20095 0.0000 0.0000 0.0000 0.0000
129 0.00003 0.0 0.0 -17.20099 -17.20099 -17.20099 -17.20097 0.0000 0.0000 0.0000 0.0000
130 0.00003 0.0 0.0 -17.20101 -17.20101 -17.20101 -17.20098 0.0000 0.0000 0.0000 0.0000
131 0.00002 0.0 0.0 -17.20102 -17.20102 -17.20102 -17.20100 0.0000 0.0000 0.0000 0.0000
132 0.00002 0.0 0.0 -17.20103 -17.20103 -17.20103 -17.20101 0.0000 0.0000 0.0000 0.0000
133 0.00002 0.0 0.0 -17.20104 -17.20104 -17.20104 -17.20102 0.0000 0.0000 0.0000 0.0000
134 0.00002 0.0 0.0 -17.20106 -17.20106 -17.20106 -17.20104 0.0000 0.0000 0.0000 0.0000
135 0.00002 0.0 0.0 -17.20107 -17.20107 -17.20107 -17.20105 0.0000 0.0000 0.0000 0.0000
136 0.00002 0.0 0.0 -17.20107 -17.20107 -17.20107 -17.20106 0.0000 0.0000 0.0000 0.0000
137 0.00002 0.0 0.0 -17.20108 -17.20108 -17.20108 -17.20107 0.0000 0.0000 0.0000 0.0000
138 0.00001 0.0 0.0 -17.20109 -17.20109 -17.20109 -17.20108 0.0000 0.0000 0.0000 0.0000
139 0.00001 0.0 0.0 -17.20110 -17.20110 -17.20110 -17.20109 0.0000 0.0000 0.0000 0.0000
140 0.00001 0.0 0.0 -17.20111 -17.20111 -17.20111 -17.20109 0.0000 0.0000 0.0000 0.0000
141 0.00001 0.0 0.0 -17.20111 -17.20111 -17.20111 -17.20110 0.0000 0.0000 0.0000 0.0000
142 0.00001 0.0 0.0 -17.20112 -17.20112 -17.20112 -17.20111 0.0000 0.0000 0.0000 0.0000
143 0.00001 0.0 0.0 -17.20112 -17.20112 -17.20112 -17.20111 0.0000 0.0000 0.0000 0.0000
144 0.00001 0.0 0.0 -17.20113 -17.20113 -17.20113 -17.20112 0.0000 0.0000 0.0000 0.0000
145 0.00001 0.0 0.0 -17.20113 -17.20113 -17.20113 -17.20112 0.0000 0.0000 0.0000 0.0000
146 0.00001 0.0 0.0 -17.20114 -17.20114 -17.20114 -17.20113 0.0000 0.0000 0.0000 0.0000
147 0.00001 0.0 0.0 -17.20114 -17.20114 -17.20114 -17.20113 0.0000 0.0000 0.0000 0.0000
148 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20114 0.0000 0.0000 0.0000 0.0000
149 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20114 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 150
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20115 Hartree a.u.
kinetic energy = 7.92318 Hartree a.u.
electrostatic energy = -22.93942 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.49771 Hartree a.u.
n-l pseudopotential energy = 4.54581 Hartree a.u.
exchange-correlation energy = -4.23301 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.86 -12.59 -8.63 -6.61
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
150 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20115 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.784 sec.
151 0.00001 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20115 0.0000 0.0000 0.0000 0.0000
152 0.00001 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20115 0.0000 0.0000 0.0000 0.0000
153 0.00000 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20116 0.0000 0.0000 0.0000 0.0000
154 0.00000 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20116 0.0000 0.0000 0.0000 0.0000
155 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20116 0.0000 0.0000 0.0000 0.0000
156 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000
157 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000
158 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000
159 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20117 0.0000 0.0000 0.0000 0.0000
160 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20117 0.0000 0.0000 0.0000 0.0000
161 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000
162 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000
163 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000
164 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000
165 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000
166 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20118 0.0000 0.0000 0.0000 0.0000
167 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
168 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
169 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
170 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
171 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
172 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
173 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
174 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
175 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000
176 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20119 0.0000 0.0000 0.0000 0.0000
177 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20119 0.0000 0.0000 0.0000 0.0000
178 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
179 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 180
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20120 Hartree a.u.
kinetic energy = 7.92337 Hartree a.u.
electrostatic energy = -22.93930 Hartree a.u.
esr = 0.15634 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.49781 Hartree a.u.
n-l pseudopotential energy = 4.54544 Hartree a.u.
exchange-correlation energy = -4.23290 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.86 -12.59 -8.64 -6.61
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.571642E+00 0.943352E+00 0.965650E+00
H -0.243397E+00 -0.435015E+00 -0.137874E+01
O -0.328246E+00 -0.508525E+00 0.413094E+00
ATOMIC_VELOCITIES
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
180 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
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restart file written in 0.818 sec.
181 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
182 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
183 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
184 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
185 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
186 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
187 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
188 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
189 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
190 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
in while: event_index 4
========================================
EMPLOY RULES:
CURRENT_NFI= 191
event_index= 4
event_step== 191
========================================
RULE EVENT: isave 500
RULE EVENT: electron_damping 0.000000000000000E+000
RULE EVENT: ion_dynamics
DAMP
in while after: event_index 5
191 0.00000 0.0 0.1 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
192 0.00000 0.0 1.0 -17.20121 -17.20121 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
193 0.00000 0.0 2.6 -17.20124 -17.20124 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
194 0.00000 0.0 5.1 -17.20127 -17.20127 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
195 0.00000 0.0 8.3 -17.20132 -17.20132 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
196 0.00000 0.0 12.0 -17.20137 -17.20137 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
197 0.00000 0.0 16.3 -17.20144 -17.20144 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000
198 0.00000 0.0 21.0 -17.20151 -17.20151 -17.20121 -17.20120 0.0000 0.0000 0.0000 0.0000
199 0.00000 0.0 26.0 -17.20158 -17.20158 -17.20121 -17.20120 0.0000 0.0000 0.0000 0.0000
200 0.00001 0.0 31.1 -17.20166 -17.20166 -17.20121 -17.20121 0.0000 0.0000 0.0000 0.0000
201 0.00001 0.0 36.3 -17.20173 -17.20173 -17.20122 -17.20121 0.0000 0.0000 0.0000 0.0000
202 0.00001 0.0 41.4 -17.20181 -17.20181 -17.20123 -17.20121 0.0000 0.0000 0.0000 0.0000
203 0.00002 0.0 46.3 -17.20189 -17.20189 -17.20124 -17.20122 0.0000 0.0000 0.0000 0.0000
204 0.00002 0.0 50.9 -17.20197 -17.20197 -17.20125 -17.20123 0.0000 0.0000 0.0000 0.0000
205 0.00002 0.0 55.1 -17.20205 -17.20205 -17.20127 -17.20124 0.0000 0.0000 0.0000 0.0000
206 0.00003 0.0 58.9 -17.20213 -17.20213 -17.20129 -17.20126 0.0000 0.0000 0.0000 0.0000
207 0.00004 0.0 62.2 -17.20220 -17.20220 -17.20131 -17.20127 0.0000 0.0000 0.0000 0.0000
208 0.00004 0.0 65.0 -17.20227 -17.20227 -17.20134 -17.20130 0.0000 0.0000 0.0000 0.0000
209 0.00005 0.0 67.2 -17.20233 -17.20233 -17.20137 -17.20132 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 210
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20239 Hartree a.u.
kinetic energy = 7.90972 Hartree a.u.
electrostatic energy = -22.95681 Hartree a.u.
esr = 0.14064 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.46400 Hartree a.u.
n-l pseudopotential energy = 4.53488 Hartree a.u.
exchange-correlation energy = -4.22618 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.54 -12.34 -8.51 -6.45
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.584696E+00 0.964138E+00 0.974711E+00
H -0.242851E+00 -0.435154E+00 -0.140466E+01
O -0.329102E+00 -0.509826E+00 0.414156E+00
ATOMIC_VELOCITIES
H 0.359430E-03 0.570711E-03 0.249540E-03
H 0.139339E-04 -0.575400E-05 -0.711941E-03
O -0.235214E-04 -0.355915E-04 0.291306E-04
Forces acting on atoms (au):
H 0.270247E-02 0.403760E-02 0.881551E-03
H 0.475993E-03 0.508056E-03 -0.473244E-02
O 0.605612E-02 0.930219E-02 -0.713849E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 99.05 0.0007
2 8.19 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
210 0.00006 0.0 68.8 -17.20239 -17.20239 -17.20141 -17.20135 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.781 sec.
211 0.00006 0.0 69.8 -17.20245 -17.20245 -17.20145 -17.20139 0.0000 0.0000 0.0000 0.0000
212 0.00007 0.0 70.2 -17.20250 -17.20250 -17.20150 -17.20143 0.0000 0.0000 0.0000 0.0000
213 0.00008 0.0 70.1 -17.20255 -17.20255 -17.20155 -17.20147 0.0000 0.0000 0.0000 0.0000
214 0.00008 0.0 69.4 -17.20259 -17.20259 -17.20160 -17.20152 0.0000 0.0000 0.0000 0.0000
215 0.00009 0.0 68.2 -17.20263 -17.20263 -17.20166 -17.20157 0.0000 0.0000 0.0000 0.0000
216 0.00010 0.0 66.5 -17.20267 -17.20267 -17.20172 -17.20162 0.0000 0.0000 0.0000 0.0000
217 0.00010 0.0 64.5 -17.20270 -17.20270 -17.20178 -17.20168 0.0000 0.0000 0.0000 0.0000
218 0.00010 0.0 62.0 -17.20273 -17.20273 -17.20184 -17.20174 0.0000 0.0000 0.0000 0.0000
219 0.00011 0.0 59.3 -17.20275 -17.20275 -17.20191 -17.20180 0.0000 0.0000 0.0000 0.0000
220 0.00011 0.0 56.3 -17.20278 -17.20278 -17.20197 -17.20187 0.0000 0.0000 0.0000 0.0000
221 0.00011 0.0 53.0 -17.20280 -17.20280 -17.20204 -17.20193 0.0000 0.0000 0.0000 0.0000
222 0.00011 0.0 49.6 -17.20282 -17.20282 -17.20211 -17.20200 0.0000 0.0000 0.0000 0.0000
223 0.00011 0.0 46.1 -17.20283 -17.20283 -17.20218 -17.20206 0.0000 0.0000 0.0000 0.0000
224 0.00011 0.0 42.6 -17.20285 -17.20285 -17.20224 -17.20213 0.0000 0.0000 0.0000 0.0000
225 0.00011 0.0 39.0 -17.20286 -17.20286 -17.20230 -17.20220 0.0000 0.0000 0.0000 0.0000
226 0.00011 0.0 35.4 -17.20287 -17.20287 -17.20237 -17.20226 0.0000 0.0000 0.0000 0.0000
227 0.00010 0.0 32.0 -17.20288 -17.20288 -17.20243 -17.20233 0.0000 0.0000 0.0000 0.0000
228 0.00010 0.0 28.6 -17.20289 -17.20289 -17.20249 -17.20239 0.0000 0.0000 0.0000 0.0000
229 0.00010 0.0 25.3 -17.20290 -17.20290 -17.20254 -17.20245 0.0000 0.0000 0.0000 0.0000
230 0.00009 0.0 22.2 -17.20291 -17.20291 -17.20259 -17.20250 0.0000 0.0000 0.0000 0.0000
231 0.00009 0.0 19.3 -17.20292 -17.20292 -17.20265 -17.20256 0.0000 0.0000 0.0000 0.0000
232 0.00008 0.0 16.5 -17.20293 -17.20293 -17.20269 -17.20261 0.0000 0.0000 0.0000 0.0000
233 0.00008 0.0 14.0 -17.20294 -17.20294 -17.20274 -17.20266 0.0000 0.0000 0.0000 0.0000
234 0.00007 0.0 11.7 -17.20294 -17.20294 -17.20278 -17.20271 0.0000 0.0000 0.0000 0.0000
235 0.00007 0.0 9.6 -17.20295 -17.20295 -17.20281 -17.20275 0.0000 0.0000 0.0000 0.0000
236 0.00006 0.0 7.7 -17.20296 -17.20296 -17.20285 -17.20279 0.0000 0.0000 0.0000 0.0000
237 0.00006 0.0 6.1 -17.20297 -17.20297 -17.20288 -17.20282 0.0000 0.0000 0.0000 0.0000
238 0.00005 0.0 4.7 -17.20298 -17.20298 -17.20291 -17.20286 0.0000 0.0000 0.0000 0.0000
239 0.00005 0.0 3.5 -17.20298 -17.20298 -17.20294 -17.20289 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 240
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20299 Hartree a.u.
kinetic energy = 7.84226 Hartree a.u.
electrostatic energy = -22.95211 Hartree a.u.
esr = 0.11682 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40318 Hartree a.u.
n-l pseudopotential energy = 4.51000 Hartree a.u.
exchange-correlation energy = -4.19996 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.33 -12.17 -8.51 -6.45
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.607802E+00 0.100010E+01 0.990245E+00
H -0.242172E+00 -0.435990E+00 -0.144956E+01
O -0.330601E+00 -0.512039E+00 0.416006E+00
ATOMIC_VELOCITIES
H 0.780642E-04 0.106898E-03 0.365618E-04
H 0.921621E-06 -0.732366E-05 -0.132633E-03
O -0.497600E-05 -0.627307E-05 0.605237E-05
Forces acting on atoms (au):
H -0.734458E-02 -0.120069E-01 -0.607802E-02
H 0.214939E-04 0.557302E-03 0.152231E-01
O 0.995372E-02 0.153068E-01 -0.117680E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.53 0.0051
2 0.31 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
240 0.00004 0.0 2.5 -17.20299 -17.20299 -17.20296 -17.20292 0.0000 0.0000 0.0000 0.0000
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241 0.00004 0.0 1.6 -17.20300 -17.20300 -17.20298 -17.20294 0.0000 0.0000 0.0000 0.0000
242 0.00003 0.0 1.0 -17.20301 -17.20301 -17.20300 -17.20296 0.0000 0.0000 0.0000 0.0000
243 0.00003 0.0 0.5 -17.20302 -17.20302 -17.20301 -17.20298 0.0000 0.0000 0.0000 0.0000
244 0.00003 0.0 0.2 -17.20303 -17.20303 -17.20303 -17.20300 0.0000 0.0000 0.0000 0.0000
245 0.00002 0.0 0.1 -17.20304 -17.20304 -17.20304 -17.20302 0.0000 0.0000 0.0000 0.0000
246 0.00002 0.0 0.0 -17.20305 -17.20305 -17.20305 -17.20303 0.0000 0.0000 0.0000 0.0000
247 0.00002 0.0 0.1 -17.20306 -17.20306 -17.20306 -17.20304 0.0000 0.0000 0.0000 0.0000
248 0.00001 0.0 0.3 -17.20307 -17.20307 -17.20306 -17.20305 0.0000 0.0000 0.0000 0.0000
249 0.00001 0.0 0.5 -17.20308 -17.20308 -17.20307 -17.20306 0.0000 0.0000 0.0000 0.0000
250 0.00001 0.0 0.8 -17.20309 -17.20309 -17.20308 -17.20307 0.0000 0.0000 0.0000 0.0000
251 0.00001 0.0 1.1 -17.20310 -17.20310 -17.20308 -17.20307 0.0000 0.0000 0.0000 0.0000
252 0.00001 0.0 1.5 -17.20311 -17.20311 -17.20308 -17.20308 0.0000 0.0000 0.0000 0.0000
253 0.00001 0.0 1.9 -17.20311 -17.20311 -17.20309 -17.20308 0.0000 0.0000 0.0000 0.0000
254 0.00001 0.0 2.4 -17.20312 -17.20312 -17.20309 -17.20308 0.0000 0.0000 0.0000 0.0000
255 0.00000 0.0 2.8 -17.20313 -17.20313 -17.20309 -17.20309 0.0000 0.0000 0.0000 0.0000
256 0.00000 0.0 3.2 -17.20314 -17.20314 -17.20309 -17.20309 0.0000 0.0000 0.0000 0.0000
257 0.00000 0.0 3.6 -17.20315 -17.20315 -17.20310 -17.20309 0.0000 0.0000 0.0000 0.0000
258 0.00000 0.0 4.0 -17.20316 -17.20316 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000
259 0.00000 0.0 4.3 -17.20316 -17.20316 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000
260 0.00000 0.0 4.6 -17.20317 -17.20317 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000
261 0.00000 0.0 4.9 -17.20317 -17.20317 -17.20311 -17.20310 0.0000 0.0000 0.0000 0.0000
262 0.00000 0.0 5.1 -17.20318 -17.20318 -17.20311 -17.20310 0.0000 0.0000 0.0000 0.0000
263 0.00000 0.0 5.3 -17.20319 -17.20319 -17.20311 -17.20311 0.0000 0.0000 0.0000 0.0000
264 0.00000 0.0 5.4 -17.20319 -17.20319 -17.20311 -17.20311 0.0000 0.0000 0.0000 0.0000
265 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20311 0.0000 0.0000 0.0000 0.0000
266 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20312 0.0000 0.0000 0.0000 0.0000
267 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20312 0.0000 0.0000 0.0000 0.0000
268 0.00001 0.0 5.4 -17.20321 -17.20321 -17.20313 -17.20312 0.0000 0.0000 0.0000 0.0000
269 0.00001 0.0 5.4 -17.20321 -17.20321 -17.20313 -17.20313 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 270
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20321 Hartree a.u.
kinetic energy = 7.84063 Hartree a.u.
electrostatic energy = -22.94343 Hartree a.u.
esr = 0.12139 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41441 Hartree a.u.
n-l pseudopotential energy = 4.51360 Hartree a.u.
exchange-correlation energy = -4.19961 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.29 -8.61 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.604469E+00 0.992790E+00 0.984703E+00
H -0.241942E+00 -0.435635E+00 -0.144006E+01
O -0.330405E+00 -0.511601E+00 0.415757E+00
ATOMIC_VELOCITIES
H -0.793355E-04 -0.151074E-03 -0.106454E-03
H 0.743753E-05 0.153654E-04 0.195703E-03
O 0.452947E-05 0.854946E-05 -0.562254E-05
Forces acting on atoms (au):
H 0.707262E-03 0.111080E-02 0.534552E-03
H 0.352676E-04 0.240490E-04 -0.142871E-02
O -0.471771E-02 -0.738452E-02 0.647280E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 7.64 0.0038
2 0.38 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
270 0.00001 0.0 5.2 -17.20321 -17.20321 -17.20314 -17.20313 0.0000 0.0000 0.0000 0.0000
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271 0.00001 0.0 5.1 -17.20321 -17.20321 -17.20314 -17.20313 0.0000 0.0000 0.0000 0.0000
272 0.00001 0.0 4.9 -17.20322 -17.20322 -17.20315 -17.20314 0.0000 0.0000 0.0000 0.0000
273 0.00001 0.0 4.7 -17.20322 -17.20322 -17.20315 -17.20314 0.0000 0.0000 0.0000 0.0000
274 0.00001 0.0 4.4 -17.20322 -17.20322 -17.20316 -17.20315 0.0000 0.0000 0.0000 0.0000
275 0.00001 0.0 4.2 -17.20322 -17.20322 -17.20316 -17.20315 0.0000 0.0000 0.0000 0.0000
276 0.00001 0.0 3.9 -17.20322 -17.20322 -17.20316 -17.20316 0.0000 0.0000 0.0000 0.0000
277 0.00001 0.0 3.6 -17.20322 -17.20322 -17.20317 -17.20316 0.0000 0.0000 0.0000 0.0000
278 0.00001 0.0 3.4 -17.20322 -17.20322 -17.20317 -17.20317 0.0000 0.0000 0.0000 0.0000
279 0.00001 0.0 3.1 -17.20322 -17.20322 -17.20318 -17.20317 0.0000 0.0000 0.0000 0.0000
280 0.00001 0.0 2.8 -17.20322 -17.20322 -17.20318 -17.20318 0.0000 0.0000 0.0000 0.0000
281 0.00001 0.0 2.5 -17.20322 -17.20322 -17.20319 -17.20318 0.0000 0.0000 0.0000 0.0000
282 0.00001 0.0 2.3 -17.20322 -17.20322 -17.20319 -17.20318 0.0000 0.0000 0.0000 0.0000
283 0.00001 0.0 2.0 -17.20322 -17.20322 -17.20319 -17.20319 0.0000 0.0000 0.0000 0.0000
284 0.00001 0.0 1.8 -17.20322 -17.20322 -17.20320 -17.20319 0.0000 0.0000 0.0000 0.0000
285 0.00001 0.0 1.5 -17.20322 -17.20322 -17.20320 -17.20320 0.0000 0.0000 0.0000 0.0000
286 0.00001 0.0 1.3 -17.20322 -17.20322 -17.20320 -17.20320 0.0000 0.0000 0.0000 0.0000
287 0.00001 0.0 1.1 -17.20322 -17.20322 -17.20321 -17.20320 0.0000 0.0000 0.0000 0.0000
288 0.00000 0.0 1.0 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000
289 0.00000 0.0 0.8 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000
290 0.00000 0.0 0.7 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000
291 0.00000 0.0 0.5 -17.20322 -17.20322 -17.20322 -17.20321 0.0000 0.0000 0.0000 0.0000
292 0.00000 0.0 0.4 -17.20322 -17.20322 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
293 0.00000 0.0 0.4 -17.20322 -17.20322 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
294 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
295 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
296 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
297 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000
298 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20322 0.0000 0.0000 0.0000 0.0000
299 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20322 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 300
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20323 Hartree a.u.
kinetic energy = 7.85710 Hartree a.u.
electrostatic energy = -22.94611 Hartree a.u.
esr = 0.12578 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42645 Hartree a.u.
n-l pseudopotential energy = 4.51789 Hartree a.u.
exchange-correlation energy = -4.20566 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.54 -12.30 -8.61 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.601725E+00 0.986237E+00 0.977832E+00
H -0.240861E+00 -0.433848E+00 -0.143119E+01
O -0.330300E+00 -0.511301E+00 0.415631E+00
ATOMIC_VELOCITIES
H 0.238960E-04 0.147603E-04 -0.365719E-04
H 0.140051E-04 0.198001E-04 -0.112120E-04
O -0.238771E-05 -0.217726E-05 0.301032E-05
Forces acting on atoms (au):
H 0.173169E-02 0.280222E-02 0.155389E-02
H -0.690619E-04 -0.209743E-03 -0.355712E-02
O -0.220934E-02 -0.340689E-02 0.307552E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.27 0.0028
2 0.06 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
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restart file written in 0.874 sec.
301 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
302 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
303 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
304 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
305 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
306 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
307 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
308 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
309 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
310 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
311 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
312 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
313 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
314 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
315 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
316 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
317 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
318 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
319 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
320 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
321 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
322 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
323 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
324 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000
325 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20324 -17.20323 0.0000 0.0000 0.0000 0.0000
326 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20324 -17.20323 0.0000 0.0000 0.0000 0.0000
327 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
328 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
329 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 330
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20324 Hartree a.u.
kinetic energy = 7.85352 Hartree a.u.
electrostatic energy = -22.94773 Hartree a.u.
esr = 0.12323 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42021 Hartree a.u.
n-l pseudopotential energy = 4.51528 Hartree a.u.
exchange-correlation energy = -4.20410 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.25 -8.59 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.605612E+00 0.990395E+00 0.976495E+00
H -0.239880E+00 -0.432592E+00 -0.143591E+01
O -0.330607E+00 -0.511642E+00 0.416012E+00
ATOMIC_VELOCITIES
H 0.414479E-04 0.438428E-04 -0.725739E-05
H 0.642740E-05 0.732493E-05 -0.518159E-04
O -0.301607E-05 -0.322350E-05 0.372154E-05
Forces acting on atoms (au):
H -0.659164E-03 -0.103900E-02 -0.174774E-03
H -0.165844E-03 -0.199152E-03 0.125156E-02
O 0.152929E-02 0.241205E-02 -0.159359E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.63 0.0034
2 0.10 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
330 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
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restart file written in 0.810 sec.
331 0.00000 0.0 0.4 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
332 0.00000 0.0 0.4 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
333 0.00000 0.0 0.4 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
334 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
335 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
336 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
337 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
338 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
339 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
340 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
341 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
342 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
343 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
344 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000
345 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20324 0.0000 0.0000 0.0000 0.0000
346 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20324 0.0000 0.0000 0.0000 0.0000
347 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
348 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
349 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
350 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
351 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
352 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
353 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
354 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
355 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
356 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
357 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
358 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
359 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 360
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.84954 Hartree a.u.
electrostatic energy = -22.94653 Hartree a.u.
esr = 0.12240 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41792 Hartree a.u.
n-l pseudopotential energy = 4.51426 Hartree a.u.
exchange-correlation energy = -4.20260 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.25 -8.61 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.607638E+00 0.991639E+00 0.975285E+00
H -0.239699E+00 -0.432423E+00 -0.143741E+01
O -0.330746E+00 -0.511731E+00 0.416183E+00
ATOMIC_VELOCITIES
H 0.666289E-05 -0.112619E-04 -0.188168E-04
H -0.154334E-05 -0.245272E-05 0.125538E-04
O -0.322524E-06 0.864002E-06 0.394563E-06
Forces acting on atoms (au):
H -0.406925E-03 -0.633157E-03 -0.451338E-04
H -0.124710E-03 -0.157792E-03 0.729750E-03
O 0.209301E-03 0.396032E-03 0.913832E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.07 0.0036
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
360 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.813 sec.
361 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
362 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
363 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
364 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
365 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
366 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
367 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
368 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
369 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
370 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
371 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
372 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
373 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
374 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
375 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
376 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
377 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
378 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
379 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
380 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
381 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
382 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
383 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
384 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
385 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
386 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
387 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
388 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
389 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 390
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85110 Hartree a.u.
electrostatic energy = -22.94630 Hartree a.u.
esr = 0.12312 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41978 Hartree a.u.
n-l pseudopotential energy = 4.51493 Hartree a.u.
exchange-correlation energy = -4.20320 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.607991E+00 0.990255E+00 0.973753E+00
H -0.240009E+00 -0.432885E+00 -0.143595E+01
O -0.330749E+00 -0.511615E+00 0.416188E+00
ATOMIC_VELOCITIES
H 0.622649E-05 -0.114257E-04 -0.123061E-04
H -0.480673E-05 -0.735546E-05 0.996569E-05
O -0.894433E-07 0.118319E-05 0.147443E-06
Forces acting on atoms (au):
H 0.195531E-03 0.330128E-03 0.297732E-03
H -0.591164E-04 -0.973407E-04 -0.434140E-03
O -0.454480E-03 -0.607602E-03 0.875285E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.05 0.0034
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
390 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
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391 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
392 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
393 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
394 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
395 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
396 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
397 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
398 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
399 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
400 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
401 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
402 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
403 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
404 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
405 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
406 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
407 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
408 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
409 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
410 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
411 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
412 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
413 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
414 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
415 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
416 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
417 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
418 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
419 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 420
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85170 Hartree a.u.
electrostatic energy = -22.94665 Hartree a.u.
esr = 0.12314 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41988 Hartree a.u.
n-l pseudopotential energy = 4.51498 Hartree a.u.
exchange-correlation energy = -4.20341 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.608958E+00 0.989895E+00 0.973128E+00
H -0.240519E+00 -0.433690E+00 -0.143595E+01
O -0.330778E+00 -0.511541E+00 0.416227E+00
ATOMIC_VELOCITIES
H 0.135886E-04 0.724332E-06 -0.322008E-05
H -0.639861E-05 -0.102153E-04 -0.624668E-05
O -0.452962E-06 0.597916E-06 0.596393E-06
Forces acting on atoms (au):
H 0.324133E-04 0.640758E-04 0.890472E-04
H -0.229662E-04 -0.284166E-04 -0.606040E-04
O 0.166963E-04 0.129150E-03 0.270083E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.04 0.0034
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
420 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.780 sec.
421 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
422 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
423 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
424 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
425 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
426 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
427 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
428 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
429 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
430 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
431 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
432 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
433 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
434 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
435 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
436 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
437 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
438 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
439 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
440 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
441 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
442 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
443 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
444 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
445 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
446 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
447 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
448 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
449 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 450
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85111 Hartree a.u.
electrostatic energy = -22.94665 Hartree a.u.
esr = 0.12293 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41932 Hartree a.u.
n-l pseudopotential energy = 4.51479 Hartree a.u.
exchange-correlation energy = -4.20319 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.610115E+00 0.989864E+00 0.972857E+00
H -0.241132E+00 -0.434657E+00 -0.143640E+01
O -0.330812E+00 -0.511478E+00 0.416272E+00
ATOMIC_VELOCITIES
H 0.112793E-04 -0.279503E-05 -0.388529E-05
H -0.701600E-05 -0.108958E-04 -0.195176E-05
O -0.268585E-06 0.862505E-06 0.367727E-06
Forces acting on atoms (au):
H -0.736057E-04 -0.108400E-03 -0.398294E-04
H -0.489092E-06 0.138585E-04 0.165716E-03
O 0.613912E-04 0.203232E-03 0.225453E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0035
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
450 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.789 sec.
451 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
452 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
453 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
454 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
455 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
456 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
457 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
458 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
459 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
460 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
461 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
462 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
463 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
464 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
465 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
466 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
467 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
468 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
469 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
470 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
471 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
472 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
473 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
474 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
475 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
476 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
477 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
478 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
479 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 480
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85106 Hartree a.u.
electrostatic energy = -22.94658 Hartree a.u.
esr = 0.12297 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41940 Hartree a.u.
n-l pseudopotential energy = 4.51485 Hartree a.u.
exchange-correlation energy = -4.20318 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.611023E+00 0.989445E+00 0.972388E+00
H -0.241747E+00 -0.435601E+00 -0.143635E+01
O -0.330830E+00 -0.511392E+00 0.416299E+00
ATOMIC_VELOCITIES
H 0.960520E-05 -0.541299E-05 -0.622630E-05
H -0.653532E-05 -0.992004E-05 0.164299E-05
O -0.193398E-06 0.965960E-06 0.288743E-06
Forces acting on atoms (au):
H 0.234607E-05 0.118882E-04 -0.248062E-05
H 0.110402E-04 0.261879E-04 0.190855E-04
O -0.103055E-03 -0.460165E-04 0.427927E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0035
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
480 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
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481 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
482 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
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484 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
485 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
486 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
487 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
488 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
489 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
490 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
491 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
492 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
493 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
494 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
495 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
496 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
497 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
498 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
499 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
500 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
501 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
502 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
503 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
504 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
505 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
506 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
507 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
508 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
509 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 510
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85123 Hartree a.u.
electrostatic energy = -22.94661 Hartree a.u.
esr = 0.12302 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41954 Hartree a.u.
n-l pseudopotential energy = 4.51491 Hartree a.u.
exchange-correlation energy = -4.20324 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.611932E+00 0.989030E+00 0.971788E+00
H -0.242299E+00 -0.436436E+00 -0.143627E+01
O -0.330853E+00 -0.511314E+00 0.416332E+00
ATOMIC_VELOCITIES
H 0.107074E-04 -0.363556E-05 -0.699443E-05
H -0.574289E-05 -0.866759E-05 -0.490054E-07
O -0.312760E-06 0.775082E-06 0.443727E-06
Forces acting on atoms (au):
H 0.183236E-04 0.370858E-04 0.111911E-04
H 0.104144E-04 0.237831E-04 -0.105923E-04
O -0.997280E-04 -0.389571E-04 0.417942E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0035
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
510 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
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511 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
512 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
513 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
514 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
515 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
516 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
517 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
518 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
519 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
520 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
521 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
522 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
523 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
524 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
525 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
526 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
527 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
528 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
529 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
530 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
531 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
532 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
533 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
534 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
535 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
536 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
537 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
538 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
539 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 540
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85122 Hartree a.u.
electrostatic energy = -22.94664 Hartree a.u.
esr = 0.12301 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41950 Hartree a.u.
n-l pseudopotential energy = 4.51490 Hartree a.u.
exchange-correlation energy = -4.20324 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.612925E+00 0.988750E+00 0.971126E+00
H -0.242789E+00 -0.437172E+00 -0.143631E+01
O -0.330885E+00 -0.511250E+00 0.416376E+00
ATOMIC_VELOCITIES
H 0.111510E-04 -0.291094E-05 -0.778224E-05
H -0.519242E-05 -0.777128E-05 -0.518719E-06
O -0.375385E-06 0.672965E-06 0.522949E-06
Forces acting on atoms (au):
H -0.588528E-05 -0.138195E-05 0.445804E-05
H 0.457382E-05 0.158599E-04 0.334843E-04
O -0.637711E-04 0.168769E-04 0.373814E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0036
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
540 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.896 sec.
541 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
542 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
543 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
544 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
545 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
546 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
547 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
548 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
549 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
550 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
551 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
552 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
553 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
554 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
555 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
556 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
557 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
558 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
559 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
560 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
561 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
562 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
563 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
564 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
565 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
566 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
567 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
568 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
569 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 570
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85118 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41947 Hartree a.u.
n-l pseudopotential energy = 4.51490 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.613919E+00 0.988474E+00 0.970388E+00
H -0.243242E+00 -0.437846E+00 -0.143633E+01
O -0.330919E+00 -0.511190E+00 0.416424E+00
ATOMIC_VELOCITIES
H 0.109346E-04 -0.322850E-05 -0.852113E-05
H -0.490928E-05 -0.726950E-05 0.856341E-07
O -0.379585E-06 0.661360E-06 0.531424E-06
Forces acting on atoms (au):
H -0.748957E-05 -0.365972E-05 0.146669E-04
H -0.850039E-06 0.707054E-05 0.315491E-04
O -0.710914E-04 0.577917E-05 0.383355E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0036
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
570 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.785 sec.
571 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
572 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
573 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
574 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
575 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
576 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
577 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
578 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
579 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
580 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
581 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
582 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
583 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
584 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
585 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
586 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
587 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
588 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
589 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
590 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
591 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
592 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
593 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
594 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
595 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
596 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
597 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
598 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
599 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 600
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85120 Hartree a.u.
electrostatic energy = -22.94662 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41949 Hartree a.u.
n-l pseudopotential energy = 4.51490 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.614901E+00 0.988182E+00 0.969610E+00
H -0.243679E+00 -0.438491E+00 -0.143632E+01
O -0.330953E+00 -0.511131E+00 0.416472E+00
ATOMIC_VELOCITIES
H 0.109289E-04 -0.319934E-05 -0.868308E-05
H -0.482244E-05 -0.710335E-05 0.102772E-06
O -0.384696E-06 0.649055E-06 0.540548E-06
Forces acting on atoms (au):
H -0.295858E-05 0.374040E-05 0.255906E-04
H -0.445403E-05 0.890453E-06 0.199944E-04
O -0.747177E-04 0.449663E-07 0.386708E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0036
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
600 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
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601 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
602 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
603 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
604 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
605 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
606 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
607 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
608 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
609 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
610 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
611 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
612 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
613 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
614 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
615 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
616 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
617 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
618 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
619 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
620 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
621 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
622 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
623 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
624 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
625 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
626 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
627 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
628 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
629 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 630
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85120 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41949 Hartree a.u.
n-l pseudopotential energy = 4.51490 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.615887E+00 0.987900E+00 0.968835E+00
H -0.244114E+00 -0.439131E+00 -0.143632E+01
O -0.330988E+00 -0.511073E+00 0.416521E+00
ATOMIC_VELOCITIES
H 0.109716E-04 -0.308555E-05 -0.853254E-05
H -0.487026E-05 -0.715829E-05 -0.614237E-07
O -0.384375E-06 0.645348E-06 0.541408E-06
Forces acting on atoms (au):
H -0.484684E-05 0.797521E-06 0.275958E-04
H -0.617613E-05 -0.179088E-05 0.226693E-04
O -0.674082E-04 0.108374E-04 0.377184E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0036
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
630 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
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631 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
632 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
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634 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
635 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
636 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
637 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
638 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
639 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
640 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
641 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
642 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
643 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
644 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
645 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
646 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
647 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
648 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
649 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
650 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
651 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
652 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
653 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
654 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
655 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
656 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
657 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
658 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
659 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 660
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85120 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.616872E+00 0.987621E+00 0.968074E+00
H -0.244557E+00 -0.439781E+00 -0.143632E+01
O -0.331022E+00 -0.511014E+00 0.416569E+00
ATOMIC_VELOCITIES
H 0.109018E-04 -0.314834E-05 -0.836524E-05
H -0.496949E-05 -0.728922E-05 -0.402212E-07
O -0.373728E-06 0.657552E-06 0.529532E-06
Forces acting on atoms (au):
H -0.615982E-05 -0.133523E-05 0.269446E-04
H -0.635873E-05 -0.205756E-05 0.250153E-04
O -0.646801E-04 0.147575E-04 0.373963E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0037
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
660 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.790 sec.
661 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
662 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
663 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
664 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
665 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
666 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
667 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
668 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
669 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
670 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
671 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
672 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
673 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
674 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
675 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
676 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
677 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
678 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
679 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
680 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
681 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
682 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
683 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
684 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
685 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
686 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
687 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
688 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
689 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 690
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.617850E+00 0.987334E+00 0.967328E+00
H -0.245008E+00 -0.440443E+00 -0.143633E+01
O -0.331055E+00 -0.510954E+00 0.416616E+00
ATOMIC_VELOCITIES
H 0.108292E-04 -0.321778E-05 -0.822475E-05
H -0.505679E-05 -0.740270E-05 -0.764498E-08
O -0.363653E-06 0.669076E-06 0.518629E-06
Forces acting on atoms (au):
H -0.529536E-05 -0.371072E-07 0.263417E-04
H -0.574062E-05 -0.118145E-05 0.237838E-04
O -0.654100E-04 0.130838E-04 0.374734E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0037
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
690 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
writing restart file: .//cp_91.save
restart file written in 0.813 sec.
in while: event_index 5
========================================
EMPLOY RULES:
CURRENT_NFI= 691
event_index= 5
event_step== 691
========================================
RULE EVENT: ion_temperature
NOSE
RULE EVENT: tempw 150.000000000000
in while after: event_index 6
691 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000
692 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0001 -0.0001
693 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0001 -0.0004
694 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0002 -0.0009
695 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0002 -0.0014
696 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0003 -0.0022
697 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0003 -0.0030
698 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0004 -0.0040
699 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0004 -0.0052
700 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0005 -0.0065
701 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0005 -0.0079
702 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0095
703 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0112
704 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0131
705 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0007 -0.0151
706 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0007 -0.0173
707 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0008 -0.0196
708 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0008 -0.0220
709 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0009 -0.0246
710 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0009 -0.0273
711 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0010 -0.0302
712 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0010 -0.0332
713 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0011 -0.0364
714 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0011 -0.0397
715 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0012 -0.0432
716 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0012 -0.0468
717 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0013 -0.0505
718 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0013 -0.0544
719 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0014 -0.0584
* Physical Quantities at step: 720
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.618841E+00 0.987038E+00 0.966579E+00
H -0.245475E+00 -0.441125E+00 -0.143633E+01
O -0.331088E+00 -0.510893E+00 0.416663E+00
ATOMIC_VELOCITIES
H 0.114106E-04 -0.341383E-05 -0.858548E-05
H -0.539863E-05 -0.789192E-05 -0.195411E-07
O -0.378749E-06 0.712247E-06 0.542104E-06
Forces acting on atoms (au):
H -0.105169E-04 0.266776E-05 0.299317E-04
H -0.204909E-05 0.415286E-05 0.237514E-04
O -0.631525E-04 0.102509E-04 0.373482E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0037
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
720 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0014 -0.0626
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restart file written in 0.790 sec.
721 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0015 -0.0669
722 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0015 -0.0714
723 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0016 -0.0760
724 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0016 -0.0807
725 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0017 -0.0856
726 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0017 -0.0906
727 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.0958
728 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.1011
729 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.1066
730 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0019 -0.1122
731 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0019 -0.1180
732 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0020 -0.1239
733 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0020 -0.1299
734 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0021 -0.1361
735 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0021 -0.1424
736 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0022 -0.1489
737 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0022 -0.1555
738 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0023 -0.1623
739 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0023 -0.1692
740 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0024 -0.1762
741 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0024 -0.1834
742 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0025 -0.1907
743 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0025 -0.1982
744 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0026 -0.2058
745 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0026 -0.2136
746 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0027 -0.2215
747 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0027 -0.2296
748 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0028 -0.2378
749 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0028 -0.2461
* Physical Quantities at step: 750
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.619933E+00 0.986710E+00 0.965760E+00
H -0.245992E+00 -0.441882E+00 -0.143633E+01
O -0.331124E+00 -0.510824E+00 0.416715E+00
ATOMIC_VELOCITIES
H 0.129916E-04 -0.390281E-05 -0.971939E-05
H -0.615343E-05 -0.901704E-05 -0.147194E-07
O -0.430797E-06 0.813933E-06 0.613235E-06
Forces acting on atoms (au):
H -0.316454E-04 0.940098E-05 0.459461E-04
H 0.921006E-05 0.206674E-04 0.250464E-04
O -0.546924E-04 0.143518E-05 0.369153E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.04 0.0038
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
750 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2546
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751 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2632
752 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2720
753 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0030 -0.2809
754 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0030 -0.2900
755 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0031 -0.2992
756 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0031 -0.3086
757 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0032 -0.3180
758 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0032 -0.3277
759 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0033 -0.3375
760 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0033 -0.3474
761 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0034 -0.3575
762 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0034 -0.3677
763 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0035 -0.3780
764 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0035 -0.3885
765 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0036 -0.3992
766 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0036 -0.4100
767 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0037 -0.4209
768 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0037 -0.4320
769 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0038 -0.4432
770 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0038 -0.4546
771 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0039 -0.4661
772 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0039 -0.4777
773 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0040 -0.4895
774 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0040 -0.5014
775 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5135
776 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5258
777 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5381
778 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0042 -0.5506
779 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0042 -0.5633
* Physical Quantities at step: 780
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.621205E+00 0.986327E+00 0.964810E+00
H -0.246592E+00 -0.442765E+00 -0.143633E+01
O -0.331167E+00 -0.510745E+00 0.416775E+00
ATOMIC_VELOCITIES
H 0.154339E-04 -0.468300E-05 -0.114971E-04
H -0.723941E-05 -0.106894E-04 0.412278E-08
O -0.516240E-06 0.968438E-06 0.724042E-06
Forces acting on atoms (au):
H -0.663878E-04 0.206235E-04 0.730274E-04
H 0.266163E-04 0.467739E-04 0.261607E-04
O -0.414579E-04 -0.137471E-04 0.362633E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.05 0.0038
2 0.01 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
780 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0043 -0.5761
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781 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0043 -0.5890
782 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0044 -0.6021
783 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0044 -0.6154
784 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0045 -0.6287
785 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0045 -0.6423
786 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0046 -0.6559
787 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0046 -0.6697
788 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0047 -0.6837
789 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0047 -0.6978
790 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0048 -0.7120
791 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0048 -0.7264
792 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20325 0.0000 0.0000 -0.0049 -0.7409
793 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20325 0.0000 0.0000 -0.0049 -0.7556
794 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0050 -0.7704
795 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0050 -0.7854
796 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0051 -0.8005
797 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0051 -0.8157
798 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8311
799 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8466
800 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8623
801 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0053 -0.8781
802 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0053 -0.8941
803 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0054 -0.9102
804 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0054 -0.9265
805 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0055 -0.9429
806 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0055 -0.9594
807 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0056 -0.9761
808 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0056 -0.9929
809 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0057 -1.0099
* Physical Quantities at step: 810
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94663 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41947 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.622745E+00 0.985856E+00 0.963667E+00
H -0.247307E+00 -0.443828E+00 -0.143633E+01
O -0.331219E+00 -0.510648E+00 0.416847E+00
ATOMIC_VELOCITIES
H 0.189959E-04 -0.583868E-05 -0.140645E-04
H -0.874325E-05 -0.130794E-04 0.200842E-07
O -0.645905E-06 0.119181E-05 0.884778E-06
Forces acting on atoms (au):
H -0.117237E-03 0.376813E-04 0.112942E-03
H 0.508657E-04 0.840410E-04 0.277524E-04
O -0.219369E-04 -0.356538E-04 0.352542E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.08 0.0039
2 0.01 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
810 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0057 -1.0270
writing restart file: .//cp_91.save
restart file written in 0.826 sec.
811 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0058 -1.0442
812 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0058 -1.0617
813 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0059 -1.0792
814 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0059 -1.0969
815 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0060 -1.1147
816 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0060 -1.1327
817 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0061 -1.1508
818 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0061 -1.1691
819 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0062 -1.1875
820 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0062 -1.2060
821 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0063 -1.2247
822 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0063 -1.2436
823 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.2626
824 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.2817
825 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.3010
826 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0065 -1.3204
827 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0065 -1.3399
828 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0066 -1.3596
829 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0066 -1.3795
830 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0067 -1.3995
831 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0067 -1.4196
832 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0068 -1.4399
833 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0068 -1.4603
834 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0069 -1.4809
835 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0069 -1.5016
836 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0070 -1.5224
837 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0070 -1.5434
838 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0071 -1.5645
839 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0071 -1.5858
* Physical Quantities at step: 840
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94664 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41947 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.624676E+00 0.985258E+00 0.962243E+00
H -0.248185E+00 -0.445151E+00 -0.143633E+01
O -0.331285E+00 -0.510527E+00 0.416937E+00
ATOMIC_VELOCITIES
H 0.242998E-04 -0.758546E-05 -0.178300E-04
H -0.109004E-04 -0.165559E-04 0.129899E-07
O -0.844143E-06 0.152087E-05 0.112244E-05
Forces acting on atoms (au):
H -0.192629E-03 0.632173E-04 0.171176E-03
H 0.846620E-04 0.139279E-03 0.296961E-04
O 0.821370E-05 -0.678459E-04 0.334727E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.13 0.0040
2 0.01 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
840 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0072 -1.6073
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841 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0072 -1.6288
842 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0073 -1.6505
843 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0073 -1.6724
844 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0074 -1.6944
845 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0074 -1.7165
846 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7388
847 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7613
848 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7838
849 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0076 -1.8065
850 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0076 -1.8294
851 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0077 -1.8524
852 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0077 -1.8756
853 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0078 -1.8989
854 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0078 -1.9223
855 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0079 -1.9459
856 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0079 -1.9696
857 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0080 -1.9935
858 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0080 -2.0175
859 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0081 -2.0416
860 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0081 -2.0659
861 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0082 -2.0904
862 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0082 -2.1149
863 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0083 -2.1397
864 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0083 -2.1645
865 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0084 -2.1896
866 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0084 -2.2147
867 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0085 -2.2400
868 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0085 -2.2655
869 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.2911
* Physical Quantities at step: 870
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85119 Hartree a.u.
electrostatic energy = -22.94664 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41946 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.627206E+00 0.984460E+00 0.960399E+00
H -0.249302E+00 -0.446864E+00 -0.143632E+01
O -0.331374E+00 -0.510369E+00 0.417052E+00
ATOMIC_VELOCITIES
H 0.325692E-04 -0.103791E-04 -0.235853E-04
H -0.141384E-04 -0.219288E-04 0.903687E-07
O -0.116111E-05 0.203536E-05 0.148015E-05
Forces acting on atoms (au):
H -0.308654E-03 0.102741E-03 0.260013E-03
H 0.135301E-03 0.219871E-03 0.354524E-04
O 0.552282E-04 -0.115613E-03 0.309450E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.23 0.0041
2 0.02 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
870 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.3168
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871 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.3427
872 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0087 -2.3687
873 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0087 -2.3948
874 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0088 -2.4211
875 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0088 -2.4476
876 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0089 -2.4742
877 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0089 -2.5009
878 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0090 -2.5278
879 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0090 -2.5548
880 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0091 -2.5820
881 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0091 -2.6093
882 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0092 -2.6368
883 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0092 -2.6644
884 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0093 -2.6921
885 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0093 -2.7200
886 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0094 -2.7480
887 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0094 -2.7762
888 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0095 -2.8045
889 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0095 -2.8329
890 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0096 -2.8615
891 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0096 -2.8903
892 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9192
893 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9482
894 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9774
895 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0098 -3.0067
896 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0098 -3.0361
897 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0099 -3.0657
898 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0099 -3.0955
899 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0100 -3.1254
* Physical Quantities at step: 900
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85118 Hartree a.u.
electrostatic energy = -22.94665 Hartree a.u.
esr = 0.12299 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41946 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.630699E+00 0.983331E+00 0.957892E+00
H -0.250785E+00 -0.449203E+00 -0.143631E+01
O -0.331501E+00 -0.510150E+00 0.417209E+00
ATOMIC_VELOCITIES
H 0.462724E-04 -0.151599E-04 -0.329133E-04
H -0.192470E-04 -0.308372E-04 0.263454E-06
O -0.170256E-05 0.289776E-05 0.205689E-05
Forces acting on atoms (au):
H -0.497859E-03 0.168876E-03 0.402061E-03
H 0.214258E-03 0.350496E-03 0.390300E-04
O 0.133992E-03 -0.193250E-03 0.276445E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.46 0.0044
2 0.05 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
900 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0100 -3.1554
writing restart file: .//cp_91.save
restart file written in 0.804 sec.
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903 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0102 -3.2463
904 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0102 -3.2769
905 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0103 -3.3077
906 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0103 -3.3386
907 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0104 -3.3696
908 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0104 -3.4008
909 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0105 -3.4321
910 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0105 -3.4635
911 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0106 -3.4951
912 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0106 -3.5269
913 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.5588
914 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.5908
915 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.6230
916 0.00000 0.0 1.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0108 -3.6553
917 0.00000 0.0 1.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0108 -3.6877
918 0.00000 0.0 1.6 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0109 -3.7203
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920 0.00000 0.0 1.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0110 -3.7860
921 0.00000 0.0 1.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0110 -3.8190
922 0.00000 0.0 1.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0111 -3.8522
923 0.00000 0.0 1.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0111 -3.8855
924 0.00000 0.0 1.9 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0112 -3.9189
925 0.00000 0.0 1.9 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0112 -3.9525
926 0.00000 0.0 2.0 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0113 -3.9863
927 0.00000 0.0 2.0 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0113 -4.0201
928 0.00000 0.0 2.1 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0114 -4.0542
929 0.00000 0.0 2.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0114 -4.0883
* Physical Quantities at step: 930
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85118 Hartree a.u.
electrostatic energy = -22.94665 Hartree a.u.
esr = 0.12299 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41945 Hartree a.u.
n-l pseudopotential energy = 4.51489 Hartree a.u.
exchange-correlation energy = -4.20323 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.635850E+00 0.981613E+00 0.954272E+00
H -0.252868E+00 -0.452619E+00 -0.143627E+01
O -0.331694E+00 -0.509827E+00 0.417435E+00
ATOMIC_VELOCITIES
H 0.706816E-04 -0.239899E-04 -0.491351E-04
H -0.278279E-04 -0.466804E-04 0.492100E-06
O -0.269972E-05 0.445213E-05 0.306444E-05
Forces acting on atoms (au):
H -0.828693E-03 0.288084E-03 0.644119E-03
H 0.345295E-03 0.577735E-03 0.471082E-04
O 0.276513E-03 -0.329995E-03 0.215554E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.06 0.0047
2 0.11 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
930 0.00000 0.0 2.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0115 -4.1226
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931 0.00000 0.0 2.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0115 -4.1571
932 0.00000 0.0 2.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.1917
933 0.00000 0.0 2.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.2264
934 0.00000 0.0 2.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.2613
935 0.00000 0.0 2.6 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0117 -4.2963
936 0.00000 0.0 2.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0117 -4.3314
937 0.00000 0.0 2.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0118 -4.3667
938 0.00000 0.0 2.9 -17.20326 -17.20326 -17.20325 -17.20328 0.0000 0.0000 -0.0118 -4.4022
939 0.00000 0.0 3.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0119 -4.4377
940 0.00000 0.0 3.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0119 -4.4735
941 0.00000 0.0 3.2 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0120 -4.5093
942 0.00000 0.0 3.3 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0120 -4.5453
943 0.00000 0.0 3.4 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0121 -4.5815
944 0.00000 0.0 3.5 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0121 -4.6177
945 0.00000 0.0 3.6 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0122 -4.6542
946 0.00000 0.0 3.7 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0122 -4.6907
947 0.00000 0.0 3.8 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0123 -4.7274
948 0.00000 0.0 4.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0123 -4.7643
949 0.00000 0.0 4.1 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8013
950 0.00000 0.0 4.3 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8384
951 0.00000 0.0 4.4 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8756
952 0.00000 0.0 4.6 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0125 -4.9130
953 0.00000 0.0 4.7 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0125 -4.9506
954 0.00000 0.0 4.9 -17.20326 -17.20326 -17.20324 -17.20329 0.0000 0.0000 -0.0126 -4.9883
955 0.00000 0.0 5.1 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0126 -5.0261
956 0.00000 0.0 5.3 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0127 -5.0640
957 0.00000 0.0 5.5 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0127 -5.1021
958 0.00000 0.0 5.7 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0128 -5.1404
959 0.00000 0.0 5.9 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0128 -5.1788
* Physical Quantities at step: 960
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.85117 Hartree a.u.
electrostatic energy = -22.94667 Hartree a.u.
esr = 0.12298 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41941 Hartree a.u.
n-l pseudopotential energy = 4.51488 Hartree a.u.
exchange-correlation energy = -4.20322 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.644088E+00 0.978751E+00 0.948626E+00
H -0.255997E+00 -0.458036E+00 -0.143621E+01
O -0.332016E+00 -0.509305E+00 0.417787E+00
ATOMIC_VELOCITIES
H 0.117858E-03 -0.417935E-04 -0.797494E-04
H -0.432835E-04 -0.772272E-04 0.111268E-05
O -0.469806E-05 0.749814E-05 0.495401E-05
Forces acting on atoms (au):
H -0.145626E-02 0.520755E-03 0.108955E-02
H 0.578829E-03 0.100608E-02 0.655137E-04
O 0.557881E-03 -0.589655E-03 0.103025E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.89 0.0054
2 0.32 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
960 0.00000 0.0 6.1 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0129 -5.2173
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961 0.00000 0.0 6.3 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0129 -5.2559
962 0.00000 0.0 6.6 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0130 -5.2947
963 0.00000 0.0 6.8 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0130 -5.3336
964 0.00000 0.0 7.1 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0130 -5.3727
965 0.00000 0.0 7.3 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0131 -5.4119
966 0.00000 0.0 7.6 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0131 -5.4513
967 0.00000 0.0 7.9 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0132 -5.4907
968 0.00000 0.0 8.2 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0132 -5.5303
969 0.00000 0.0 8.6 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0133 -5.5701
970 0.00000 0.0 8.9 -17.20326 -17.20326 -17.20321 -17.20330 0.0000 0.0000 -0.0133 -5.6100
971 0.00000 0.0 9.2 -17.20326 -17.20326 -17.20321 -17.20330 0.0000 0.0000 -0.0134 -5.6500
972 0.00000 0.0 9.6 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0134 -5.6901
973 0.00000 0.0 10.0 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0135 -5.7304
974 0.00000 0.0 10.4 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0135 -5.7709
975 0.00000 0.0 10.8 -17.20326 -17.20326 -17.20320 -17.20331 0.0000 0.0000 -0.0135 -5.8114
976 0.00000 0.0 11.3 -17.20326 -17.20326 -17.20320 -17.20331 0.0000 0.0000 -0.0136 -5.8521
977 0.00000 0.0 11.8 -17.20325 -17.20325 -17.20320 -17.20331 0.0000 0.0000 -0.0136 -5.8929
978 0.00000 0.0 12.2 -17.20325 -17.20325 -17.20320 -17.20332 0.0000 0.0000 -0.0137 -5.9339
979 0.00000 0.0 12.8 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0137 -5.9750
980 0.00000 0.0 13.3 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0138 -6.0162
981 0.00000 0.0 13.9 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0138 -6.0576
982 0.00000 0.0 14.4 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0138 -6.0990
983 0.00000 0.0 15.1 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0139 -6.1406
984 0.00000 0.0 15.7 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0139 -6.1824
985 0.00000 0.0 16.4 -17.20325 -17.20325 -17.20317 -17.20333 0.0000 0.0000 -0.0140 -6.2243
986 0.00000 0.0 17.1 -17.20325 -17.20325 -17.20317 -17.20334 0.0000 0.0000 -0.0140 -6.2663
987 0.00000 0.0 17.9 -17.20325 -17.20325 -17.20317 -17.20334 0.0000 0.0000 -0.0141 -6.3084
988 0.00000 0.0 18.7 -17.20325 -17.20325 -17.20316 -17.20334 0.0000 0.0000 -0.0141 -6.3506
989 0.00001 0.0 19.5 -17.20325 -17.20325 -17.20316 -17.20334 0.0000 0.0000 -0.0141 -6.3930
* Physical Quantities at step: 990
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20325 Hartree a.u.
kinetic energy = 7.85112 Hartree a.u.
electrostatic energy = -22.94670 Hartree a.u.
esr = 0.12296 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41933 Hartree a.u.
n-l pseudopotential energy = 4.51486 Hartree a.u.
exchange-correlation energy = -4.20321 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.658585E+00 0.973456E+00 0.938968E+00
H -0.261084E+00 -0.467503E+00 -0.143604E+01
O -0.332609E+00 -0.508375E+00 0.418385E+00
ATOMIC_VELOCITIES
H 0.217098E-03 -0.814090E-04 -0.142845E-03
H -0.731913E-04 -0.141454E-03 0.304419E-05
O -0.906593E-05 0.140401E-04 0.880726E-05
Forces acting on atoms (au):
H -0.275698E-02 0.101504E-02 0.198219E-02
H 0.102745E-02 0.188637E-02 0.964199E-04
O 0.117182E-02 -0.112204E-02 -0.108567E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.63 0.0069
2 1.10 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
990 0.00001 0.0 20.3 -17.20325 -17.20325 -17.20315 -17.20335 0.0000 0.0000 -0.0142 -6.4355
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991 0.00001 0.0 21.3 -17.20325 -17.20325 -17.20315 -17.20335 0.0000 0.0000 -0.0142 -6.4781
992 0.00001 0.0 22.2 -17.20325 -17.20325 -17.20314 -17.20335 0.0000 0.0000 -0.0143 -6.5209
993 0.00001 0.0 23.2 -17.20325 -17.20325 -17.20314 -17.20336 0.0000 0.0000 -0.0143 -6.5638
994 0.00001 0.0 24.3 -17.20325 -17.20325 -17.20313 -17.20336 0.0000 0.0000 -0.0144 -6.6068
995 0.00001 0.0 25.4 -17.20325 -17.20325 -17.20312 -17.20336 0.0000 0.0000 -0.0144 -6.6499
996 0.00001 0.0 26.6 -17.20324 -17.20324 -17.20312 -17.20337 0.0000 0.0000 -0.0144 -6.6931
997 0.00001 0.0 27.8 -17.20324 -17.20324 -17.20311 -17.20337 0.0000 0.0000 -0.0145 -6.7365
998 0.00001 0.0 29.1 -17.20324 -17.20324 -17.20310 -17.20338 0.0000 0.0000 -0.0145 -6.7800
999 0.00001 0.0 30.4 -17.20324 -17.20324 -17.20310 -17.20338 0.0000 0.0000 -0.0145 -6.8235
1000 0.00001 0.0 31.9 -17.20324 -17.20324 -17.20309 -17.20339 0.0000 0.0000 -0.0146 -6.8672
1001 0.00001 0.0 33.4 -17.20324 -17.20324 -17.20308 -17.20339 0.0000 0.0000 -0.0146 -6.9111
1002 0.00001 0.0 35.0 -17.20324 -17.20324 -17.20307 -17.20340 0.0000 0.0000 -0.0147 -6.9550
1003 0.00001 0.0 36.6 -17.20324 -17.20324 -17.20306 -17.20340 0.0000 0.0000 -0.0147 -6.9990
1004 0.00001 0.0 38.4 -17.20324 -17.20324 -17.20305 -17.20341 0.0000 0.0000 -0.0147 -7.0432
1005 0.00001 0.0 40.2 -17.20323 -17.20323 -17.20304 -17.20341 0.0000 0.0000 -0.0148 -7.0874
1006 0.00001 0.0 42.2 -17.20323 -17.20323 -17.20303 -17.20342 0.0000 0.0000 -0.0148 -7.1318
1007 0.00001 0.0 44.2 -17.20323 -17.20323 -17.20302 -17.20343 0.0000 0.0000 -0.0148 -7.1762
1008 0.00001 0.0 46.4 -17.20323 -17.20323 -17.20301 -17.20343 0.0000 0.0000 -0.0149 -7.2208
1009 0.00001 0.0 48.6 -17.20323 -17.20323 -17.20300 -17.20344 0.0000 0.0000 -0.0149 -7.2655
1010 0.00001 0.0 51.0 -17.20323 -17.20323 -17.20298 -17.20345 0.0000 0.0000 -0.0149 -7.3102
1011 0.00001 0.0 53.5 -17.20322 -17.20322 -17.20297 -17.20345 0.0000 0.0000 -0.0150 -7.3551
1012 0.00001 0.0 56.2 -17.20322 -17.20322 -17.20296 -17.20346 0.0000 0.0000 -0.0150 -7.4000
1013 0.00001 0.0 59.0 -17.20322 -17.20322 -17.20294 -17.20347 0.0000 0.0000 -0.0150 -7.4451
1014 0.00002 0.0 61.9 -17.20322 -17.20322 -17.20292 -17.20348 0.0000 0.0000 -0.0151 -7.4902
1015 0.00002 0.0 65.0 -17.20322 -17.20322 -17.20291 -17.20349 0.0000 0.0000 -0.0151 -7.5354
1016 0.00002 0.0 68.3 -17.20321 -17.20321 -17.20289 -17.20350 0.0000 0.0000 -0.0151 -7.5807
1017 0.00002 0.0 71.7 -17.20321 -17.20321 -17.20287 -17.20351 0.0000 0.0000 -0.0151 -7.6261
1018 0.00002 0.0 75.3 -17.20321 -17.20321 -17.20285 -17.20352 0.0000 0.0000 -0.0152 -7.6715
1019 0.00002 0.0 79.2 -17.20320 -17.20320 -17.20283 -17.20353 0.0000 0.0000 -0.0152 -7.7170
* Physical Quantities at step: 1020
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20320 Hartree a.u.
kinetic energy = 7.85097 Hartree a.u.
electrostatic energy = -22.94678 Hartree a.u.
esr = 0.12287 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41904 Hartree a.u.
n-l pseudopotential energy = 4.51479 Hartree a.u.
exchange-correlation energy = -4.20315 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.686793E+00 0.962437E+00 0.920659E+00
H -0.270089E+00 -0.485869E+00 -0.143554E+01
O -0.333818E+00 -0.506524E+00 0.419507E+00
ATOMIC_VELOCITIES
H 0.440097E-03 -0.178245E-03 -0.282979E-03
H -0.134213E-03 -0.286775E-03 0.924284E-05
O -0.192703E-04 0.292956E-04 0.172450E-04
Forces acting on atoms (au):
H -0.568477E-02 0.214783E-02 0.391353E-02
H 0.194540E-02 0.384367E-02 0.159778E-03
O 0.265275E-02 -0.226739E-02 -0.561063E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 39.25 0.0111
2 4.69 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1020 0.00002 0.0 83.2 -17.20320 -17.20320 -17.20280 -17.20354 0.0000 0.0000 -0.0152 -7.7626
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1021 0.00002 0.0 87.4 -17.20320 -17.20320 -17.20278 -17.20356 0.0000 0.0000 -0.0152 -7.8083
1022 0.00002 0.0 91.9 -17.20319 -17.20319 -17.20276 -17.20357 0.0000 0.0000 -0.0152 -7.8540
1023 0.00002 0.0 96.6 -17.20319 -17.20319 -17.20273 -17.20358 0.0000 0.0000 -0.0153 -7.8998
1024 0.00002 0.0 101.5 -17.20318 -17.20318 -17.20270 -17.20360 0.0000 0.0000 -0.0153 -7.9456
1025 0.00003 0.0 106.8 -17.20318 -17.20318 -17.20267 -17.20361 0.0000 0.0000 -0.0153 -7.9914
1026 0.00003 0.0 112.3 -17.20318 -17.20318 -17.20264 -17.20363 0.0000 0.0000 -0.0153 -8.0373
1027 0.00003 0.0 118.0 -17.20317 -17.20317 -17.20261 -17.20364 0.0000 0.0000 -0.0153 -8.0833
1028 0.00003 0.0 124.1 -17.20317 -17.20317 -17.20258 -17.20366 0.0000 0.0000 -0.0153 -8.1292
1029 0.00003 0.0 130.5 -17.20316 -17.20316 -17.20254 -17.20368 0.0000 0.0000 -0.0153 -8.1752
1030 0.00003 0.0 137.3 -17.20315 -17.20315 -17.20250 -17.20370 0.0000 0.0000 -0.0153 -8.2213
1031 0.00004 0.0 144.4 -17.20315 -17.20315 -17.20246 -17.20372 0.0000 0.0000 -0.0153 -8.2673
1032 0.00004 0.0 151.8 -17.20314 -17.20314 -17.20242 -17.20374 0.0000 0.0000 -0.0153 -8.3133
1033 0.00004 0.0 159.7 -17.20313 -17.20313 -17.20238 -17.20376 0.0000 0.0000 -0.0153 -8.3593
1034 0.00004 0.0 167.9 -17.20313 -17.20313 -17.20233 -17.20378 0.0000 0.0000 -0.0153 -8.4054
1035 0.00004 0.0 176.6 -17.20312 -17.20312 -17.20228 -17.20381 0.0000 0.0000 -0.0153 -8.4514
1036 0.00005 0.0 185.7 -17.20311 -17.20311 -17.20223 -17.20383 0.0000 0.0000 -0.0153 -8.4973
1037 0.00005 0.0 195.3 -17.20310 -17.20310 -17.20218 -17.20386 0.0000 0.0000 -0.0153 -8.5433
1038 0.00005 0.0 205.3 -17.20309 -17.20309 -17.20212 -17.20389 0.0000 0.0000 -0.0153 -8.5892
1039 0.00005 0.0 215.8 -17.20309 -17.20309 -17.20206 -17.20392 0.0000 0.0000 -0.0153 -8.6350
1040 0.00006 0.0 226.8 -17.20308 -17.20308 -17.20200 -17.20395 0.0000 0.0000 -0.0152 -8.6808
1041 0.00006 0.0 238.4 -17.20306 -17.20306 -17.20193 -17.20398 0.0000 0.0000 -0.0152 -8.7265
1042 0.00006 0.0 250.4 -17.20305 -17.20305 -17.20186 -17.20402 0.0000 0.0000 -0.0152 -8.7722
1043 0.00006 0.0 263.1 -17.20304 -17.20304 -17.20179 -17.20406 0.0000 0.0000 -0.0152 -8.8177
1044 0.00007 0.0 276.3 -17.20303 -17.20303 -17.20172 -17.20409 0.0000 0.0000 -0.0151 -8.8631
1045 0.00007 0.0 290.1 -17.20302 -17.20302 -17.20164 -17.20413 0.0000 0.0000 -0.0151 -8.9084
1046 0.00007 0.0 304.5 -17.20300 -17.20300 -17.20156 -17.20418 0.0000 0.0000 -0.0150 -8.9536
1047 0.00008 0.0 319.5 -17.20299 -17.20299 -17.20147 -17.20422 0.0000 0.0000 -0.0150 -8.9986
1048 0.00008 0.0 335.1 -17.20297 -17.20297 -17.20138 -17.20427 0.0000 0.0000 -0.0149 -9.0434
1049 0.00009 0.0 351.3 -17.20296 -17.20296 -17.20129 -17.20432 0.0000 0.0000 -0.0149 -9.0881
* Physical Quantities at step: 1050
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20294 Hartree a.u.
kinetic energy = 7.85030 Hartree a.u.
electrostatic energy = -22.94708 Hartree a.u.
esr = 0.12247 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41777 Hartree a.u.
n-l pseudopotential energy = 4.51446 Hartree a.u.
exchange-correlation energy = -4.20285 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.25 -8.60 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.745547E+00 0.937105E+00 0.883104E+00
H -0.286953E+00 -0.524383E+00 -0.143392E+01
O -0.336457E+00 -0.502502E+00 0.421770E+00
ATOMIC_VELOCITIES
H 0.917096E-03 -0.418641E-03 -0.585635E-03
H -0.250638E-03 -0.605760E-03 0.314149E-04
O -0.419859E-04 0.645358E-04 0.349151E-04
Forces acting on atoms (au):
H -0.123226E-01 0.471619E-02 0.808570E-02
H 0.378800E-02 0.821922E-02 0.318950E-03
O 0.646549E-02 -0.457480E-02 -0.160059E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 173.11 0.0250
2 21.94 0.0002
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1050 0.00009 0.0 368.2 -17.20294 -17.20294 -17.20119 -17.20437 0.0000 0.0000 -0.0148 -9.1326
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restart file written in 0.818 sec.
1051 0.00009 0.0 385.6 -17.20293 -17.20293 -17.20109 -17.20442 0.0000 0.0000 -0.0147 -9.1769
1052 0.00010 0.0 403.8 -17.20291 -17.20291 -17.20099 -17.20448 0.0000 0.0000 -0.0146 -9.2209
1053 0.00010 0.0 422.5 -17.20289 -17.20289 -17.20088 -17.20454 0.0000 0.0000 -0.0146 -9.2647
1054 0.00011 0.0 441.9 -17.20287 -17.20287 -17.20077 -17.20460 0.0000 0.0000 -0.0145 -9.3083
1055 0.00011 0.0 461.8 -17.20285 -17.20285 -17.20066 -17.20467 0.0000 0.0000 -0.0144 -9.3515
1056 0.00012 0.0 482.3 -17.20283 -17.20283 -17.20054 -17.20473 0.0000 0.0000 -0.0143 -9.3945
1057 0.00013 0.0 503.4 -17.20281 -17.20281 -17.20042 -17.20481 0.0000 0.0000 -0.0142 -9.4372
1058 0.00013 0.0 525.0 -17.20279 -17.20279 -17.20029 -17.20488 0.0000 0.0000 -0.0140 -9.4795
1059 0.00014 0.0 547.1 -17.20276 -17.20276 -17.20016 -17.20496 0.0000 0.0000 -0.0139 -9.5214
1060 0.00015 0.0 569.6 -17.20274 -17.20274 -17.20003 -17.20504 0.0000 0.0000 -0.0138 -9.5630
1061 0.00015 0.0 592.6 -17.20271 -17.20271 -17.19990 -17.20513 0.0000 0.0000 -0.0137 -9.6041
1062 0.00016 0.0 615.8 -17.20269 -17.20269 -17.19976 -17.20522 0.0000 0.0000 -0.0135 -9.6449
1063 0.00017 0.0 639.4 -17.20266 -17.20266 -17.19963 -17.20532 0.0000 0.0000 -0.0134 -9.6852
1064 0.00017 0.0 663.1 -17.20264 -17.20264 -17.19949 -17.20542 0.0000 0.0000 -0.0132 -9.7250
1065 0.00018 0.0 686.9 -17.20261 -17.20261 -17.19935 -17.20552 0.0000 0.0000 -0.0130 -9.7643
1066 0.00019 0.0 710.8 -17.20258 -17.20258 -17.19920 -17.20563 0.0000 0.0000 -0.0128 -9.8031
1067 0.00020 0.0 734.6 -17.20255 -17.20255 -17.19906 -17.20574 0.0000 0.0000 -0.0127 -9.8414
1068 0.00020 0.0 758.3 -17.20252 -17.20252 -17.19892 -17.20586 0.0000 0.0000 -0.0125 -9.8791
1069 0.00021 0.0 781.7 -17.20249 -17.20249 -17.19878 -17.20598 0.0000 0.0000 -0.0123 -9.9163
1070 0.00022 0.0 804.7 -17.20246 -17.20246 -17.19864 -17.20611 0.0000 0.0000 -0.0121 -9.9528
1071 0.00023 0.0 827.2 -17.20243 -17.20243 -17.19850 -17.20624 0.0000 0.0000 -0.0119 -9.9887
1072 0.00024 0.0 849.0 -17.20240 -17.20240 -17.19837 -17.20638 0.0000 0.0000 -0.0116 *******
1073 0.00025 0.0 870.1 -17.20237 -17.20237 -17.19824 -17.20652 0.0000 0.0000 -0.0114 *******
1074 0.00026 0.0 890.4 -17.20234 -17.20234 -17.19811 -17.20667 0.0000 0.0000 -0.0112 *******
1075 0.00026 0.0 909.6 -17.20231 -17.20231 -17.19799 -17.20682 0.0000 0.0000 -0.0109 *******
1076 0.00027 0.0 927.7 -17.20228 -17.20228 -17.19787 -17.20698 0.0000 0.0000 -0.0107 *******
1077 0.00028 0.0 944.5 -17.20224 -17.20224 -17.19776 -17.20714 0.0000 0.0000 -0.0104 *******
1078 0.00029 0.0 959.9 -17.20221 -17.20221 -17.19765 -17.20731 0.0000 0.0000 -0.0102 *******
1079 0.00030 0.0 973.8 -17.20219 -17.20219 -17.19756 -17.20748 0.0000 0.0000 -0.0099 *******
* Physical Quantities at step: 1080
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20216 Hartree a.u.
kinetic energy = 7.84762 Hartree a.u.
electrostatic energy = -22.94778 Hartree a.u.
esr = 0.12104 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41344 Hartree a.u.
n-l pseudopotential energy = 4.51313 Hartree a.u.
exchange-correlation energy = -4.20169 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.21 -8.60 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.855026E+00 0.881518E+00 0.812252E+00
H -0.315184E+00 -0.598252E+00 -0.142863E+01
O -0.341576E+00 -0.494346E+00 0.425901E+00
ATOMIC_VELOCITIES
H 0.143945E-02 -0.815785E-03 -0.951378E-03
H -0.353343E-03 -0.997421E-03 0.930756E-04
O -0.684234E-04 0.114229E-03 0.540718E-04
Forces acting on atoms (au):
H -0.227102E-01 0.875945E-02 0.141856E-01
H 0.609780E-02 0.148906E-01 0.522893E-03
O 0.136920E-01 -0.768185E-02 -0.356119E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 461.38 0.0710
2 63.41 0.0005
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1080 0.00031 0.0 986.2 -17.20216 -17.20216 -17.19747 -17.20766 0.0000 0.0000 -0.0097 *******
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1081 0.00031 0.0 996.8 -17.20213 -17.20213 -17.19740 -17.20784 0.0000 0.0000 -0.0094 *******
1082 0.00032 0.0 1005.6 -17.20210 -17.20210 -17.19733 -17.20803 0.0000 0.0000 -0.0091 *******
1083 0.00033 0.0 1012.6 -17.20208 -17.20208 -17.19727 -17.20823 0.0000 0.0000 -0.0088 *******
1084 0.00034 0.0 1017.6 -17.20206 -17.20206 -17.19722 -17.20842 0.0000 0.0000 -0.0086 *******
1085 0.00034 0.0 1020.6 -17.20203 -17.20203 -17.19719 -17.20862 0.0000 0.0000 -0.0083 *******
1086 0.00035 0.0 1021.7 -17.20201 -17.20201 -17.19716 -17.20883 0.0000 0.0000 -0.0080 *******
1087 0.00035 0.0 1020.7 -17.20200 -17.20200 -17.19715 -17.20904 0.0000 0.0000 -0.0077 *******
1088 0.00036 0.0 1017.6 -17.20198 -17.20198 -17.19715 -17.20925 0.0000 0.0000 -0.0075 *******
1089 0.00037 0.0 1012.6 -17.20197 -17.20197 -17.19716 -17.20947 0.0000 0.0000 -0.0072 *******
1090 0.00037 0.0 1005.6 -17.20195 -17.20195 -17.19718 -17.20969 0.0000 0.0000 -0.0069 *******
1091 0.00037 0.0 996.6 -17.20194 -17.20194 -17.19721 -17.20991 0.0000 0.0000 -0.0066 *******
1092 0.00038 0.0 985.8 -17.20194 -17.20194 -17.19725 -17.21014 0.0000 0.0000 -0.0064 *******
1093 0.00038 0.0 973.2 -17.20193 -17.20193 -17.19731 -17.21036 0.0000 0.0000 -0.0061 *******
1094 0.00038 0.0 958.8 -17.20193 -17.20193 -17.19737 -17.21059 0.0000 0.0000 -0.0058 *******
1095 0.00038 0.0 942.9 -17.20193 -17.20193 -17.19745 -17.21082 0.0000 0.0000 -0.0056 *******
1096 0.00038 0.0 925.5 -17.20193 -17.20193 -17.19753 -17.21105 0.0000 0.0000 -0.0053 *******
1097 0.00038 0.0 906.7 -17.20193 -17.20193 -17.19763 -17.21128 0.0000 0.0000 -0.0051 *******
1098 0.00038 0.0 886.7 -17.20194 -17.20194 -17.19773 -17.21151 0.0000 0.0000 -0.0048 *******
1099 0.00038 0.0 865.6 -17.20195 -17.20195 -17.19784 -17.21173 0.0000 0.0000 -0.0046 *******
1100 0.00038 0.0 843.5 -17.20196 -17.20196 -17.19795 -17.21196 0.0000 0.0000 -0.0044 *******
1101 0.00037 0.0 820.5 -17.20197 -17.20197 -17.19808 -17.21219 0.0000 0.0000 -0.0042 *******
1102 0.00037 0.0 796.9 -17.20199 -17.20199 -17.19820 -17.21241 0.0000 0.0000 -0.0040 *******
1103 0.00037 0.0 772.6 -17.20201 -17.20201 -17.19834 -17.21264 0.0000 0.0000 -0.0038 *******
1104 0.00036 0.0 748.0 -17.20203 -17.20203 -17.19847 -17.21286 0.0000 0.0000 -0.0036 *******
1105 0.00036 0.0 723.0 -17.20205 -17.20205 -17.19861 -17.21307 0.0000 0.0000 -0.0034 *******
1106 0.00035 0.0 697.8 -17.20207 -17.20207 -17.19875 -17.21329 0.0000 0.0000 -0.0032 *******
1107 0.00034 0.0 672.5 -17.20209 -17.20209 -17.19890 -17.21350 0.0000 0.0000 -0.0030 *******
1108 0.00034 0.0 647.3 -17.20212 -17.20212 -17.19904 -17.21371 0.0000 0.0000 -0.0029 *******
1109 0.00033 0.0 622.2 -17.20215 -17.20215 -17.19919 -17.21391 0.0000 0.0000 -0.0027 *******
* Physical Quantities at step: 1110
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20217 Hartree a.u.
kinetic energy = 7.84397 Hartree a.u.
electrostatic energy = -22.94676 Hartree a.u.
esr = 0.12007 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41077 Hartree a.u.
n-l pseudopotential energy = 4.51160 Hartree a.u.
exchange-correlation energy = -4.20023 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.19 -8.62 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.971691E+00 0.802717E+00 0.731493E+00
H -0.342616E+00 -0.683646E+00 -0.141766E+01
O -0.347197E+00 -0.484002E+00 0.430298E+00
ATOMIC_VELOCITIES
H 0.984214E-03 -0.828613E-03 -0.727409E-03
H -0.221500E-03 -0.783618E-03 0.135217E-03
O -0.480499E-04 0.101568E-03 0.373073E-04
Forces acting on atoms (au):
H -0.212486E-01 0.103790E-01 0.139903E-01
H 0.480817E-02 0.141877E-01 -0.303106E-03
O 0.121454E-01 -0.101953E-01 -0.402285E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 277.14 0.1539
2 43.03 0.0013
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1110 0.00032 0.0 597.3 -17.20217 -17.20217 -17.19934 -17.21411 0.0000 0.0000 -0.0026 *******
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1111 0.00032 0.0 572.7 -17.20220 -17.20220 -17.19948 -17.21430 0.0000 0.0000 -0.0024 *******
1112 0.00031 0.0 548.5 -17.20223 -17.20223 -17.19963 -17.21449 0.0000 0.0000 -0.0023 *******
1113 0.00030 0.0 524.7 -17.20226 -17.20226 -17.19977 -17.21468 0.0000 0.0000 -0.0022 *******
1114 0.00029 0.0 501.4 -17.20229 -17.20229 -17.19991 -17.21486 0.0000 0.0000 -0.0020 *******
1115 0.00028 0.0 478.7 -17.20232 -17.20232 -17.20005 -17.21503 0.0000 0.0000 -0.0019 *******
1116 0.00028 0.0 456.5 -17.20235 -17.20235 -17.20019 -17.21520 0.0000 0.0000 -0.0018 *******
1117 0.00027 0.0 435.0 -17.20239 -17.20239 -17.20032 -17.21537 0.0000 0.0000 -0.0017 *******
1118 0.00026 0.0 414.2 -17.20242 -17.20242 -17.20045 -17.21553 0.0000 0.0000 -0.0017 *******
1119 0.00025 0.0 394.0 -17.20245 -17.20245 -17.20058 -17.21568 0.0000 0.0000 -0.0016 *******
1120 0.00024 0.0 374.5 -17.20248 -17.20248 -17.20070 -17.21583 0.0000 0.0000 -0.0015 *******
1121 0.00023 0.0 355.7 -17.20251 -17.20251 -17.20082 -17.21598 0.0000 0.0000 -0.0014 *******
1122 0.00022 0.0 337.6 -17.20254 -17.20254 -17.20094 -17.21612 0.0000 0.0000 -0.0014 *******
1123 0.00021 0.0 320.2 -17.20257 -17.20257 -17.20105 -17.21625 0.0000 0.0000 -0.0013 *******
1124 0.00021 0.0 303.5 -17.20260 -17.20260 -17.20116 -17.21638 0.0000 0.0000 -0.0013 *******
1125 0.00020 0.0 287.5 -17.20263 -17.20263 -17.20127 -17.21650 0.0000 0.0000 -0.0012 *******
1126 0.00019 0.0 272.3 -17.20266 -17.20266 -17.20137 -17.21662 0.0000 0.0000 -0.0012 *******
1127 0.00018 0.0 257.6 -17.20269 -17.20269 -17.20147 -17.21674 0.0000 0.0000 -0.0011 *******
1128 0.00017 0.0 243.7 -17.20272 -17.20272 -17.20156 -17.21685 0.0000 0.0000 -0.0011 *******
1129 0.00017 0.0 230.4 -17.20274 -17.20274 -17.20165 -17.21695 0.0000 0.0000 -0.0011 *******
1130 0.00016 0.0 217.7 -17.20277 -17.20277 -17.20174 -17.21705 0.0000 0.0000 -0.0010 *******
1131 0.00015 0.0 205.7 -17.20279 -17.20279 -17.20182 -17.21715 0.0000 0.0000 -0.0010 *******
1132 0.00015 0.0 194.2 -17.20282 -17.20282 -17.20190 -17.21724 0.0000 0.0000 -0.0010 *******
1133 0.00014 0.0 183.4 -17.20284 -17.20284 -17.20197 -17.21733 0.0000 0.0000 -0.0010 *******
1134 0.00013 0.0 173.0 -17.20287 -17.20287 -17.20204 -17.21741 0.0000 0.0000 -0.0010 *******
1135 0.00013 0.0 163.2 -17.20289 -17.20289 -17.20211 -17.21749 0.0000 0.0000 -0.0010 *******
1136 0.00012 0.0 153.9 -17.20291 -17.20291 -17.20218 -17.21756 0.0000 0.0000 -0.0010 *******
1137 0.00011 0.0 145.1 -17.20293 -17.20293 -17.20224 -17.21764 0.0000 0.0000 -0.0010 *******
1138 0.00011 0.0 136.8 -17.20295 -17.20295 -17.20230 -17.21771 0.0000 0.0000 -0.0010 *******
1139 0.00010 0.0 128.9 -17.20297 -17.20297 -17.20236 -17.21777 0.0000 0.0000 -0.0010 *******
* Physical Quantities at step: 1140
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20299 Hartree a.u.
kinetic energy = 7.84789 Hartree a.u.
electrostatic energy = -22.94530 Hartree a.u.
esr = 0.12216 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41687 Hartree a.u.
n-l pseudopotential energy = 4.51310 Hartree a.u.
exchange-correlation energy = -4.20181 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.22 -8.64 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.102891E+01 0.744025E+00 0.687617E+00
H -0.355175E+00 -0.734061E+00 -0.140727E+01
O -0.350011E+00 -0.477129E+00 0.432407E+00
ATOMIC_VELOCITIES
H 0.368651E-03 -0.461897E-03 -0.275126E-03
H -0.789752E-04 -0.371768E-03 0.862579E-04
O -0.182492E-04 0.525197E-04 0.118984E-04
Forces acting on atoms (au):
H -0.823475E-02 0.881835E-02 0.784069E-02
H 0.145974E-02 0.697017E-02 -0.128151E-02
O 0.220215E-02 -0.876927E-02 -0.217217E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 55.78 0.2144
2 9.93 0.0018
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1140 0.00010 0.0 121.5 -17.20299 -17.20299 -17.20241 -17.21783 0.0000 0.0000 -0.0010 *******
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1141 0.00009 0.0 114.5 -17.20300 -17.20300 -17.20246 -17.21789 0.0000 0.0000 -0.0010 *******
1142 0.00009 0.0 107.8 -17.20302 -17.20302 -17.20251 -17.21795 0.0000 0.0000 -0.0010 *******
1143 0.00008 0.0 101.5 -17.20304 -17.20304 -17.20255 -17.21800 0.0000 0.0000 -0.0010 *******
1144 0.00008 0.0 95.6 -17.20305 -17.20305 -17.20260 -17.21805 0.0000 0.0000 -0.0011 *******
1145 0.00008 0.0 90.0 -17.20307 -17.20307 -17.20264 -17.21810 0.0000 0.0000 -0.0011 *******
1146 0.00007 0.0 84.8 -17.20308 -17.20308 -17.20268 -17.21815 0.0000 0.0000 -0.0011 *******
1147 0.00007 0.0 79.8 -17.20309 -17.20309 -17.20271 -17.21819 0.0000 0.0000 -0.0011 *******
1148 0.00006 0.0 75.2 -17.20311 -17.20311 -17.20275 -17.21823 0.0000 0.0000 -0.0011 *******
1149 0.00006 0.0 70.8 -17.20312 -17.20312 -17.20278 -17.21827 0.0000 0.0000 -0.0012 *******
1150 0.00006 0.0 66.6 -17.20313 -17.20313 -17.20281 -17.21831 0.0000 0.0000 -0.0012 *******
1151 0.00006 0.0 62.8 -17.20314 -17.20314 -17.20284 -17.21834 0.0000 0.0000 -0.0012 *******
1152 0.00005 0.0 59.1 -17.20315 -17.20315 -17.20287 -17.21837 0.0000 0.0000 -0.0012 *******
1153 0.00005 0.0 55.7 -17.20316 -17.20316 -17.20290 -17.21841 0.0000 0.0000 -0.0013 *******
1154 0.00005 0.0 52.5 -17.20317 -17.20317 -17.20292 -17.21843 0.0000 0.0000 -0.0013 *******
1155 0.00004 0.0 49.4 -17.20318 -17.20318 -17.20295 -17.21846 0.0000 0.0000 -0.0013 *******
1156 0.00004 0.0 46.6 -17.20319 -17.20319 -17.20297 -17.21849 0.0000 0.0000 -0.0014 *******
1157 0.00004 0.0 43.9 -17.20320 -17.20320 -17.20299 -17.21851 0.0000 0.0000 -0.0014 *******
1158 0.00004 0.0 41.4 -17.20321 -17.20321 -17.20301 -17.21854 0.0000 0.0000 -0.0014 *******
1159 0.00004 0.0 39.1 -17.20321 -17.20321 -17.20303 -17.21856 0.0000 0.0000 -0.0015 *******
1160 0.00003 0.0 36.9 -17.20322 -17.20322 -17.20305 -17.21858 0.0000 0.0000 -0.0015 *******
1161 0.00003 0.0 34.8 -17.20323 -17.20323 -17.20306 -17.21860 0.0000 0.0000 -0.0015 *******
1162 0.00003 0.0 32.9 -17.20323 -17.20323 -17.20308 -17.21862 0.0000 0.0000 -0.0016 *******
1163 0.00003 0.0 31.1 -17.20324 -17.20324 -17.20309 -17.21864 0.0000 0.0000 -0.0016 *******
1164 0.00003 0.0 29.4 -17.20325 -17.20325 -17.20311 -17.21866 0.0000 0.0000 -0.0017 *******
1165 0.00003 0.0 27.8 -17.20325 -17.20325 -17.20312 -17.21867 0.0000 0.0000 -0.0017 *******
1166 0.00002 0.0 26.4 -17.20326 -17.20326 -17.20313 -17.21869 0.0000 0.0000 -0.0017 *******
1167 0.00002 0.0 25.0 -17.20326 -17.20326 -17.20314 -17.21870 0.0000 0.0000 -0.0018 *******
1168 0.00002 0.0 23.7 -17.20327 -17.20327 -17.20316 -17.21872 0.0000 0.0000 -0.0018 *******
1169 0.00002 0.0 22.5 -17.20327 -17.20327 -17.20317 -17.21873 0.0000 0.0000 -0.0019 *******
* Physical Quantities at step: 1170
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20328 Hartree a.u.
kinetic energy = 7.85207 Hartree a.u.
electrostatic energy = -22.94622 Hartree a.u.
esr = 0.12321 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41997 Hartree a.u.
n-l pseudopotential energy = 4.51427 Hartree a.u.
exchange-correlation energy = -4.20343 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.22 -8.63 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105145E+01 0.716836E+00 0.674961E+00
H -0.360232E+00 -0.757920E+00 -0.140219E+01
O -0.351112E+00 -0.473913E+00 0.432884E+00
ATOMIC_VELOCITIES
H 0.174107E-03 -0.173222E-03 -0.413209E-04
H -0.450378E-04 -0.189149E-03 0.325344E-04
O -0.813119E-05 0.228288E-04 0.553537E-06
Forces acting on atoms (au):
H -0.277072E-02 0.475677E-02 0.300711E-02
H 0.219813E-03 0.304696E-02 -0.746101E-03
O 0.127998E-02 -0.319911E-02 -0.121172E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.76 0.2422
2 1.80 0.0021
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1170 0.00002 0.0 21.3 -17.20328 -17.20328 -17.20318 -17.21874 0.0000 0.0000 -0.0019 *******
writing restart file: .//cp_91.save
restart file written in 0.834 sec.
1171 0.00002 0.0 20.3 -17.20328 -17.20328 -17.20319 -17.21875 0.0000 0.0000 -0.0019 *******
1172 0.00002 0.0 19.3 -17.20329 -17.20329 -17.20319 -17.21876 0.0000 0.0000 -0.0020 *******
1173 0.00002 0.0 18.3 -17.20329 -17.20329 -17.20320 -17.21877 0.0000 0.0000 -0.0020 *******
1174 0.00002 0.0 17.4 -17.20329 -17.20329 -17.20321 -17.21878 0.0000 0.0000 -0.0021 *******
1175 0.00001 0.0 16.6 -17.20330 -17.20330 -17.20322 -17.21879 0.0000 0.0000 -0.0021 *******
1176 0.00001 0.0 15.9 -17.20330 -17.20330 -17.20323 -17.21880 0.0000 0.0000 -0.0021 *******
1177 0.00001 0.0 15.1 -17.20330 -17.20330 -17.20323 -17.21881 0.0000 0.0000 -0.0022 *******
1178 0.00001 0.0 14.5 -17.20331 -17.20331 -17.20324 -17.21882 0.0000 0.0000 -0.0022 *******
1179 0.00001 0.0 13.8 -17.20331 -17.20331 -17.20324 -17.21882 0.0000 0.0000 -0.0023 *******
1180 0.00001 0.0 13.2 -17.20331 -17.20331 -17.20325 -17.21883 0.0000 0.0000 -0.0023 *******
1181 0.00001 0.0 12.7 -17.20332 -17.20332 -17.20326 -17.21884 0.0000 0.0000 -0.0024 *******
1182 0.00001 0.0 12.1 -17.20332 -17.20332 -17.20326 -17.21885 0.0000 0.0000 -0.0024 *******
1183 0.00001 0.0 11.6 -17.20332 -17.20332 -17.20327 -17.21885 0.0000 0.0000 -0.0025 *******
1184 0.00001 0.0 11.2 -17.20332 -17.20332 -17.20327 -17.21886 0.0000 0.0000 -0.0025 *******
1185 0.00001 0.0 10.7 -17.20333 -17.20333 -17.20327 -17.21886 0.0000 0.0000 -0.0025 *******
1186 0.00001 0.0 10.3 -17.20333 -17.20333 -17.20328 -17.21887 0.0000 0.0000 -0.0026 *******
1187 0.00001 0.0 9.9 -17.20333 -17.20333 -17.20328 -17.21887 0.0000 0.0000 -0.0026 *******
1188 0.00001 0.0 9.5 -17.20333 -17.20333 -17.20329 -17.21888 0.0000 0.0000 -0.0027 *******
1189 0.00001 0.0 9.2 -17.20333 -17.20333 -17.20329 -17.21888 0.0000 0.0000 -0.0027 *******
1190 0.00001 0.0 8.8 -17.20334 -17.20334 -17.20329 -17.21889 0.0000 0.0000 -0.0028 *******
in while: event_index 6
========================================
EMPLOY RULES:
CURRENT_NFI= 1191
event_index= 6
event_step== 1191
========================================
RULE EVENT: tempw 300.000000000000
in while after: event_index 7
1191 0.00001 0.0 8.5 -17.20334 -17.20334 -17.20330 -17.23449 0.0000 0.0000 -0.0028 *******
1192 0.00001 0.0 8.2 -17.20334 -17.20334 -17.20330 -17.23450 0.0000 0.0000 -0.0029 *******
1193 0.00001 0.0 7.9 -17.20334 -17.20334 -17.20330 -17.23450 0.0000 0.0000 -0.0029 *******
1194 0.00001 0.0 7.7 -17.20334 -17.20334 -17.20331 -17.23450 0.0000 0.0000 -0.0029 *******
1195 0.00001 0.0 7.4 -17.20334 -17.20334 -17.20331 -17.23451 0.0000 0.0000 -0.0030 *******
1196 0.00001 0.0 7.2 -17.20334 -17.20334 -17.20331 -17.23451 0.0000 0.0000 -0.0030 *******
1197 0.00001 0.0 6.9 -17.20335 -17.20335 -17.20331 -17.23451 0.0000 0.0000 -0.0031 *******
1198 0.00000 0.0 6.7 -17.20335 -17.20335 -17.20331 -17.23452 0.0000 0.0000 -0.0031 *******
1199 0.00000 0.0 6.5 -17.20335 -17.20335 -17.20332 -17.23452 0.0000 0.0000 -0.0032 *******
* Physical Quantities at step: 1200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20335 Hartree a.u.
kinetic energy = 7.85098 Hartree a.u.
electrostatic energy = -22.94690 Hartree a.u.
esr = 0.12262 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41840 Hartree a.u.
n-l pseudopotential energy = 4.51405 Hartree a.u.
exchange-correlation energy = -4.20308 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.23 -8.61 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.106301E+01 0.707105E+00 0.675451E+00
H -0.364211E+00 -0.771432E+00 -0.140020E+01
O -0.351590E+00 -0.472448E+00 0.432728E+00
ATOMIC_VELOCITIES
H 0.852822E-04 -0.687576E-04 0.341639E-04
H -0.441895E-04 -0.120886E-03 0.168553E-04
O -0.258879E-05 0.119473E-04 -0.321414E-05
Forces acting on atoms (au):
H -0.217604E-02 0.136262E-02 0.372713E-03
H 0.286814E-03 0.179422E-02 -0.156920E-03
O 0.201592E-02 -0.151381E-03 -0.395776E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.90 0.2549
2 0.49 0.0022
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1200 0.00000 0.0 6.3 -17.20335 -17.20335 -17.20332 -17.23452 0.0000 0.0000 -0.0032 *******
writing restart file: .//cp_91.save
restart file written in 0.783 sec.
1201 0.00000 0.0 6.1 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0033 *******
1202 0.00000 0.0 5.9 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0033 *******
1203 0.00000 0.0 5.7 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0034 *******
1204 0.00000 0.0 5.6 -17.20335 -17.20335 -17.20333 -17.23453 0.0000 0.0000 -0.0034 *******
1205 0.00000 0.0 5.4 -17.20335 -17.20335 -17.20333 -17.23454 0.0000 0.0000 -0.0035 *******
1206 0.00000 0.0 5.3 -17.20335 -17.20335 -17.20333 -17.23454 0.0000 0.0000 -0.0035 *******
1207 0.00000 0.0 5.1 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0036 *******
1208 0.00000 0.0 5.0 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0036 *******
1209 0.00000 0.0 4.9 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0037 *******
1210 0.00000 0.0 4.7 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0037 *******
1211 0.00000 0.0 4.6 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0037 *******
1212 0.00000 0.0 4.5 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0038 *******
1213 0.00000 0.0 4.4 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0038 *******
1214 0.00000 0.0 4.3 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0039 *******
1215 0.00000 0.0 4.2 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0039 *******
1216 0.00000 0.0 4.1 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0040 *******
1217 0.00000 0.0 4.0 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0040 *******
1218 0.00000 0.0 3.9 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0041 *******
1219 0.00000 0.0 3.8 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0041 *******
1220 0.00000 0.0 3.7 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0042 *******
1221 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0042 *******
1222 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0043 *******
1223 0.00000 0.0 3.5 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0043 *******
1224 0.00000 0.0 3.4 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0044 *******
1225 0.00000 0.0 3.3 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0044 *******
1226 0.00000 0.0 3.3 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0045 *******
1227 0.00000 0.0 3.2 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0045 *******
1228 0.00000 0.0 3.1 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 *******
1229 0.00000 0.0 3.1 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 *******
* Physical Quantities at step: 1230
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85007 Hartree a.u.
electrostatic energy = -22.94685 Hartree a.u.
esr = 0.12261 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41814 Hartree a.u.
n-l pseudopotential energy = 4.51440 Hartree a.u.
exchange-correlation energy = -4.20285 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.25 -8.60 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.106751E+01 0.701866E+00 0.679057E+00
H -0.368010E+00 -0.780647E+00 -0.139865E+01
O -0.351634E+00 -0.471538E+00 0.432403E+00
ATOMIC_VELOCITIES
H 0.226417E-04 -0.518430E-04 0.396931E-04
H -0.385285E-04 -0.867329E-04 0.182020E-04
O 0.100085E-05 0.873009E-05 -0.364731E-05
Forces acting on atoms (au):
H -0.934224E-03 0.758401E-03 -0.556817E-03
H 0.534490E-03 0.136880E-02 -0.146700E-03
O 0.128124E-03 -0.721192E-03 0.340039E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.36 0.2609
2 0.28 0.0023
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1230 0.00000 0.0 3.0 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 *******
writing restart file: .//cp_91.save
restart file written in 0.955 sec.
1231 0.00000 0.0 2.9 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0047 *******
1232 0.00000 0.0 2.9 -17.20337 -17.20337 -17.20335 -17.23458 0.0000 0.0000 -0.0047 *******
1233 0.00000 0.0 2.8 -17.20337 -17.20337 -17.20335 -17.23458 0.0000 0.0000 -0.0048 *******
1234 0.00000 0.0 2.8 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0048 *******
1235 0.00000 0.0 2.7 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0049 *******
1236 0.00000 0.0 2.6 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0049 *******
1237 0.00000 0.0 2.6 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0050 *******
1238 0.00000 0.0 2.5 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0050 *******
1239 0.00000 0.0 2.5 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0051 *******
1240 0.00000 0.0 2.4 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0051 *******
1241 0.00000 0.0 2.4 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0052 *******
1242 0.00000 0.0 2.3 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0052 *******
1243 0.00000 0.0 2.3 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0053 *******
1244 0.00000 0.0 2.2 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0053 *******
1245 0.00000 0.0 2.2 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0054 *******
1246 0.00000 0.0 2.1 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0054 *******
1247 0.00000 0.0 2.1 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0055 *******
1248 0.00000 0.0 2.0 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0055 *******
1249 0.00000 0.0 2.0 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 *******
1250 0.00000 0.0 1.9 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 *******
1251 0.00000 0.0 1.9 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 *******
1252 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0057 *******
1253 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0057 *******
1254 0.00000 0.0 1.7 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0058 *******
1255 0.00000 0.0 1.7 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0058 *******
1256 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0059 *******
1257 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0059 *******
1258 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0060 *******
1259 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0060 *******
* Physical Quantities at step: 1260
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85099 Hartree a.u.
electrostatic energy = -22.94701 Hartree a.u.
esr = 0.12310 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41927 Hartree a.u.
n-l pseudopotential energy = 4.51522 Hartree a.u.
exchange-correlation energy = -4.20330 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.27 -8.58 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.106880E+01 0.697938E+00 0.681978E+00
H -0.370854E+00 -0.787372E+00 -0.139705E+01
O -0.351536E+00 -0.470867E+00 0.432118E+00
ATOMIC_VELOCITIES
H 0.140374E-04 -0.333683E-04 0.231834E-04
H -0.232994E-04 -0.639451E-04 0.163152E-04
O 0.583495E-06 0.613061E-05 -0.248836E-05
Forces acting on atoms (au):
H 0.544318E-04 0.888262E-03 -0.720457E-03
H 0.638874E-03 0.116136E-02 -0.297422E-03
O -0.904950E-03 -0.116834E-02 0.868972E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.65 0.2643
2 0.14 0.0023
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1260 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0061 *******
writing restart file: .//cp_91.save
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1276 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0068 *******
1277 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0069 *******
1278 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0069 *******
1279 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0070 *******
1280 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0070 *******
1281 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0071 *******
1282 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0071 *******
1283 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0072 *******
1284 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0072 *******
1285 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0073 *******
1286 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0073 *******
1287 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0074 *******
1288 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0074 *******
1289 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0075 *******
* Physical Quantities at step: 1290
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85142 Hartree a.u.
electrostatic energy = -22.94734 Hartree a.u.
esr = 0.12318 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41945 Hartree a.u.
n-l pseudopotential energy = 4.51550 Hartree a.u.
exchange-correlation energy = -4.20350 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.28 -8.57 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107065E+01 0.695814E+00 0.682892E+00
H -0.371996E+00 -0.792319E+00 -0.139587E+01
O -0.351581E+00 -0.470421E+00 0.431986E+00
ATOMIC_VELOCITIES
H 0.262679E-04 -0.166638E-04 -0.485051E-05
H -0.111125E-05 -0.466724E-04 0.972745E-05
O -0.158483E-05 0.399009E-05 -0.307241E-06
Forces acting on atoms (au):
H -0.217392E-03 0.410582E-03 -0.618973E-03
H 0.525226E-03 0.100354E-02 -0.257605E-03
O -0.277927E-03 -0.580579E-03 0.101719E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.32 0.2674
2 0.06 0.0024
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1290 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0075 *******
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1301 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0080 *******
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1305 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0082 *******
1306 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0083 *******
1307 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0083 *******
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1309 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0084 *******
1310 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0085 *******
1311 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0085 *******
1312 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0086 *******
1313 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0086 *******
1314 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0087 *******
1315 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0087 *******
1316 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0088 *******
1317 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0088 *******
1318 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 *******
1319 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 *******
* Physical Quantities at step: 1320
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85105 Hartree a.u.
electrostatic energy = -22.94732 Hartree a.u.
esr = 0.12302 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41906 Hartree a.u.
n-l pseudopotential energy = 4.51530 Hartree a.u.
exchange-correlation energy = -4.20334 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.27 -8.58 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107310E+01 0.694287E+00 0.680783E+00
H -0.370917E+00 -0.795895E+00 -0.139521E+01
O -0.351803E+00 -0.470100E+00 0.432078E+00
ATOMIC_VELOCITIES
H 0.262965E-04 -0.200742E-04 -0.432233E-04
H 0.255932E-04 -0.336706E-04 0.595749E-05
O -0.326897E-05 0.338585E-05 0.234769E-05
Forces acting on atoms (au):
H -0.514930E-03 0.158423E-03 -0.102589E-03
H 0.129203E-03 0.784170E-03 -0.827943E-04
O 0.375469E-04 -0.447343E-03 0.656310E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.46 0.2707
2 0.08 0.0024
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1320 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 *******
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1338 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20337 -17.23462 0.0000 0.0000 -0.0098 *******
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1340 0.00000 0.0 1.9 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0099 *******
1341 0.00000 0.0 2.0 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 *******
1342 0.00000 0.0 2.1 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 *******
1343 0.00000 0.0 2.1 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 *******
1344 0.00000 0.0 2.2 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0101 *******
1345 0.00000 0.0 2.2 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0101 *******
1346 0.00000 0.0 2.3 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0102 *******
1347 0.00000 0.0 2.4 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0102 *******
1348 0.00000 0.0 2.5 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0103 *******
1349 0.00000 0.0 2.5 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0103 *******
* Physical Quantities at step: 1350
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20338 Hartree a.u.
kinetic energy = 7.85113 Hartree a.u.
electrostatic energy = -22.94700 Hartree a.u.
esr = 0.12304 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41924 Hartree a.u.
n-l pseudopotential energy = 4.51506 Hartree a.u.
exchange-correlation energy = -4.20331 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.59 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107549E+01 0.692074E+00 0.675057E+00
H -0.367364E+00 -0.798640E+00 -0.139461E+01
O -0.352178E+00 -0.469787E+00 0.432401E+00
ATOMIC_VELOCITIES
H 0.298001E-04 -0.279992E-04 -0.834958E-04
H 0.530770E-04 -0.296380E-04 0.803336E-05
O -0.522114E-05 0.363106E-05 0.475403E-05
Forces acting on atoms (au):
H -0.346675E-03 0.470257E-03 0.868479E-03
H -0.525383E-03 0.497692E-03 -0.231335E-04
O 0.232353E-04 -0.725858E-03 0.918938E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.20 0.2746
2 0.19 0.0024
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1350 0.00000 0.0 2.6 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0104 *******
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restart file written in 0.815 sec.
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1365 0.00000 0.0 3.8 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0111 *******
1366 0.00000 0.0 3.9 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0111 *******
1367 0.00000 0.0 4.0 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0112 *******
1368 0.00000 0.0 4.1 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0112 *******
1369 0.00000 0.0 4.2 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0113 *******
1370 0.00000 0.0 4.3 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0113 *******
1371 0.00000 0.0 4.4 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0114 *******
1372 0.00000 0.0 4.5 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0114 *******
1373 0.00000 0.0 4.6 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0115 *******
1374 0.00000 0.0 4.7 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0115 *******
1375 0.00000 0.0 4.8 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0116 *******
1376 0.00000 0.0 4.9 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0116 *******
1377 0.00000 0.0 5.0 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0117 *******
1378 0.00000 0.0 5.1 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0117 *******
1379 0.00000 0.0 5.3 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 *******
* Physical Quantities at step: 1380
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85145 Hartree a.u.
electrostatic energy = -22.94673 Hartree a.u.
esr = 0.12300 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41936 Hartree a.u.
n-l pseudopotential energy = 4.51459 Hartree a.u.
exchange-correlation energy = -4.20332 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.24 -8.61 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107905E+01 0.689467E+00 0.665933E+00
H -0.361495E+00 -0.801868E+00 -0.139370E+01
O -0.352771E+00 -0.469420E+00 0.432918E+00
ATOMIC_VELOCITIES
H 0.514325E-04 -0.299302E-04 -0.118120E-03
H 0.761950E-04 -0.472325E-04 0.122753E-04
O -0.804036E-05 0.486114E-05 0.666805E-05
Forces acting on atoms (au):
H -0.625867E-03 0.591800E-03 0.199927E-02
H -0.130946E-02 0.339920E-03 -0.863789E-04
O 0.101664E-02 -0.414004E-03 -0.515967E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.48 0.2802
2 0.41 0.0025
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1380 0.00000 0.0 5.4 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 *******
writing restart file: .//cp_91.save
restart file written in 0.791 sec.
1381 0.00000 0.0 5.5 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 *******
1382 0.00000 0.0 5.6 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0119 *******
1383 0.00000 0.0 5.7 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0119 *******
1384 0.00000 0.0 5.9 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0120 *******
1385 0.00000 0.0 6.0 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0120 *******
1386 0.00000 0.0 6.1 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0121 *******
1387 0.00000 0.0 6.3 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0121 *******
1388 0.00000 0.0 6.4 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0122 *******
1389 0.00000 0.0 6.5 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0122 *******
1390 0.00000 0.0 6.7 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0123 *******
1391 0.00000 0.0 6.8 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0123 *******
1392 0.00000 0.0 7.0 -17.20337 -17.20337 -17.20333 -17.23465 0.0000 0.0000 -0.0124 *******
1393 0.00000 0.0 7.1 -17.20337 -17.20337 -17.20333 -17.23465 0.0000 0.0000 -0.0124 *******
1394 0.00000 0.0 7.3 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0125 *******
1395 0.00000 0.0 7.4 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0125 *******
1396 0.00000 0.0 7.6 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0126 *******
1397 0.00000 0.0 7.8 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0126 *******
1398 0.00000 0.0 7.9 -17.20336 -17.20336 -17.20333 -17.23466 0.0000 0.0000 -0.0126 *******
1399 0.00000 0.0 8.1 -17.20336 -17.20336 -17.20333 -17.23466 0.0000 0.0000 -0.0127 *******
1400 0.00000 0.0 8.3 -17.20336 -17.20336 -17.20332 -17.23466 0.0000 0.0000 -0.0127 *******
1401 0.00000 0.0 8.5 -17.20336 -17.20336 -17.20332 -17.23466 0.0000 0.0000 -0.0128 *******
1402 0.00000 0.0 8.7 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0128 *******
1403 0.00000 0.0 8.9 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0129 *******
1404 0.00000 0.0 9.1 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0129 *******
1405 0.00000 0.0 9.3 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0130 *******
1406 0.00000 0.0 9.6 -17.20336 -17.20336 -17.20331 -17.23467 0.0000 0.0000 -0.0130 *******
1407 0.00000 0.0 9.8 -17.20336 -17.20336 -17.20331 -17.23467 0.0000 0.0000 -0.0131 *******
1408 0.00000 0.0 10.0 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0131 *******
1409 0.00000 0.0 10.3 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0132 *******
* Physical Quantities at step: 1410
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20336 Hartree a.u.
kinetic energy = 7.85107 Hartree a.u.
electrostatic energy = -22.94646 Hartree a.u.
esr = 0.12263 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41866 Hartree a.u.
n-l pseudopotential energy = 4.51371 Hartree a.u.
exchange-correlation energy = -4.20301 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.21 -8.63 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.108483E+01 0.686259E+00 0.653964E+00
H -0.353914E+00 -0.808469E+00 -0.139226E+01
O -0.353613E+00 -0.468802E+00 0.433582E+00
ATOMIC_VELOCITIES
H 0.762773E-04 -0.460255E-04 -0.147186E-03
H 0.905555E-04 -0.109876E-03 0.217039E-04
O -0.105102E-04 0.982157E-05 0.790518E-05
Forces acting on atoms (au):
H -0.143394E-02 0.531740E-03 0.310440E-02
H -0.206386E-02 0.727017E-03 -0.828393E-04
O 0.255754E-02 -0.129166E-03 -0.142023E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 4.87 0.2892
2 0.83 0.0026
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1410 0.00000 0.0 10.6 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0132 *******
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1411 0.00000 0.0 10.8 -17.20336 -17.20336 -17.20330 -17.23468 0.0000 0.0000 -0.0132 *******
1412 0.00000 0.0 11.1 -17.20336 -17.20336 -17.20330 -17.23468 0.0000 0.0000 -0.0133 *******
1413 0.00000 0.0 11.4 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0133 *******
1414 0.00000 0.0 11.7 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0134 *******
1415 0.00000 0.0 12.1 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0134 *******
1416 0.00000 0.0 12.4 -17.20335 -17.20335 -17.20329 -17.23469 0.0000 0.0000 -0.0135 *******
1417 0.00000 0.0 12.8 -17.20335 -17.20335 -17.20329 -17.23469 0.0000 0.0000 -0.0135 *******
1418 0.00000 0.0 13.1 -17.20335 -17.20335 -17.20329 -17.23470 0.0000 0.0000 -0.0136 *******
1419 0.00000 0.0 13.5 -17.20335 -17.20335 -17.20329 -17.23470 0.0000 0.0000 -0.0136 *******
1420 0.00000 0.0 13.9 -17.20335 -17.20335 -17.20328 -17.23470 0.0000 0.0000 -0.0137 *******
1421 0.00000 0.0 14.4 -17.20335 -17.20335 -17.20328 -17.23470 0.0000 0.0000 -0.0137 *******
1422 0.00000 0.0 14.8 -17.20335 -17.20335 -17.20328 -17.23471 0.0000 0.0000 -0.0138 *******
1423 0.00000 0.0 15.3 -17.20335 -17.20335 -17.20327 -17.23471 0.0000 0.0000 -0.0138 *******
1424 0.00000 0.0 15.8 -17.20334 -17.20334 -17.20327 -17.23471 0.0000 0.0000 -0.0138 *******
1425 0.00000 0.0 16.3 -17.20334 -17.20334 -17.20327 -17.23471 0.0000 0.0000 -0.0139 *******
1426 0.00000 0.0 16.8 -17.20334 -17.20334 -17.20326 -17.23472 0.0000 0.0000 -0.0139 *******
1427 0.00000 0.0 17.4 -17.20334 -17.20334 -17.20326 -17.23472 0.0000 0.0000 -0.0140 *******
1428 0.00001 0.0 18.0 -17.20334 -17.20334 -17.20325 -17.23472 0.0000 0.0000 -0.0140 *******
1429 0.00001 0.0 18.7 -17.20334 -17.20334 -17.20325 -17.23473 0.0000 0.0000 -0.0141 *******
1430 0.00001 0.0 19.3 -17.20334 -17.20334 -17.20325 -17.23473 0.0000 0.0000 -0.0141 *******
1431 0.00001 0.0 20.0 -17.20334 -17.20334 -17.20324 -17.23473 0.0000 0.0000 -0.0142 *******
1432 0.00001 0.0 20.8 -17.20334 -17.20334 -17.20324 -17.23473 0.0000 0.0000 -0.0142 *******
1433 0.00001 0.0 21.6 -17.20333 -17.20333 -17.20323 -17.23474 0.0000 0.0000 -0.0142 *******
1434 0.00001 0.0 22.4 -17.20333 -17.20333 -17.20323 -17.23474 0.0000 0.0000 -0.0143 *******
1435 0.00001 0.0 23.3 -17.20333 -17.20333 -17.20322 -17.23475 0.0000 0.0000 -0.0143 *******
1436 0.00001 0.0 24.2 -17.20333 -17.20333 -17.20322 -17.23475 0.0000 0.0000 -0.0144 *******
1437 0.00001 0.0 25.2 -17.20333 -17.20333 -17.20321 -17.23475 0.0000 0.0000 -0.0144 *******
1438 0.00001 0.0 26.2 -17.20333 -17.20333 -17.20320 -17.23476 0.0000 0.0000 -0.0145 *******
1439 0.00001 0.0 27.3 -17.20333 -17.20333 -17.20320 -17.23476 0.0000 0.0000 -0.0145 *******
* Physical Quantities at step: 1440
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20332 Hartree a.u.
kinetic energy = 7.85042 Hartree a.u.
electrostatic energy = -22.94603 Hartree a.u.
esr = 0.12230 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41799 Hartree a.u.
n-l pseudopotential energy = 4.51291 Hartree a.u.
exchange-correlation energy = -4.20264 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.19 -8.65 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.109291E+01 0.680107E+00 0.639526E+00
H -0.345516E+00 -0.824449E+00 -0.138905E+01
O -0.354651E+00 -0.467408E+00 0.434289E+00
ATOMIC_VELOCITIES
H 0.107734E-03 -0.975593E-04 -0.173493E-03
H 0.944068E-04 -0.268484E-03 0.564879E-04
O -0.127346E-04 0.230602E-04 0.737114E-05
Forces acting on atoms (au):
H -0.191544E-02 0.124403E-02 0.419107E-02
H -0.260460E-02 0.242665E-02 -0.228596E-03
O 0.333891E-02 -0.136771E-02 -0.229254E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 13.09 0.3048
2 2.30 0.0028
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1440 0.00001 0.0 28.5 -17.20332 -17.20332 -17.20319 -17.23477 0.0000 0.0000 -0.0146 *******
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restart file written in 0.816 sec.
1441 0.00001 0.0 29.7 -17.20332 -17.20332 -17.20318 -17.23477 0.0000 0.0000 -0.0146 *******
1442 0.00001 0.0 31.0 -17.20332 -17.20332 -17.20317 -17.23477 0.0000 0.0000 -0.0146 *******
1443 0.00001 0.0 32.4 -17.20332 -17.20332 -17.20317 -17.23478 0.0000 0.0000 -0.0147 *******
1444 0.00001 0.0 33.8 -17.20332 -17.20332 -17.20316 -17.23478 0.0000 0.0000 -0.0147 *******
1445 0.00001 0.0 35.4 -17.20332 -17.20332 -17.20315 -17.23479 0.0000 0.0000 -0.0148 *******
1446 0.00001 0.0 37.0 -17.20331 -17.20331 -17.20314 -17.23480 0.0000 0.0000 -0.0148 *******
1447 0.00001 0.0 38.7 -17.20331 -17.20331 -17.20313 -17.23480 0.0000 0.0000 -0.0149 *******
1448 0.00001 0.0 40.5 -17.20331 -17.20331 -17.20312 -17.23481 0.0000 0.0000 -0.0149 *******
1449 0.00001 0.0 42.4 -17.20331 -17.20331 -17.20311 -17.23481 0.0000 0.0000 -0.0149 *******
1450 0.00001 0.0 44.5 -17.20331 -17.20331 -17.20310 -17.23482 0.0000 0.0000 -0.0150 *******
1451 0.00001 0.0 46.6 -17.20331 -17.20331 -17.20308 -17.23483 0.0000 0.0000 -0.0150 *******
1452 0.00001 0.0 48.9 -17.20330 -17.20330 -17.20307 -17.23483 0.0000 0.0000 -0.0151 *******
1453 0.00001 0.0 51.4 -17.20330 -17.20330 -17.20306 -17.23484 0.0000 0.0000 -0.0151 *******
1454 0.00001 0.0 53.9 -17.20330 -17.20330 -17.20304 -17.23485 0.0000 0.0000 -0.0151 *******
1455 0.00001 0.0 56.7 -17.20330 -17.20330 -17.20303 -17.23486 0.0000 0.0000 -0.0152 *******
1456 0.00001 0.0 59.5 -17.20329 -17.20329 -17.20301 -17.23486 0.0000 0.0000 -0.0152 *******
1457 0.00002 0.0 62.6 -17.20329 -17.20329 -17.20299 -17.23487 0.0000 0.0000 -0.0153 *******
1458 0.00002 0.0 65.8 -17.20329 -17.20329 -17.20298 -17.23488 0.0000 0.0000 -0.0153 *******
1459 0.00002 0.0 69.3 -17.20329 -17.20329 -17.20296 -17.23489 0.0000 0.0000 -0.0153 *******
1460 0.00002 0.0 72.9 -17.20328 -17.20328 -17.20294 -17.23490 0.0000 0.0000 -0.0154 *******
1461 0.00002 0.0 76.8 -17.20328 -17.20328 -17.20291 -17.23491 0.0000 0.0000 -0.0154 *******
1462 0.00002 0.0 80.9 -17.20328 -17.20328 -17.20289 -17.23492 0.0000 0.0000 -0.0154 *******
1463 0.00002 0.0 85.3 -17.20327 -17.20327 -17.20287 -17.23493 0.0000 0.0000 -0.0155 *******
1464 0.00002 0.0 89.9 -17.20327 -17.20327 -17.20284 -17.23495 0.0000 0.0000 -0.0155 *******
1465 0.00002 0.0 94.8 -17.20327 -17.20327 -17.20282 -17.23496 0.0000 0.0000 -0.0155 *******
1466 0.00002 0.0 100.0 -17.20326 -17.20326 -17.20279 -17.23497 0.0000 0.0000 -0.0156 *******
1467 0.00002 0.0 105.5 -17.20326 -17.20326 -17.20276 -17.23499 0.0000 0.0000 -0.0156 *******
1468 0.00003 0.0 111.4 -17.20325 -17.20325 -17.20272 -17.23500 0.0000 0.0000 -0.0156 *******
1469 0.00003 0.0 117.6 -17.20325 -17.20325 -17.20269 -17.23502 0.0000 0.0000 -0.0157 *******
* Physical Quantities at step: 1470
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20324 Hartree a.u.
kinetic energy = 7.85031 Hartree a.u.
electrostatic energy = -22.94590 Hartree a.u.
esr = 0.12228 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41784 Hartree a.u.
n-l pseudopotential energy = 4.51277 Hartree a.u.
exchange-correlation energy = -4.20258 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.19 -8.66 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.110619E+01 0.667082E+00 0.622537E+00
H -0.337070E+00 -0.863425E+00 -0.138021E+01
O -0.356020E+00 -0.464132E+00 0.434802E+00
ATOMIC_VELOCITIES
H 0.206043E-03 -0.205869E-03 -0.207699E-03
H 0.942479E-04 -0.654367E-03 0.156038E-03
O -0.189179E-04 0.541937E-04 0.325460E-05
Forces acting on atoms (au):
H -0.268178E-02 0.299781E-02 0.507502E-02
H -0.265397E-02 0.729532E-02 -0.122486E-02
O 0.432347E-02 -0.461957E-02 -0.216996E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 57.00 0.3361
2 10.15 0.0032
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1470 0.00003 0.0 124.1 -17.20324 -17.20324 -17.20265 -17.23503 0.0000 0.0000 -0.0157 *******
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restart file written in 0.783 sec.
1471 0.00003 0.0 131.1 -17.20324 -17.20324 -17.20261 -17.23505 0.0000 0.0000 -0.0157 *******
1472 0.00003 0.0 138.5 -17.20323 -17.20323 -17.20257 -17.23507 0.0000 0.0000 -0.0157 *******
1473 0.00003 0.0 146.4 -17.20322 -17.20322 -17.20253 -17.23509 0.0000 0.0000 -0.0158 *******
1474 0.00004 0.0 154.7 -17.20322 -17.20322 -17.20248 -17.23511 0.0000 0.0000 -0.0158 *******
1475 0.00004 0.0 163.6 -17.20321 -17.20321 -17.20244 -17.23513 0.0000 0.0000 -0.0158 *******
1476 0.00004 0.0 172.9 -17.20321 -17.20321 -17.20238 -17.23515 0.0000 0.0000 -0.0158 *******
1477 0.00004 0.0 182.9 -17.20320 -17.20320 -17.20233 -17.23517 0.0000 0.0000 -0.0159 *******
1478 0.00004 0.0 193.4 -17.20319 -17.20319 -17.20227 -17.23520 0.0000 0.0000 -0.0159 *******
1479 0.00005 0.0 204.6 -17.20318 -17.20318 -17.20221 -17.23523 0.0000 0.0000 -0.0159 *******
1480 0.00005 0.0 216.4 -17.20318 -17.20318 -17.20215 -17.23526 0.0000 0.0000 -0.0159 *******
1481 0.00005 0.0 228.9 -17.20317 -17.20317 -17.20208 -17.23529 0.0000 0.0000 -0.0159 *******
1482 0.00005 0.0 242.2 -17.20316 -17.20316 -17.20201 -17.23532 0.0000 0.0000 -0.0159 *******
1483 0.00006 0.0 256.3 -17.20315 -17.20315 -17.20193 -17.23535 0.0000 0.0000 -0.0159 *******
1484 0.00006 0.0 271.2 -17.20313 -17.20313 -17.20185 -17.23538 0.0000 0.0000 -0.0159 *******
1485 0.00006 0.0 286.9 -17.20312 -17.20312 -17.20176 -17.23542 0.0000 0.0000 -0.0159 *******
1486 0.00007 0.0 303.6 -17.20311 -17.20311 -17.20167 -17.23546 0.0000 0.0000 -0.0159 *******
1487 0.00007 0.0 321.3 -17.20310 -17.20310 -17.20157 -17.23550 0.0000 0.0000 -0.0159 *******
1488 0.00008 0.0 339.9 -17.20308 -17.20308 -17.20147 -17.23554 0.0000 0.0000 -0.0159 *******
1489 0.00008 0.0 359.6 -17.20307 -17.20307 -17.20136 -17.23559 0.0000 0.0000 -0.0159 *******
1490 0.00008 0.0 380.5 -17.20305 -17.20305 -17.20124 -17.23564 0.0000 0.0000 -0.0159 *******
1491 0.00009 0.0 402.5 -17.20303 -17.20303 -17.20112 -17.23569 0.0000 0.0000 -0.0159 *******
1492 0.00010 0.0 425.7 -17.20301 -17.20301 -17.20099 -17.23574 0.0000 0.0000 -0.0159 *******
1493 0.00010 0.0 450.1 -17.20299 -17.20299 -17.20086 -17.23580 0.0000 0.0000 -0.0159 *******
1494 0.00011 0.0 475.9 -17.20297 -17.20297 -17.20071 -17.23586 0.0000 0.0000 -0.0158 *******
1495 0.00011 0.0 503.1 -17.20295 -17.20295 -17.20056 -17.23592 0.0000 0.0000 -0.0158 *******
1496 0.00012 0.0 531.7 -17.20293 -17.20293 -17.20040 -17.23599 0.0000 0.0000 -0.0158 *******
1497 0.00013 0.0 561.8 -17.20290 -17.20290 -17.20024 -17.23606 0.0000 0.0000 -0.0157 *******
1498 0.00013 0.0 593.3 -17.20288 -17.20288 -17.20006 -17.23613 0.0000 0.0000 -0.0157 *******
1499 0.00014 0.0 626.5 -17.20285 -17.20285 -17.19987 -17.23621 0.0000 0.0000 -0.0156 *******
* Physical Quantities at step: 1500
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20282 Hartree a.u.
kinetic energy = 7.84924 Hartree a.u.
electrostatic energy = -22.94704 Hartree a.u.
esr = 0.12173 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41575 Hartree a.u.
n-l pseudopotential energy = 4.51301 Hartree a.u.
exchange-correlation energy = -4.20228 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.48 -12.20 -8.62 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.113476E+01 0.638372E+00 0.600556E+00
H -0.327595E+00 -0.957658E+00 -0.135607E+01
O -0.358417E+00 -0.456386E+00 0.434666E+00
ATOMIC_VELOCITIES
H 0.461201E-03 -0.474519E-03 -0.295752E-03
H 0.128469E-03 -0.155377E-02 0.425111E-03
O -0.371484E-04 0.127779E-03 -0.814946E-05
Forces acting on atoms (au):
H -0.608020E-02 0.598204E-02 0.570712E-02
H -0.207671E-02 0.197946E-01 -0.343589E-02
O 0.783493E-02 -0.119704E-01 -0.161944E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 303.34 0.4121
2 54.57 0.0041
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1500 0.00015 0.0 661.2 -17.20282 -17.20282 -17.19968 -17.23630 0.0000 0.0000 -0.0156 *******
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1501 0.00016 0.0 697.6 -17.20279 -17.20279 -17.19948 -17.23639 0.0000 0.0000 -0.0155 *******
1502 0.00017 0.0 735.7 -17.20276 -17.20276 -17.19926 -17.23648 0.0000 0.0000 -0.0155 *******
1503 0.00018 0.0 775.5 -17.20272 -17.20272 -17.19904 -17.23658 0.0000 0.0000 -0.0154 *******
1504 0.00019 0.0 817.0 -17.20269 -17.20269 -17.19880 -17.23669 0.0000 0.0000 -0.0153 *******
1505 0.00020 0.0 860.2 -17.20265 -17.20265 -17.19856 -17.23680 0.0000 0.0000 -0.0152 *******
1506 0.00021 0.0 905.2 -17.20261 -17.20261 -17.19831 -17.23691 0.0000 0.0000 -0.0151 *******
1507 0.00022 0.0 951.8 -17.20256 -17.20256 -17.19804 -17.23704 0.0000 0.0000 -0.0150 *******
1508 0.00023 0.0 1000.2 -17.20252 -17.20252 -17.19777 -17.23717 0.0000 0.0000 -0.0149 *******
1509 0.00024 0.0 1050.2 -17.20247 -17.20247 -17.19748 -17.23730 0.0000 0.0000 -0.0148 *******
1510 0.00026 0.0 1101.8 -17.20242 -17.20242 -17.19719 -17.23745 0.0000 0.0000 -0.0147 *******
1511 0.00027 0.0 1154.9 -17.20237 -17.20237 -17.19689 -17.23760 0.0000 0.0000 -0.0145 *******
1512 0.00028 0.0 1209.5 -17.20232 -17.20232 -17.19657 -17.23776 0.0000 0.0000 -0.0144 *******
1513 0.00030 0.0 1265.4 -17.20226 -17.20226 -17.19625 -17.23793 0.0000 0.0000 -0.0143 *******
1514 0.00031 0.0 1322.5 -17.20221 -17.20221 -17.19592 -17.23811 0.0000 0.0000 -0.0141 *******
1515 0.00033 0.0 1380.6 -17.20213 -17.20213 -17.19558 -17.23829 0.0000 0.0000 -0.0139 *******
1516 0.00035 0.0 1439.6 -17.20207 -17.20207 -17.19523 -17.23848 0.0000 0.0000 -0.0138 *******
1517 0.00036 0.0 1499.3 -17.20201 -17.20201 -17.19489 -17.23869 0.0000 0.0000 -0.0136 *******
1518 0.00038 0.0 1559.4 -17.20194 -17.20194 -17.19453 -17.23891 0.0000 0.0000 -0.0134 *******
1519 0.00040 0.0 1619.8 -17.20187 -17.20187 -17.19418 -17.23914 0.0000 0.0000 -0.0132 *******
1520 0.00042 0.0 1680.1 -17.20180 -17.20180 -17.19382 -17.23938 0.0000 0.0000 -0.0129 *******
1521 0.00044 0.0 1740.0 -17.20173 -17.20173 -17.19347 -17.23963 0.0000 0.0000 -0.0127 *******
1522 0.00046 0.0 1799.2 -17.20166 -17.20166 -17.19311 -17.23989 0.0000 0.0000 -0.0125 *******
1523 0.00048 0.0 1857.5 -17.20158 -17.20158 -17.19276 -17.24016 0.0000 0.0000 -0.0122 *******
1524 0.00050 0.0 1914.3 -17.20151 -17.20151 -17.19242 -17.24045 0.0000 0.0000 -0.0120 *******
1525 0.00052 0.0 1969.5 -17.20143 -17.20143 -17.19208 -17.24075 0.0000 0.0000 -0.0117 *******
1526 0.00054 0.0 2022.6 -17.20136 -17.20136 -17.19175 -17.24106 0.0000 0.0000 -0.0115 *******
1527 0.00056 0.0 2073.2 -17.20128 -17.20128 -17.19143 -17.24138 0.0000 0.0000 -0.0112 *******
1528 0.00058 0.0 2121.0 -17.20120 -17.20120 -17.19113 -17.24171 0.0000 0.0000 -0.0109 *******
1529 0.00060 0.0 2165.5 -17.20113 -17.20113 -17.19084 -17.24206 0.0000 0.0000 -0.0106 *******
* Physical Quantities at step: 1530
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20105 Hartree a.u.
kinetic energy = 7.84307 Hartree a.u.
electrostatic energy = -22.94982 Hartree a.u.
esr = 0.11890 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40635 Hartree a.u.
n-l pseudopotential energy = 4.51207 Hartree a.u.
exchange-correlation energy = -4.20003 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.41 -12.21 -8.54 -6.49
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.119231E+01 0.573797E+00 0.567067E+00
H -0.310594E+00 -0.115605E+01 -0.129263E+01
O -0.363113E+00 -0.439820E+00 0.432779E+00
ATOMIC_VELOCITIES
H 0.784212E-03 -0.963400E-03 -0.439159E-03
H 0.264347E-03 -0.275199E-02 0.103340E-02
O -0.660577E-04 0.234064E-03 -0.374362E-04
Forces acting on atoms (au):
H -0.122168E-01 0.116298E-01 0.670920E-02
H -0.186821E-02 0.422010E-01 -0.596390E-02
O 0.131507E-01 -0.286645E-01 -0.409661E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1010.30 0.6062
2 185.90 0.0063
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1530 0.00062 0.0 2206.5 -17.20105 -17.20105 -17.19057 -17.24242 0.0000 0.0000 -0.0103 *******
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1531 0.00064 0.0 2243.5 -17.20098 -17.20098 -17.19032 -17.24279 0.0000 0.0000 -0.0100 *******
1532 0.00066 0.0 2276.3 -17.20090 -17.20090 -17.19009 -17.24318 0.0000 0.0000 -0.0097 *******
1533 0.00068 0.0 2304.6 -17.20083 -17.20083 -17.18989 -17.24357 0.0000 0.0000 -0.0094 *******
1534 0.00070 0.0 2328.0 -17.20076 -17.20076 -17.18971 -17.24398 0.0000 0.0000 -0.0090 *******
1535 0.00072 0.0 2346.4 -17.20070 -17.20070 -17.18955 -17.24440 0.0000 0.0000 -0.0087 *******
1536 0.00074 0.0 2359.5 -17.20064 -17.20064 -17.18943 -17.24483 0.0000 0.0000 -0.0084 *******
1537 0.00075 0.0 2367.3 -17.20058 -17.20058 -17.18933 -17.24527 0.0000 0.0000 -0.0080 *******
1538 0.00077 0.0 2369.6 -17.20052 -17.20052 -17.18927 -17.24572 0.0000 0.0000 -0.0077 *******
1539 0.00078 0.0 2366.5 -17.20048 -17.20048 -17.18923 -17.24618 0.0000 0.0000 -0.0074 *******
1540 0.00080 0.0 2357.8 -17.20043 -17.20043 -17.18923 -17.24665 0.0000 0.0000 -0.0071 *******
1541 0.00081 0.0 2343.7 -17.20039 -17.20039 -17.18926 -17.24713 0.0000 0.0000 -0.0067 *******
1542 0.00082 0.0 2324.3 -17.20036 -17.20036 -17.18932 -17.24762 0.0000 0.0000 -0.0064 *******
1543 0.00083 0.0 2299.8 -17.20033 -17.20033 -17.18941 -17.24811 0.0000 0.0000 -0.0061 *******
1544 0.00083 0.0 2270.3 -17.20031 -17.20031 -17.18952 -17.24860 0.0000 0.0000 -0.0058 *******
1545 0.00084 0.0 2236.1 -17.20029 -17.20029 -17.18967 -17.24910 0.0000 0.0000 -0.0055 *******
1546 0.00084 0.0 2197.5 -17.20028 -17.20028 -17.18984 -17.24961 0.0000 0.0000 -0.0051 *******
1547 0.00085 0.0 2154.9 -17.20028 -17.20028 -17.19004 -17.25012 0.0000 0.0000 -0.0048 *******
1548 0.00085 0.0 2108.5 -17.20028 -17.20028 -17.19027 -17.25062 0.0000 0.0000 -0.0046 *******
1549 0.00085 0.0 2058.7 -17.20029 -17.20029 -17.19051 -17.25113 0.0000 0.0000 -0.0043 *******
1550 0.00084 0.0 2006.0 -17.20031 -17.20031 -17.19078 -17.25164 0.0000 0.0000 -0.0040 *******
1551 0.00084 0.0 1950.7 -17.20033 -17.20033 -17.19106 -17.25215 0.0000 0.0000 -0.0037 *******
1552 0.00083 0.0 1893.2 -17.20036 -17.20036 -17.19136 -17.25265 0.0000 0.0000 -0.0035 *******
1553 0.00082 0.0 1833.9 -17.20039 -17.20039 -17.19168 -17.25315 0.0000 0.0000 -0.0032 *******
1554 0.00081 0.0 1773.1 -17.20043 -17.20043 -17.19201 -17.25364 0.0000 0.0000 -0.0030 *******
1555 0.00080 0.0 1711.4 -17.20047 -17.20047 -17.19234 -17.25413 0.0000 0.0000 -0.0027 *******
1556 0.00079 0.0 1648.9 -17.20052 -17.20052 -17.19269 -17.25462 0.0000 0.0000 -0.0025 *******
1557 0.00078 0.0 1586.1 -17.20057 -17.20057 -17.19304 -17.25509 0.0000 0.0000 -0.0023 *******
1558 0.00076 0.0 1523.3 -17.20063 -17.20063 -17.19339 -17.25556 0.0000 0.0000 -0.0021 *******
1559 0.00075 0.0 1460.8 -17.20069 -17.20069 -17.19375 -17.25602 0.0000 0.0000 -0.0019 *******
* Physical Quantities at step: 1560
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20075 Hartree a.u.
kinetic energy = 7.83392 Hartree a.u.
electrostatic energy = -22.94843 Hartree a.u.
esr = 0.11669 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.39966 Hartree a.u.
n-l pseudopotential energy = 4.51004 Hartree a.u.
exchange-correlation energy = -4.19662 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.40 -12.21 -8.53 -6.50
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.125663E+01 0.483117E+00 0.530359E+00
H -0.282884E+00 -0.138438E+01 -0.118050E+01
O -0.368911E+00 -0.419723E+00 0.428028E+00
ATOMIC_VELOCITIES
H 0.536336E-03 -0.900952E-03 -0.320108E-03
H 0.308655E-03 -0.191530E-02 0.128947E-02
O -0.532332E-04 0.177420E-03 -0.610682E-04
Forces acting on atoms (au):
H -0.116257E-01 0.133609E-01 0.595648E-02
H -0.284348E-02 0.423104E-01 -0.967262E-02
O 0.100288E-01 -0.304993E-01 0.279849E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 640.98 0.9063
2 116.79 0.0098
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1560 0.00073 0.0 1398.7 -17.20075 -17.20075 -17.19411 -17.25647 0.0000 0.0000 -0.0017 *******
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1561 0.00071 0.0 1337.5 -17.20082 -17.20082 -17.19447 -17.25691 0.0000 0.0000 -0.0016 *******
1562 0.00070 0.0 1277.3 -17.20089 -17.20089 -17.19482 -17.25734 0.0000 0.0000 -0.0014 *******
1563 0.00068 0.0 1218.2 -17.20096 -17.20096 -17.19517 -17.25775 0.0000 0.0000 -0.0013 *******
1564 0.00066 0.0 1160.5 -17.20103 -17.20103 -17.19552 -17.25816 0.0000 0.0000 -0.0011 *******
1565 0.00064 0.0 1104.3 -17.20111 -17.20111 -17.19586 -17.25856 0.0000 0.0000 -0.0010 *******
1566 0.00062 0.0 1049.7 -17.20118 -17.20118 -17.19620 -17.25894 0.0000 0.0000 -0.0009 *******
1567 0.00060 0.0 996.8 -17.20126 -17.20126 -17.19652 -17.25931 0.0000 0.0000 -0.0007 *******
1568 0.00058 0.0 945.6 -17.20133 -17.20133 -17.19684 -17.25967 0.0000 0.0000 -0.0006 *******
1569 0.00056 0.0 896.3 -17.20141 -17.20141 -17.19715 -17.26001 0.0000 0.0000 -0.0005 *******
1570 0.00054 0.0 848.8 -17.20148 -17.20148 -17.19745 -17.26035 0.0000 0.0000 -0.0004 *******
1571 0.00052 0.0 803.1 -17.20156 -17.20156 -17.19774 -17.26067 0.0000 0.0000 -0.0004 *******
1572 0.00050 0.0 759.4 -17.20163 -17.20163 -17.19803 -17.26098 0.0000 0.0000 -0.0003 *******
1573 0.00048 0.0 717.5 -17.20171 -17.20171 -17.19830 -17.26127 0.0000 0.0000 -0.0002 *******
1574 0.00046 0.0 677.5 -17.20178 -17.20178 -17.19856 -17.26156 0.0000 0.0000 -0.0001 *******
1575 0.00044 0.0 639.2 -17.20185 -17.20185 -17.19881 -17.26183 0.0000 0.0000 -0.0001 *******
1576 0.00042 0.0 602.8 -17.20192 -17.20192 -17.19905 -17.26209 0.0000 0.0000 0.0000 *******
1577 0.00040 0.0 568.1 -17.20198 -17.20198 -17.19928 -17.26234 0.0000 0.0000 0.0000 *******
1578 0.00038 0.0 535.1 -17.20205 -17.20205 -17.19951 -17.26258 0.0000 0.0000 0.0000 *******
1579 0.00036 0.0 503.7 -17.20211 -17.20211 -17.19972 -17.26281 0.0000 0.0000 0.0001 *******
1580 0.00035 0.0 473.9 -17.20217 -17.20217 -17.19992 -17.26303 0.0000 0.0000 0.0001 *******
1581 0.00033 0.0 445.7 -17.20223 -17.20223 -17.20011 -17.26323 0.0000 0.0000 0.0001 *******
1582 0.00031 0.0 418.9 -17.20228 -17.20228 -17.20029 -17.26343 0.0000 0.0000 0.0002 *******
1583 0.00030 0.0 393.6 -17.20234 -17.20234 -17.20047 -17.26362 0.0000 0.0000 0.0002 *******
1584 0.00028 0.0 369.6 -17.20239 -17.20239 -17.20064 -17.26380 0.0000 0.0000 0.0002 *******
1585 0.00027 0.0 346.9 -17.20244 -17.20244 -17.20080 -17.26397 0.0000 0.0000 0.0002 *******
1586 0.00026 0.0 325.5 -17.20249 -17.20249 -17.20095 -17.26413 0.0000 0.0000 0.0002 *******
1587 0.00024 0.0 305.2 -17.20254 -17.20254 -17.20109 -17.26429 0.0000 0.0000 0.0002 *******
1588 0.00023 0.0 286.1 -17.20258 -17.20258 -17.20122 -17.26443 0.0000 0.0000 0.0002 *******
1589 0.00022 0.0 268.1 -17.20263 -17.20263 -17.20135 -17.26457 0.0000 0.0000 0.0002 *******
* Physical Quantities at step: 1590
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20267 Hartree a.u.
kinetic energy = 7.84310 Hartree a.u.
electrostatic energy = -22.94462 Hartree a.u.
esr = 0.12169 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41448 Hartree a.u.
n-l pseudopotential energy = 4.51362 Hartree a.u.
exchange-correlation energy = -4.20029 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.27 -8.61 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.128665E+01 0.423474E+00 0.511705E+00
H -0.260037E+00 -0.149030E+01 -0.108663E+01
O -0.372242E+00 -0.409293E+00 0.423289E+00
ATOMIC_VELOCITIES
H 0.181288E-03 -0.438897E-03 -0.112525E-03
H 0.194205E-03 -0.620810E-03 0.730242E-03
O -0.236555E-04 0.667600E-04 -0.389153E-04
Forces acting on atoms (au):
H -0.429709E-02 0.860871E-02 0.310390E-02
H -0.259610E-02 0.152744E-01 -0.133686E-01
O 0.120319E-02 -0.730802E-02 0.126034E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 115.52 1.0934
2 20.05 0.0119
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1590 0.00021 0.0 251.1 -17.20267 -17.20267 -17.20147 -17.26470 0.0000 0.0000 0.0002 *******
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1591 0.00020 0.0 235.1 -17.20270 -17.20270 -17.20159 -17.26483 0.0000 0.0000 0.0002 *******
1592 0.00019 0.0 220.0 -17.20274 -17.20274 -17.20170 -17.26495 0.0000 0.0000 0.0002 *******
1593 0.00018 0.0 205.8 -17.20278 -17.20278 -17.20180 -17.26506 0.0000 0.0000 0.0002 *******
1594 0.00017 0.0 192.4 -17.20281 -17.20281 -17.20190 -17.26516 0.0000 0.0000 0.0001 *******
1595 0.00016 0.0 179.8 -17.20284 -17.20284 -17.20199 -17.26526 0.0000 0.0000 0.0001 *******
1596 0.00015 0.0 168.0 -17.20287 -17.20287 -17.20207 -17.26536 0.0000 0.0000 0.0001 *******
1597 0.00014 0.0 156.9 -17.20290 -17.20290 -17.20216 -17.26545 0.0000 0.0000 0.0001 *******
1598 0.00013 0.0 146.5 -17.20293 -17.20293 -17.20223 -17.26553 0.0000 0.0000 0.0001 *******
1599 0.00013 0.0 136.7 -17.20295 -17.20295 -17.20230 -17.26561 0.0000 0.0000 0.0000 *******
1600 0.00012 0.0 127.6 -17.20298 -17.20298 -17.20237 -17.26568 0.0000 0.0000 0.0000 *******
1601 0.00011 0.0 119.0 -17.20300 -17.20300 -17.20244 -17.26576 0.0000 0.0000 0.0000 *******
1602 0.00010 0.0 111.0 -17.20302 -17.20302 -17.20250 -17.26582 0.0000 0.0000 0.0000 *******
1603 0.00010 0.0 103.5 -17.20304 -17.20304 -17.20255 -17.26589 0.0000 0.0000 -0.0001 *******
1604 0.00009 0.0 96.5 -17.20306 -17.20306 -17.20261 -17.26594 0.0000 0.0000 -0.0001 *******
1605 0.00009 0.0 89.9 -17.20308 -17.20308 -17.20266 -17.26600 0.0000 0.0000 -0.0001 *******
1606 0.00008 0.0 83.8 -17.20310 -17.20310 -17.20270 -17.26605 0.0000 0.0000 -0.0002 *******
1607 0.00008 0.0 78.1 -17.20312 -17.20312 -17.20275 -17.26610 0.0000 0.0000 -0.0002 *******
1608 0.00007 0.0 72.8 -17.20313 -17.20313 -17.20279 -17.26615 0.0000 0.0000 -0.0002 *******
1609 0.00007 0.0 67.8 -17.20315 -17.20315 -17.20283 -17.26619 0.0000 0.0000 -0.0003 *******
1610 0.00006 0.0 63.2 -17.20316 -17.20316 -17.20286 -17.26623 0.0000 0.0000 -0.0003 *******
1611 0.00006 0.0 58.9 -17.20318 -17.20318 -17.20290 -17.26627 0.0000 0.0000 -0.0004 *******
1612 0.00006 0.0 55.0 -17.20319 -17.20319 -17.20293 -17.26631 0.0000 0.0000 -0.0004 *******
1613 0.00005 0.0 51.3 -17.20320 -17.20320 -17.20296 -17.26634 0.0000 0.0000 -0.0004 *******
1614 0.00005 0.0 47.8 -17.20321 -17.20321 -17.20299 -17.26637 0.0000 0.0000 -0.0005 *******
1615 0.00005 0.0 44.6 -17.20322 -17.20322 -17.20301 -17.26640 0.0000 0.0000 -0.0005 *******
1616 0.00004 0.0 41.7 -17.20324 -17.20324 -17.20304 -17.26643 0.0000 0.0000 -0.0006 *******
1617 0.00004 0.0 38.9 -17.20325 -17.20325 -17.20306 -17.26646 0.0000 0.0000 -0.0006 *******
1618 0.00004 0.0 36.4 -17.20325 -17.20325 -17.20308 -17.26648 0.0000 0.0000 -0.0006 *******
1619 0.00004 0.0 34.0 -17.20326 -17.20326 -17.20310 -17.26651 0.0000 0.0000 -0.0007 *******
* Physical Quantities at step: 1620
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20327 Hartree a.u.
kinetic energy = 7.85395 Hartree a.u.
electrostatic energy = -22.94611 Hartree a.u.
esr = 0.12434 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42258 Hartree a.u.
n-l pseudopotential energy = 4.51574 Hartree a.u.
exchange-correlation energy = -4.20427 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.25 -8.62 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.129722E+01 0.397910E+00 0.506727E+00
H -0.247189E+00 -0.152609E+01 -0.104779E+01
O -0.373717E+00 -0.405427E+00 0.421156E+00
ATOMIC_VELOCITIES
H 0.782209E-04 -0.163278E-03 -0.118115E-04
H 0.969612E-04 -0.265381E-03 0.190461E-03
O -0.110362E-04 0.270050E-04 -0.112547E-04
Forces acting on atoms (au):
H -0.123488E-02 0.424933E-02 0.119844E-02
H -0.194607E-02 0.393559E-02 -0.740107E-02
O 0.557988E-03 -0.226429E-02 0.372237E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 14.41 1.1673
2 3.00 0.0128
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1620 0.00003 0.0 31.8 -17.20327 -17.20327 -17.20312 -17.26653 0.0000 0.0000 -0.0007 *******
writing restart file: .//cp_91.save
restart file written in 0.819 sec.
1621 0.00003 0.0 29.8 -17.20328 -17.20328 -17.20314 -17.26655 0.0000 0.0000 -0.0008 *******
1622 0.00003 0.0 27.9 -17.20329 -17.20329 -17.20316 -17.26657 0.0000 0.0000 -0.0008 *******
1623 0.00003 0.0 26.2 -17.20330 -17.20330 -17.20317 -17.26659 0.0000 0.0000 -0.0009 *******
1624 0.00003 0.0 24.5 -17.20330 -17.20330 -17.20319 -17.26660 0.0000 0.0000 -0.0009 *******
1625 0.00003 0.0 23.0 -17.20331 -17.20331 -17.20320 -17.26662 0.0000 0.0000 -0.0009 *******
1626 0.00002 0.0 21.6 -17.20332 -17.20332 -17.20321 -17.26663 0.0000 0.0000 -0.0010 *******
1627 0.00002 0.0 20.3 -17.20332 -17.20332 -17.20322 -17.26665 0.0000 0.0000 -0.0010 *******
1628 0.00002 0.0 19.1 -17.20333 -17.20333 -17.20324 -17.26666 0.0000 0.0000 -0.0011 *******
1629 0.00002 0.0 18.0 -17.20333 -17.20333 -17.20325 -17.26667 0.0000 0.0000 -0.0011 *******
1630 0.00002 0.0 16.9 -17.20334 -17.20334 -17.20326 -17.26669 0.0000 0.0000 -0.0012 *******
1631 0.00002 0.0 15.9 -17.20334 -17.20334 -17.20327 -17.26670 0.0000 0.0000 -0.0012 *******
1632 0.00002 0.0 15.0 -17.20335 -17.20335 -17.20328 -17.26671 0.0000 0.0000 -0.0013 *******
1633 0.00002 0.0 14.2 -17.20335 -17.20335 -17.20328 -17.26672 0.0000 0.0000 -0.0013 *******
1634 0.00001 0.0 13.3 -17.20335 -17.20335 -17.20329 -17.26673 0.0000 0.0000 -0.0014 *******
1635 0.00001 0.0 12.6 -17.20336 -17.20336 -17.20330 -17.26673 0.0000 0.0000 -0.0014 *******
1636 0.00001 0.0 11.9 -17.20336 -17.20336 -17.20331 -17.26674 0.0000 0.0000 -0.0014 *******
1637 0.00001 0.0 11.2 -17.20337 -17.20337 -17.20331 -17.26675 0.0000 0.0000 -0.0015 *******
1638 0.00001 0.0 10.5 -17.20337 -17.20337 -17.20332 -17.26676 0.0000 0.0000 -0.0015 *******
1639 0.00001 0.0 9.9 -17.20337 -17.20337 -17.20332 -17.26677 0.0000 0.0000 -0.0016 *******
1640 0.00001 0.0 9.4 -17.20337 -17.20337 -17.20333 -17.26677 0.0000 0.0000 -0.0016 *******
1641 0.00001 0.0 8.8 -17.20338 -17.20338 -17.20334 -17.26678 0.0000 0.0000 -0.0017 *******
1642 0.00001 0.0 8.3 -17.20338 -17.20338 -17.20334 -17.26678 0.0000 0.0000 -0.0017 *******
1643 0.00001 0.0 7.8 -17.20338 -17.20338 -17.20335 -17.26679 0.0000 0.0000 -0.0018 *******
1644 0.00001 0.0 7.4 -17.20338 -17.20338 -17.20335 -17.26680 0.0000 0.0000 -0.0018 *******
1645 0.00001 0.0 6.9 -17.20339 -17.20339 -17.20335 -17.26680 0.0000 0.0000 -0.0019 *******
1646 0.00001 0.0 6.5 -17.20339 -17.20339 -17.20336 -17.26681 0.0000 0.0000 -0.0019 *******
1647 0.00001 0.0 6.1 -17.20339 -17.20339 -17.20336 -17.26681 0.0000 0.0000 -0.0020 *******
1648 0.00001 0.0 5.8 -17.20339 -17.20339 -17.20337 -17.26681 0.0000 0.0000 -0.0020 *******
1649 0.00001 0.0 5.4 -17.20339 -17.20339 -17.20337 -17.26682 0.0000 0.0000 -0.0021 *******
* Physical Quantities at step: 1650
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20340 Hartree a.u.
kinetic energy = 7.85169 Hartree a.u.
electrostatic energy = -22.94706 Hartree a.u.
esr = 0.12272 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41875 Hartree a.u.
n-l pseudopotential energy = 4.51403 Hartree a.u.
exchange-correlation energy = -4.20330 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.22 -8.61 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130245E+01 0.389340E+00 0.507875E+00
H -0.241775E+00 -0.154373E+01 -0.104008E+01
O -0.374388E+00 -0.403776E+00 0.420598E+00
ATOMIC_VELOCITIES
H 0.393560E-04 -0.462953E-04 0.306616E-04
H 0.275126E-04 -0.130405E-03 0.363322E-04
O -0.421263E-05 0.111319E-04 -0.422052E-05
Forces acting on atoms (au):
H -0.937326E-03 0.163285E-02 0.214949E-03
H -0.128783E-02 0.318846E-02 -0.626401E-03
O 0.172459E-02 -0.299531E-02 -0.260028E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.29 1.1973
2 0.49 0.0132
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1650 0.00001 0.0 5.1 -17.20340 -17.20340 -17.20337 -17.26682 0.0000 0.0000 -0.0021 *******
writing restart file: .//cp_91.save
restart file written in 0.798 sec.
1651 0.00001 0.0 4.8 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0021 *******
1652 0.00001 0.0 4.5 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0022 *******
1653 0.00001 0.0 4.2 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0022 *******
1654 0.00000 0.0 3.9 -17.20340 -17.20340 -17.20338 -17.26684 0.0000 0.0000 -0.0023 *******
1655 0.00000 0.0 3.7 -17.20340 -17.20340 -17.20339 -17.26684 0.0000 0.0000 -0.0023 *******
1656 0.00000 0.0 3.5 -17.20340 -17.20340 -17.20339 -17.26684 0.0000 0.0000 -0.0024 *******
1657 0.00000 0.0 3.3 -17.20341 -17.20341 -17.20339 -17.26684 0.0000 0.0000 -0.0024 *******
1658 0.00000 0.0 3.1 -17.20341 -17.20341 -17.20339 -17.26685 0.0000 0.0000 -0.0025 *******
1659 0.00000 0.0 2.9 -17.20341 -17.20341 -17.20339 -17.26685 0.0000 0.0000 -0.0025 *******
1660 0.00000 0.0 2.7 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0026 *******
1661 0.00000 0.0 2.5 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0026 *******
1662 0.00000 0.0 2.4 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0027 *******
1663 0.00000 0.0 2.3 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0027 *******
1664 0.00000 0.0 2.1 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0028 *******
1665 0.00000 0.0 2.0 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0028 *******
1666 0.00000 0.0 1.9 -17.20341 -17.20341 -17.20341 -17.26686 0.0000 0.0000 -0.0029 *******
1667 0.00000 0.0 1.8 -17.20342 -17.20342 -17.20341 -17.26686 0.0000 0.0000 -0.0029 *******
1668 0.00000 0.0 1.8 -17.20342 -17.20342 -17.20341 -17.26686 0.0000 0.0000 -0.0030 *******
1669 0.00000 0.0 1.7 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0030 *******
1670 0.00000 0.0 1.6 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0030 *******
1671 0.00000 0.0 1.6 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0031 *******
1672 0.00000 0.0 1.5 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0031 *******
1673 0.00000 0.0 1.5 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0032 *******
1674 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0032 *******
1675 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0033 *******
1676 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0033 *******
1677 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26687 0.0000 0.0000 -0.0034 *******
1678 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0034 *******
1679 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0035 *******
* Physical Quantities at step: 1680
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20342 Hartree a.u.
kinetic energy = 7.84902 Hartree a.u.
electrostatic energy = -22.94640 Hartree a.u.
esr = 0.12219 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41721 Hartree a.u.
n-l pseudopotential energy = 4.51350 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.23 -8.61 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130436E+01 0.387248E+00 0.511397E+00
H -0.241396E+00 -0.155056E+01 -0.103630E+01
O -0.374532E+00 -0.403214E+00 0.420138E+00
ATOMIC_VELOCITIES
H 0.446333E-05 -0.790448E-05 0.445595E-04
H -0.140564E-04 -0.335807E-04 0.506152E-04
O 0.604348E-06 0.261351E-05 -0.599588E-05
Forces acting on atoms (au):
H -0.632700E-03 0.542367E-03 -0.207948E-03
H -0.462939E-03 0.143004E-02 -0.225864E-03
O 0.880307E-03 -0.359255E-03 -0.377225E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.58 1.2071
2 0.13 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1680 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0035 *******
writing restart file: .//cp_91.save
restart file written in 0.789 sec.
1681 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0036 *******
1682 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0036 *******
1683 0.00000 0.0 1.2 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0037 *******
1684 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0037 *******
1685 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0038 *******
1686 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0038 *******
1687 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0039 *******
1688 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0039 *******
1689 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0040 *******
1690 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0040 *******
in while: event_index 7
========================================
EMPLOY RULES:
CURRENT_NFI= 1691
event_index= 7
event_step== 1691
========================================
RULE EVENT: tempw 500.000000000000
in while after: event_index 8
1691 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 *******
1692 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 *******
1693 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 *******
1694 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0042 *******
1695 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0042 *******
1696 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0043 *******
1697 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0043 *******
1698 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0044 *******
1699 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0044 *******
1700 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0045 *******
1701 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0045 *******
1702 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0046 *******
1703 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0046 *******
1704 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0047 *******
1705 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0047 *******
1706 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0048 *******
1707 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0048 *******
1708 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0049 *******
1709 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0049 *******
* Physical Quantities at step: 1710
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20343 Hartree a.u.
kinetic energy = 7.85029 Hartree a.u.
electrostatic energy = -22.94633 Hartree a.u.
esr = 0.12289 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41889 Hartree a.u.
n-l pseudopotential energy = 4.51439 Hartree a.u.
exchange-correlation energy = -4.20290 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.25 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130380E+01 0.387196E+00 0.515565E+00
H -0.243467E+00 -0.155237E+01 -0.103232E+01
O -0.374366E+00 -0.403097E+00 0.419625E+00
ATOMIC_VELOCITIES
H -0.127867E-04 0.513932E-05 0.469768E-04
H -0.281137E-04 -0.178030E-04 0.293915E-04
O 0.257667E-05 0.797796E-06 -0.481109E-05
Forces acting on atoms (au):
H 0.930957E-05 0.192236E-03 -0.468991E-03
H 0.173525E-03 -0.310453E-05 -0.111856E-02
O -0.326352E-03 0.658697E-03 0.103845E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.42 1.2082
2 0.09 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1710 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0050 *******
writing restart file: .//cp_91.save
restart file written in 0.800 sec.
1711 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0050 *******
1712 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0051 *******
1713 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0051 *******
1714 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 *******
1715 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 *******
1716 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 *******
1717 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0053 *******
1718 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0053 *******
1719 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0054 *******
1720 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0054 *******
1721 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0055 *******
1722 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0055 *******
1723 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0056 *******
1724 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0056 *******
1725 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0057 *******
1726 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0057 *******
1727 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0058 *******
1728 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0058 *******
1729 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0059 *******
1730 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0059 *******
1731 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0060 *******
1732 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0060 *******
1733 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0061 *******
1734 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0061 *******
1735 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0062 *******
1736 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0062 *******
1737 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0063 *******
1738 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0063 *******
1739 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 *******
* Physical Quantities at step: 1740
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20343 Hartree a.u.
kinetic energy = 7.85098 Hartree a.u.
electrostatic energy = -22.94688 Hartree a.u.
esr = 0.12301 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41912 Hartree a.u.
n-l pseudopotential energy = 4.51480 Hartree a.u.
exchange-correlation energy = -4.20321 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.26 -8.59 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130271E+01 0.388006E+00 0.519688E+00
H -0.245953E+00 -0.155444E+01 -0.103130E+01
O -0.374141E+00 -0.403017E+00 0.419301E+00
ATOMIC_VELOCITIES
H -0.911637E-05 0.117858E-04 0.436234E-04
H -0.251410E-04 -0.254191E-04 -0.163474E-05
O 0.215817E-05 0.858879E-06 -0.264523E-05
Forces acting on atoms (au):
H 0.291020E-03 -0.790506E-04 -0.707684E-03
H 0.477463E-03 0.393848E-03 -0.298055E-03
O -0.599252E-03 -0.270363E-03 -0.554953E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.33 1.2078
2 0.04 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1740 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 *******
writing restart file: .//cp_91.save
restart file written in 0.780 sec.
1741 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 *******
1742 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0065 *******
1743 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0065 *******
1744 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0066 *******
1745 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0066 *******
1746 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0067 *******
1747 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0067 *******
1748 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0068 *******
1749 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0068 *******
1750 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0069 *******
1751 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0069 *******
1752 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0070 *******
1753 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0070 *******
1754 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0071 *******
1755 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0071 *******
1756 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0072 *******
1757 0.00000 0.0 0.5 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0072 *******
1758 0.00000 0.0 0.5 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0073 *******
1759 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0073 *******
1760 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0074 *******
1761 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0074 *******
1762 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 *******
1763 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 *******
1764 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 *******
1765 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0076 *******
1766 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0076 *******
1767 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0077 *******
1768 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0077 *******
1769 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0078 *******
* Physical Quantities at step: 1770
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20344 Hartree a.u.
kinetic energy = 7.85025 Hartree a.u.
electrostatic energy = -22.94705 Hartree a.u.
esr = 0.12276 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41842 Hartree a.u.
n-l pseudopotential energy = 4.51476 Hartree a.u.
exchange-correlation energy = -4.20298 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.26 -8.58 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130224E+01 0.389014E+00 0.523202E+00
H -0.247694E+00 -0.155608E+01 -0.103145E+01
O -0.374001E+00 -0.402977E+00 0.419089E+00
ATOMIC_VELOCITIES
H -0.240731E-05 0.849947E-05 0.332316E-04
H -0.119682E-04 -0.751728E-05 0.267936E-05
O 0.905636E-06 -0.618767E-07 -0.226234E-05
Forces acting on atoms (au):
H 0.109462E-03 -0.309989E-03 -0.797281E-03
H 0.551058E-03 0.631305E-03 0.189741E-03
O -0.475089E-03 -0.157065E-03 -0.985475E-06
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.13 1.2071
2 0.02 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1770 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0078 *******
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restart file written in 0.780 sec.
1771 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0079 *******
1772 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0079 *******
1773 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0080 *******
1774 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0080 *******
1775 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0081 *******
1776 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0081 *******
1777 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0082 *******
1778 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0082 *******
1779 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0083 *******
1780 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0083 *******
1781 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0084 *******
1782 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0084 *******
1783 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0085 *******
1784 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0085 *******
1785 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0086 *******
1786 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0086 *******
1787 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 *******
1788 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 *******
1789 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 *******
1790 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0088 *******
1791 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0088 *******
1792 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0089 *******
1793 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0089 *******
1794 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0090 *******
1795 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0090 *******
1796 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0091 *******
1797 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0091 *******
1798 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0092 *******
1799 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0092 *******
* Physical Quantities at step: 1800
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20344 Hartree a.u.
kinetic energy = 7.85032 Hartree a.u.
electrostatic energy = -22.94688 Hartree a.u.
esr = 0.12294 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41882 Hartree a.u.
n-l pseudopotential energy = 4.51498 Hartree a.u.
exchange-correlation energy = -4.20304 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.27 -8.58 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130208E+01 0.389199E+00 0.525493E+00
H -0.247806E+00 -0.155578E+01 -0.103085E+01
O -0.373984E+00 -0.403008E+00 0.418907E+00
ATOMIC_VELOCITIES
H -0.159370E-05 -0.557065E-05 0.171132E-04
H 0.111664E-04 0.114247E-04 0.652976E-05
O -0.603066E-06 -0.368799E-06 -0.148947E-05
Forces acting on atoms (au):
H 0.308856E-04 -0.226821E-03 -0.645246E-03
H 0.367299E-03 0.105694E-04 -0.311661E-03
O -0.645138E-03 0.538636E-03 0.932783E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.06 1.2058
2 0.01 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1800 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0093 *******
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restart file written in 0.791 sec.
1801 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0093 *******
1802 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0094 *******
1803 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0094 *******
1804 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0095 *******
1805 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0095 *******
1806 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0096 *******
1807 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0096 *******
1808 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0097 *******
1809 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0097 *******
1810 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0098 *******
1811 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0098 *******
1812 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 *******
1813 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 *******
1814 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 *******
1815 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0100 *******
1816 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0100 *******
1817 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0101 *******
1818 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0101 *******
1819 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0102 *******
1820 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0102 *******
1821 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0103 *******
1822 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0103 *******
1823 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0104 *******
1824 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0104 *******
1825 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0105 *******
1826 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0105 *******
1827 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0106 *******
1828 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0106 *******
1829 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0107 *******
* Physical Quantities at step: 1830
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20343 Hartree a.u.
kinetic energy = 7.85101 Hartree a.u.
electrostatic energy = -22.94688 Hartree a.u.
esr = 0.12314 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41939 Hartree a.u.
n-l pseudopotential energy = 4.51511 Hartree a.u.
exchange-correlation energy = -4.20328 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.27 -8.59 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130210E+01 0.387967E+00 0.526280E+00
H -0.245426E+00 -0.155457E+01 -0.103105E+01
O -0.374136E+00 -0.403007E+00 0.418869E+00
ATOMIC_VELOCITIES
H 0.401237E-05 -0.213084E-04 0.911359E-06
H 0.427840E-04 0.140452E-04 -0.130001E-04
O -0.294810E-05 0.457575E-06 0.761573E-06
Forces acting on atoms (au):
H 0.113365E-03 0.136563E-03 -0.310665E-03
H -0.179143E-03 -0.240781E-03 -0.209949E-03
O -0.611628E-03 0.125436E-03 0.444562E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.26 1.2047
2 0.03 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1830 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0107 *******
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restart file written in 0.780 sec.
1831 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0108 *******
1832 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0108 *******
1833 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0109 *******
1834 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0109 *******
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1837 0.00000 0.0 0.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0110 *******
1838 0.00000 0.0 0.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0111 *******
1839 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0111 *******
1840 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0112 *******
1841 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0112 *******
1842 0.00000 0.0 1.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0113 *******
1843 0.00000 0.0 1.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0113 *******
1844 0.00000 0.0 1.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0114 *******
1845 0.00000 0.0 1.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0114 *******
1846 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0115 *******
1847 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0115 *******
1848 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0116 *******
1849 0.00000 0.0 1.3 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0116 *******
1850 0.00000 0.0 1.3 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0117 *******
1851 0.00000 0.0 1.4 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0117 *******
1852 0.00000 0.0 1.4 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0118 *******
1853 0.00000 0.0 1.5 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0118 *******
1854 0.00000 0.0 1.5 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0119 *******
1855 0.00000 0.0 1.6 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0119 *******
1856 0.00000 0.0 1.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0120 *******
1857 0.00000 0.0 1.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0120 *******
1858 0.00000 0.0 1.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 *******
1859 0.00000 0.0 1.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 *******
* Physical Quantities at step: 1860
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20344 Hartree a.u.
kinetic energy = 7.85081 Hartree a.u.
electrostatic energy = -22.94686 Hartree a.u.
esr = 0.12286 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41887 Hartree a.u.
n-l pseudopotential energy = 4.51459 Hartree a.u.
exchange-correlation energy = -4.20311 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.25 -8.60 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130308E+01 0.385470E+00 0.525843E+00
H -0.239990E+00 -0.155297E+01 -0.103298E+01
O -0.374540E+00 -0.402950E+00 0.419019E+00
ATOMIC_VELOCITIES
H 0.181452E-04 -0.339513E-04 -0.902362E-05
H 0.783338E-04 0.251913E-04 -0.264990E-04
O -0.607804E-05 0.551868E-06 0.223788E-05
Forces acting on atoms (au):
H -0.178322E-03 0.498344E-03 0.110666E-03
H -0.105720E-02 -0.102693E-03 0.541839E-03
O 0.314561E-03 -0.459890E-03 -0.682065E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.87 1.2045
2 0.13 0.0133
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1860 0.00000 0.0 1.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 *******
writing restart file: .//cp_91.save
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1861 0.00000 0.0 1.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0122 *******
1862 0.00000 0.0 2.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0122 *******
1863 0.00000 0.0 2.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0123 *******
1864 0.00000 0.0 2.1 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0123 *******
1865 0.00000 0.0 2.2 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0124 *******
1866 0.00000 0.0 2.2 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0124 *******
1867 0.00000 0.0 2.3 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0125 *******
1868 0.00000 0.0 2.4 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0125 *******
1869 0.00000 0.0 2.4 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0126 *******
1870 0.00000 0.0 2.5 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0126 *******
1871 0.00000 0.0 2.6 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0127 *******
1872 0.00000 0.0 2.6 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0127 *******
1873 0.00000 0.0 2.7 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0128 *******
1874 0.00000 0.0 2.8 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0128 *******
1875 0.00000 0.0 2.9 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0129 *******
1876 0.00000 0.0 2.9 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0129 *******
1877 0.00000 0.0 3.0 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0130 *******
1878 0.00000 0.0 3.1 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0130 *******
1879 0.00000 0.0 3.2 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0131 *******
1880 0.00000 0.0 3.3 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0131 *******
1881 0.00000 0.0 3.3 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0132 *******
1882 0.00000 0.0 3.4 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0132 *******
1883 0.00000 0.0 3.5 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0132 *******
1884 0.00000 0.0 3.6 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0133 *******
1885 0.00000 0.0 3.7 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0133 *******
1886 0.00000 0.0 3.8 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0134 *******
1887 0.00000 0.0 3.8 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0134 *******
1888 0.00000 0.0 3.9 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0135 *******
1889 0.00000 0.0 4.0 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0135 *******
* Physical Quantities at step: 1890
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20343 Hartree a.u.
kinetic energy = 7.85024 Hartree a.u.
electrostatic energy = -22.94641 Hartree a.u.
esr = 0.12257 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41833 Hartree a.u.
n-l pseudopotential energy = 4.51385 Hartree a.u.
exchange-correlation energy = -4.20277 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.23 -8.62 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130513E+01 0.381798E+00 0.525117E+00
H -0.231272E+00 -0.154943E+01 -0.103531E+01
O -0.375218E+00 -0.402942E+00 0.419211E+00
ATOMIC_VELOCITIES
H 0.245144E-04 -0.482525E-04 -0.304597E-05
H 0.115871E-03 0.549790E-04 -0.252185E-04
O -0.884411E-05 -0.423765E-06 0.178062E-05
Forces acting on atoms (au):
H -0.743419E-03 0.887366E-03 0.514183E-03
H -0.216414E-02 -0.713103E-03 0.591172E-03
O 0.154837E-02 -0.203783E-04 -0.684442E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.94 1.2037
2 0.25 0.0134
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1890 0.00000 0.0 4.1 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0136 *******
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1891 0.00000 0.0 4.2 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0136 *******
1892 0.00000 0.0 4.3 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0137 *******
1893 0.00000 0.0 4.4 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0137 *******
1894 0.00000 0.0 4.5 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0138 *******
1895 0.00000 0.0 4.6 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0138 *******
1896 0.00000 0.0 4.7 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0139 *******
1897 0.00000 0.0 4.8 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0139 *******
1898 0.00000 0.0 4.9 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0140 *******
1899 0.00000 0.0 5.0 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0140 *******
1900 0.00000 0.0 5.2 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0141 *******
1901 0.00000 0.0 5.3 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0141 *******
1902 0.00000 0.0 5.4 -17.20342 -17.20342 -17.20340 -17.30925 0.0000 0.0000 -0.0142 *******
1903 0.00000 0.0 5.5 -17.20342 -17.20342 -17.20340 -17.30925 0.0000 0.0000 -0.0142 *******
1904 0.00000 0.0 5.6 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0142 *******
1905 0.00000 0.0 5.8 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0143 *******
1906 0.00000 0.0 5.9 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0143 *******
1907 0.00000 0.0 6.0 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0144 *******
1908 0.00000 0.0 6.2 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0144 *******
1909 0.00000 0.0 6.3 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0145 *******
1910 0.00000 0.0 6.4 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0145 *******
1911 0.00000 0.0 6.6 -17.20342 -17.20342 -17.20339 -17.30926 0.0000 0.0000 -0.0146 *******
1912 0.00000 0.0 6.7 -17.20342 -17.20342 -17.20338 -17.30926 0.0000 0.0000 -0.0146 *******
1913 0.00000 0.0 6.9 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0147 *******
1914 0.00000 0.0 7.1 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0147 *******
1915 0.00000 0.0 7.2 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0148 *******
1916 0.00000 0.0 7.4 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0148 *******
1917 0.00000 0.0 7.6 -17.20341 -17.20341 -17.20337 -17.30926 0.0000 0.0000 -0.0149 *******
1918 0.00000 0.0 7.8 -17.20341 -17.20341 -17.20337 -17.30926 0.0000 0.0000 -0.0149 *******
1919 0.00000 0.0 8.0 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 *******
* Physical Quantities at step: 1920
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20341 Hartree a.u.
kinetic energy = 7.85053 Hartree a.u.
electrostatic energy = -22.94583 Hartree a.u.
esr = 0.12261 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41867 Hartree a.u.
n-l pseudopotential energy = 4.51331 Hartree a.u.
exchange-correlation energy = -4.20275 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.20 -8.64 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130697E+01 0.376775E+00 0.526519E+00
H -0.218965E+00 -0.154319E+01 -0.103824E+01
O -0.376109E+00 -0.403018E+00 0.419308E+00
ATOMIC_VELOCITIES
H 0.143619E-04 -0.622392E-04 0.451198E-04
H 0.159204E-03 0.821596E-04 -0.469272E-04
O -0.109344E-04 -0.125496E-05 0.113866E-06
Forces acting on atoms (au):
H -0.813192E-03 0.152095E-02 0.536984E-03
H -0.350470E-02 -0.178448E-02 0.414950E-03
O 0.222622E-02 0.522505E-04 -0.746324E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.91 1.1996
2 0.37 0.0135
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1920 0.00000 0.0 8.2 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 *******
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1921 0.00000 0.0 8.4 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 *******
1922 0.00000 0.0 8.6 -17.20341 -17.20341 -17.20336 -17.30927 0.0000 0.0000 -0.0151 *******
1923 0.00000 0.0 8.9 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0151 *******
1924 0.00000 0.0 9.1 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0152 *******
1925 0.00000 0.0 9.4 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0152 *******
1926 0.00000 0.0 9.7 -17.20340 -17.20340 -17.20336 -17.30928 0.0000 0.0000 -0.0153 *******
1927 0.00000 0.0 9.9 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0153 *******
1928 0.00000 0.0 10.3 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0154 *******
1929 0.00000 0.0 10.6 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0154 *******
1930 0.00000 0.0 10.9 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0155 *******
1931 0.00000 0.0 11.3 -17.20340 -17.20340 -17.20334 -17.30928 0.0000 0.0000 -0.0155 *******
1932 0.00000 0.0 11.6 -17.20339 -17.20339 -17.20334 -17.30929 0.0000 0.0000 -0.0156 *******
1933 0.00000 0.0 12.0 -17.20339 -17.20339 -17.20334 -17.30929 0.0000 0.0000 -0.0156 *******
1934 0.00000 0.0 12.5 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0157 *******
1935 0.00000 0.0 12.9 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0157 *******
1936 0.00000 0.0 13.4 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0158 *******
1937 0.00000 0.0 13.9 -17.20339 -17.20339 -17.20332 -17.30930 0.0000 0.0000 -0.0158 *******
1938 0.00000 0.0 14.4 -17.20339 -17.20339 -17.20332 -17.30930 0.0000 0.0000 -0.0158 *******
1939 0.00000 0.0 15.0 -17.20338 -17.20338 -17.20331 -17.30930 0.0000 0.0000 -0.0159 *******
1940 0.00000 0.0 15.6 -17.20338 -17.20338 -17.20331 -17.30930 0.0000 0.0000 -0.0159 *******
1941 0.00000 0.0 16.2 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0160 *******
1942 0.00000 0.0 16.9 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0160 *******
1943 0.00000 0.0 17.6 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0161 *******
1944 0.00000 0.0 18.4 -17.20338 -17.20338 -17.20329 -17.30932 0.0000 0.0000 -0.0161 *******
1945 0.00001 0.0 19.2 -17.20338 -17.20338 -17.20328 -17.30932 0.0000 0.0000 -0.0162 *******
1946 0.00001 0.0 20.1 -17.20337 -17.20337 -17.20328 -17.30932 0.0000 0.0000 -0.0162 *******
1947 0.00001 0.0 21.0 -17.20337 -17.20337 -17.20327 -17.30932 0.0000 0.0000 -0.0163 *******
1948 0.00001 0.0 22.0 -17.20337 -17.20337 -17.20327 -17.30933 0.0000 0.0000 -0.0163 *******
1949 0.00001 0.0 23.1 -17.20337 -17.20337 -17.20326 -17.30933 0.0000 0.0000 -0.0164 *******
* Physical Quantities at step: 1950
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85067 Hartree a.u.
electrostatic energy = -22.94568 Hartree a.u.
esr = 0.12239 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41834 Hartree a.u.
n-l pseudopotential energy = 4.51263 Hartree a.u.
exchange-correlation energy = -4.20264 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.18 -8.67 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130758E+01 0.371076E+00 0.536498E+00
H -0.202094E+00 -0.153437E+01 -0.104500E+01
O -0.377210E+00 -0.403215E+00 0.419105E+00
ATOMIC_VELOCITIES
H -0.143375E-05 -0.606000E-04 0.205516E-03
H 0.220951E-03 0.121521E-03 -0.108740E-03
O -0.138293E-04 -0.383794E-05 -0.609674E-05
Forces acting on atoms (au):
H -0.495679E-03 0.201862E-02 -0.910428E-03
H -0.513636E-02 -0.228635E-02 0.164390E-02
O 0.308962E-02 -0.111034E-02 -0.211526E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 11.73 1.1875
2 0.75 0.0135
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1950 0.00001 0.0 24.2 -17.20337 -17.20337 -17.20325 -17.30933 0.0000 0.0000 -0.0164 *******
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1951 0.00001 0.0 25.4 -17.20337 -17.20337 -17.20324 -17.30934 0.0000 0.0000 -0.0164 *******
1952 0.00001 0.0 26.7 -17.20336 -17.20336 -17.20324 -17.30934 0.0000 0.0000 -0.0165 *******
1953 0.00001 0.0 28.1 -17.20336 -17.20336 -17.20323 -17.30935 0.0000 0.0000 -0.0165 *******
1954 0.00001 0.0 29.5 -17.20336 -17.20336 -17.20322 -17.30935 0.0000 0.0000 -0.0166 *******
1955 0.00001 0.0 31.1 -17.20336 -17.20336 -17.20321 -17.30936 0.0000 0.0000 -0.0166 *******
1956 0.00001 0.0 32.8 -17.20336 -17.20336 -17.20320 -17.30936 0.0000 0.0000 -0.0167 *******
1957 0.00001 0.0 34.6 -17.20335 -17.20335 -17.20319 -17.30936 0.0000 0.0000 -0.0167 *******
1958 0.00001 0.0 36.5 -17.20335 -17.20335 -17.20318 -17.30937 0.0000 0.0000 -0.0168 *******
1959 0.00001 0.0 38.6 -17.20335 -17.20335 -17.20316 -17.30938 0.0000 0.0000 -0.0168 *******
1960 0.00001 0.0 40.8 -17.20335 -17.20335 -17.20315 -17.30938 0.0000 0.0000 -0.0169 *******
1961 0.00001 0.0 43.1 -17.20334 -17.20334 -17.20314 -17.30939 0.0000 0.0000 -0.0169 *******
1962 0.00001 0.0 45.6 -17.20334 -17.20334 -17.20312 -17.30939 0.0000 0.0000 -0.0169 *******
1963 0.00001 0.0 48.3 -17.20334 -17.20334 -17.20311 -17.30940 0.0000 0.0000 -0.0170 *******
1964 0.00001 0.0 51.2 -17.20333 -17.20333 -17.20309 -17.30941 0.0000 0.0000 -0.0170 *******
1965 0.00001 0.0 54.3 -17.20333 -17.20333 -17.20307 -17.30941 0.0000 0.0000 -0.0171 *******
1966 0.00001 0.0 57.6 -17.20333 -17.20333 -17.20306 -17.30942 0.0000 0.0000 -0.0171 *******
1967 0.00001 0.0 61.1 -17.20333 -17.20333 -17.20303 -17.30943 0.0000 0.0000 -0.0172 *******
1968 0.00002 0.0 64.9 -17.20332 -17.20332 -17.20301 -17.30944 0.0000 0.0000 -0.0172 *******
1969 0.00002 0.0 69.0 -17.20332 -17.20332 -17.20299 -17.30945 0.0000 0.0000 -0.0172 *******
1970 0.00002 0.0 73.4 -17.20331 -17.20331 -17.20297 -17.30946 0.0000 0.0000 -0.0173 *******
1971 0.00002 0.0 78.1 -17.20331 -17.20331 -17.20294 -17.30947 0.0000 0.0000 -0.0173 *******
1972 0.00002 0.0 83.1 -17.20331 -17.20331 -17.20291 -17.30948 0.0000 0.0000 -0.0174 *******
1973 0.00002 0.0 88.5 -17.20330 -17.20330 -17.20288 -17.30949 0.0000 0.0000 -0.0174 *******
1974 0.00002 0.0 94.2 -17.20330 -17.20330 -17.20285 -17.30950 0.0000 0.0000 -0.0174 *******
1975 0.00002 0.0 100.4 -17.20329 -17.20329 -17.20282 -17.30951 0.0000 0.0000 -0.0175 *******
1976 0.00002 0.0 107.0 -17.20329 -17.20329 -17.20278 -17.30953 0.0000 0.0000 -0.0175 *******
1977 0.00003 0.0 114.2 -17.20328 -17.20328 -17.20274 -17.30954 0.0000 0.0000 -0.0176 *******
1978 0.00003 0.0 121.8 -17.20328 -17.20328 -17.20270 -17.30956 0.0000 0.0000 -0.0176 *******
1979 0.00003 0.0 130.0 -17.20327 -17.20327 -17.20265 -17.30957 0.0000 0.0000 -0.0176 *******
* Physical Quantities at step: 1980
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.84915 Hartree a.u.
electrostatic energy = -22.94589 Hartree a.u.
esr = 0.12164 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41636 Hartree a.u.
n-l pseudopotential energy = 4.51184 Hartree a.u.
exchange-correlation energy = -4.20200 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.16 -8.67 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.130592E+01 0.366428E+00 0.572316E+00
H -0.177188E+00 -0.151814E+01 -0.105877E+01
O -0.378675E+00 -0.403945E+00 0.417716E+00
ATOMIC_VELOCITIES
H -0.476931E-04 -0.422242E-04 0.670648E-03
H 0.354370E-03 0.269360E-03 -0.207177E-03
O -0.193202E-04 -0.143093E-04 -0.291980E-04
Forces acting on atoms (au):
H -0.584018E-03 0.149302E-02 -0.666767E-02
H -0.723623E-02 -0.373761E-02 0.360868E-02
O 0.500363E-02 -0.821911E-03 -0.139235E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 67.20 1.1533
2 4.39 0.0135
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1980 0.00003 0.0 138.8 -17.20326 -17.20326 -17.20260 -17.30959 0.0000 0.0000 -0.0177 *******
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1981 0.00003 0.0 148.2 -17.20326 -17.20326 -17.20255 -17.30961 0.0000 0.0000 -0.0177 *******
1982 0.00003 0.0 158.3 -17.20325 -17.20325 -17.20250 -17.30963 0.0000 0.0000 -0.0177 *******
1983 0.00004 0.0 169.2 -17.20324 -17.20324 -17.20244 -17.30965 0.0000 0.0000 -0.0178 *******
1984 0.00004 0.0 180.8 -17.20323 -17.20323 -17.20237 -17.30967 0.0000 0.0000 -0.0178 *******
1985 0.00004 0.0 193.3 -17.20322 -17.20322 -17.20230 -17.30969 0.0000 0.0000 -0.0178 *******
1986 0.00004 0.0 206.8 -17.20321 -17.20321 -17.20223 -17.30972 0.0000 0.0000 -0.0178 *******
1987 0.00005 0.0 221.1 -17.20320 -17.20320 -17.20215 -17.30975 0.0000 0.0000 -0.0179 *******
1988 0.00005 0.0 236.6 -17.20319 -17.20319 -17.20206 -17.30978 0.0000 0.0000 -0.0179 *******
1989 0.00005 0.0 253.1 -17.20318 -17.20318 -17.20197 -17.30981 0.0000 0.0000 -0.0179 *******
1990 0.00006 0.0 270.9 -17.20316 -17.20316 -17.20188 -17.30984 0.0000 0.0000 -0.0179 *******
1991 0.00006 0.0 289.9 -17.20315 -17.20315 -17.20177 -17.30987 0.0000 0.0000 -0.0180 *******
1992 0.00007 0.0 310.4 -17.20313 -17.20313 -17.20166 -17.30991 0.0000 0.0000 -0.0180 *******
1993 0.00007 0.0 332.3 -17.20312 -17.20312 -17.20154 -17.30995 0.0000 0.0000 -0.0180 *******
1994 0.00008 0.0 355.7 -17.20310 -17.20310 -17.20141 -17.30999 0.0000 0.0000 -0.0180 *******
1995 0.00008 0.0 380.9 -17.20308 -17.20308 -17.20127 -17.31004 0.0000 0.0000 -0.0180 *******
1996 0.00009 0.0 407.9 -17.20306 -17.20306 -17.20112 -17.31009 0.0000 0.0000 -0.0180 *******
1997 0.00009 0.0 436.8 -17.20304 -17.20304 -17.20096 -17.31014 0.0000 0.0000 -0.0181 *******
1998 0.00010 0.0 467.7 -17.20301 -17.20301 -17.20079 -17.31019 0.0000 0.0000 -0.0181 *******
1999 0.00011 0.0 500.8 -17.20299 -17.20299 -17.20061 -17.31025 0.0000 0.0000 -0.0181 *******
2000 0.00011 0.0 536.3 -17.20296 -17.20296 -17.20041 -17.31032 0.0000 0.0000 -0.0181 *******
2001 0.00012 0.0 574.2 -17.20293 -17.20293 -17.20020 -17.31038 0.0000 0.0000 -0.0181 *******
2002 0.00013 0.0 614.8 -17.20290 -17.20290 -17.19998 -17.31046 0.0000 0.0000 -0.0180 *******
2003 0.00014 0.0 658.2 -17.20286 -17.20286 -17.19974 -17.31053 0.0000 0.0000 -0.0180 *******
2004 0.00015 0.0 704.5 -17.20283 -17.20283 -17.19948 -17.31062 0.0000 0.0000 -0.0180 *******
2005 0.00016 0.0 754.0 -17.20279 -17.20279 -17.19920 -17.31071 0.0000 0.0000 -0.0180 *******
2006 0.00017 0.0 806.7 -17.20274 -17.20274 -17.19891 -17.31080 0.0000 0.0000 -0.0180 *******
2007 0.00018 0.0 863.0 -17.20270 -17.20270 -17.19860 -17.31090 0.0000 0.0000 -0.0179 *******
2008 0.00019 0.0 922.9 -17.20265 -17.20265 -17.19826 -17.31101 0.0000 0.0000 -0.0179 *******
2009 0.00021 0.0 986.7 -17.20259 -17.20259 -17.19791 -17.31113 0.0000 0.0000 -0.0178 *******
* Physical Quantities at step: 2010
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20254 Hartree a.u.
kinetic energy = 7.84686 Hartree a.u.
electrostatic energy = -22.94706 Hartree a.u.
esr = 0.12100 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41343 Hartree a.u.
n-l pseudopotential energy = 4.51248 Hartree a.u.
exchange-correlation energy = -4.20139 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.20 -8.61 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.129370E+01 0.362165E+00 0.681706E+00
H -0.130264E+00 -0.147727E+01 -0.108703E+01
O -0.380861E+00 -0.406251E+00 0.412605E+00
ATOMIC_VELOCITIES
H -0.279334E-03 -0.740122E-04 0.196841E-02
H 0.766347E-03 0.709764E-03 -0.470324E-03
O -0.306811E-04 -0.400515E-04 -0.943773E-04
Forces acting on atoms (au):
H 0.641073E-04 -0.459586E-03 -0.245751E-01
H -0.113417E-01 -0.981991E-02 0.582860E-02
O 0.738966E-02 0.269526E-02 0.591645E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 509.67 1.0620
2 35.16 0.0132
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2010 0.00022 0.0 1054.5 -17.20254 -17.20254 -17.19753 -17.31125 0.0000 0.0000 -0.0178 *******
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2011 0.00024 0.0 1126.6 -17.20248 -17.20248 -17.19712 -17.31139 0.0000 0.0000 -0.0177 *******
2012 0.00025 0.0 1203.0 -17.20241 -17.20241 -17.19670 -17.31153 0.0000 0.0000 -0.0177 *******
2013 0.00027 0.0 1284.0 -17.20234 -17.20234 -17.19624 -17.31168 0.0000 0.0000 -0.0176 *******
2014 0.00029 0.0 1369.7 -17.20226 -17.20226 -17.19576 -17.31184 0.0000 0.0000 -0.0175 *******
2015 0.00031 0.0 1460.3 -17.20218 -17.20218 -17.19525 -17.31202 0.0000 0.0000 -0.0174 *******
2016 0.00033 0.0 1555.9 -17.20210 -17.20210 -17.19471 -17.31220 0.0000 0.0000 -0.0173 *******
2017 0.00036 0.0 1656.5 -17.20201 -17.20201 -17.19414 -17.31240 0.0000 0.0000 -0.0172 *******
2018 0.00038 0.0 1762.3 -17.20191 -17.20191 -17.19354 -17.31262 0.0000 0.0000 -0.0171 *******
2019 0.00041 0.0 1873.3 -17.20181 -17.20181 -17.19291 -17.31284 0.0000 0.0000 -0.0170 *******
2020 0.00043 0.0 1989.5 -17.20170 -17.20170 -17.19225 -17.31309 0.0000 0.0000 -0.0169 *******
2021 0.00046 0.0 2110.8 -17.20158 -17.20158 -17.19155 -17.31335 0.0000 0.0000 -0.0167 *******
2022 0.00049 0.0 2237.1 -17.20146 -17.20146 -17.19083 -17.31362 0.0000 0.0000 -0.0165 *******
2023 0.00052 0.0 2368.3 -17.20132 -17.20132 -17.19008 -17.31392 0.0000 0.0000 -0.0164 *******
2024 0.00056 0.0 2504.1 -17.20119 -17.20119 -17.18930 -17.31423 0.0000 0.0000 -0.0162 *******
2025 0.00059 0.0 2644.3 -17.20104 -17.20104 -17.18848 -17.31457 0.0000 0.0000 -0.0160 *******
2026 0.00063 0.0 2788.4 -17.20089 -17.20089 -17.18765 -17.31492 0.0000 0.0000 -0.0158 *******
2027 0.00067 0.0 2935.9 -17.20073 -17.20073 -17.18679 -17.31530 0.0000 0.0000 -0.0156 *******
2028 0.00071 0.0 3086.4 -17.20056 -17.20056 -17.18590 -17.31570 0.0000 0.0000 -0.0153 *******
2029 0.00075 0.0 3239.0 -17.20039 -17.20039 -17.18500 -17.31612 0.0000 0.0000 -0.0151 *******
2030 0.00080 0.0 3393.2 -17.20020 -17.20020 -17.18409 -17.31657 0.0000 0.0000 -0.0148 *******
2031 0.00084 0.0 3548.0 -17.20001 -17.20001 -17.18316 -17.31705 0.0000 0.0000 -0.0145 *******
2032 0.00089 0.0 3702.4 -17.19982 -17.19982 -17.18223 -17.31756 0.0000 0.0000 -0.0142 *******
2033 0.00094 0.0 3855.5 -17.19961 -17.19961 -17.18130 -17.31809 0.0000 0.0000 -0.0139 *******
2034 0.00099 0.0 4006.1 -17.19940 -17.19940 -17.18038 -17.31865 0.0000 0.0000 -0.0136 *******
2035 0.00104 0.0 4152.9 -17.19919 -17.19919 -17.17946 -17.31925 0.0000 0.0000 -0.0132 *******
2036 0.00109 0.0 4294.9 -17.19897 -17.19897 -17.17857 -17.31987 0.0000 0.0000 -0.0129 *******
2037 0.00115 0.0 4430.5 -17.19875 -17.19875 -17.17770 -17.32052 0.0000 0.0000 -0.0125 *******
2038 0.00120 0.0 4558.6 -17.19852 -17.19852 -17.17687 -17.32121 0.0000 0.0000 -0.0121 *******
2039 0.00126 0.0 4677.8 -17.19830 -17.19830 -17.17608 -17.32193 0.0000 0.0000 -0.0117 *******
* Physical Quantities at step: 2040
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19807 Hartree a.u.
kinetic energy = 7.83787 Hartree a.u.
electrostatic energy = -22.95413 Hartree a.u.
esr = 0.11673 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.39687 Hartree a.u.
n-l pseudopotential energy = 4.51358 Hartree a.u.
exchange-correlation energy = -4.19851 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.31 -12.28 -8.39 -6.45
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.123963E+01 0.343947E+00 0.960531E+00
H -0.230781E-01 -0.137706E+01 -0.115166E+01
O -0.384208E+00 -0.411417E+00 0.399111E+00
ATOMIC_VELOCITIES
H -0.101493E-02 -0.410863E-03 0.412337E-02
H 0.162394E-02 0.151800E-02 -0.929027E-03
O -0.383668E-04 -0.697484E-04 -0.201239E-03
Forces acting on atoms (au):
H 0.230205E-02 -0.392845E-02 -0.646134E-01
H -0.208218E-01 -0.201981E-01 0.145250E-01
O 0.181667E-01 0.802832E-02 0.190886E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2321.47 0.8965
2 143.78 0.0128
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2040 0.00131 0.0 4786.7 -17.19807 -17.19807 -17.17533 -17.32268 0.0000 0.0000 -0.0113 *******
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2041 0.00136 0.0 4884.3 -17.19784 -17.19784 -17.17464 -17.32347 0.0000 0.0000 -0.0109 *******
2042 0.00142 0.0 4969.2 -17.19762 -17.19762 -17.17401 -17.32428 0.0000 0.0000 -0.0105 *******
2043 0.00147 0.0 5040.4 -17.19739 -17.19739 -17.17345 -17.32513 0.0000 0.0000 -0.0100 *******
2044 0.00152 0.0 5097.0 -17.19718 -17.19718 -17.17297 -17.32601 0.0000 0.0000 -0.0096 *******
2045 0.00157 0.0 5138.3 -17.19697 -17.19697 -17.17256 -17.32693 0.0000 0.0000 -0.0091 *******
2046 0.00162 0.0 5163.5 -17.19677 -17.19677 -17.17224 -17.32787 0.0000 0.0000 -0.0087 *******
2047 0.00166 0.0 5172.4 -17.19657 -17.19657 -17.17201 -17.32884 0.0000 0.0000 -0.0083 *******
2048 0.00170 0.0 5164.7 -17.19639 -17.19639 -17.17186 -17.32983 0.0000 0.0000 -0.0078 *******
2049 0.00174 0.0 5140.3 -17.19622 -17.19622 -17.17181 -17.33085 0.0000 0.0000 -0.0074 *******
2050 0.00177 0.0 5099.6 -17.19607 -17.19607 -17.17184 -17.33190 0.0000 0.0000 -0.0069 *******
2051 0.00180 0.0 5043.0 -17.19593 -17.19593 -17.17197 -17.33296 0.0000 0.0000 -0.0065 *******
2052 0.00183 0.0 4971.0 -17.19580 -17.19580 -17.17219 -17.33405 0.0000 0.0000 -0.0060 *******
2053 0.00185 0.0 4884.6 -17.19569 -17.19569 -17.17249 -17.33515 0.0000 0.0000 -0.0056 *******
2054 0.00187 0.0 4784.6 -17.19560 -17.19560 -17.17287 -17.33626 0.0000 0.0000 -0.0052 *******
2055 0.00188 0.0 4672.2 -17.19553 -17.19553 -17.17334 -17.33738 0.0000 0.0000 -0.0048 *******
2056 0.00189 0.0 4548.7 -17.19547 -17.19547 -17.17387 -17.33851 0.0000 0.0000 -0.0044 *******
2057 0.00189 0.0 4415.3 -17.19544 -17.19544 -17.17446 -17.33965 0.0000 0.0000 -0.0040 *******
2058 0.00188 0.0 4273.4 -17.19542 -17.19542 -17.17512 -17.34078 0.0000 0.0000 -0.0037 *******
2059 0.00188 0.0 4124.5 -17.19542 -17.19542 -17.17583 -17.34191 0.0000 0.0000 -0.0033 *******
2060 0.00186 0.0 3970.0 -17.19544 -17.19544 -17.17658 -17.34304 0.0000 0.0000 -0.0030 *******
2061 0.00184 0.0 3811.3 -17.19548 -17.19548 -17.17738 -17.34416 0.0000 0.0000 -0.0026 *******
2062 0.00182 0.0 3649.6 -17.19553 -17.19553 -17.17820 -17.34527 0.0000 0.0000 -0.0023 *******
2063 0.00179 0.0 3486.4 -17.19560 -17.19560 -17.17904 -17.34636 0.0000 0.0000 -0.0020 *******
2064 0.00176 0.0 3322.7 -17.19569 -17.19569 -17.17991 -17.34744 0.0000 0.0000 -0.0017 *******
2065 0.00173 0.0 3159.8 -17.19579 -17.19579 -17.18078 -17.34850 0.0000 0.0000 -0.0015 *******
2066 0.00169 0.0 2998.6 -17.19591 -17.19591 -17.18166 -17.34954 0.0000 0.0000 -0.0012 *******
2067 0.00165 0.0 2839.9 -17.19603 -17.19603 -17.18254 -17.35055 0.0000 0.0000 -0.0010 *******
2068 0.00160 0.0 2684.7 -17.19617 -17.19617 -17.18342 -17.35154 0.0000 0.0000 -0.0008 *******
2069 0.00156 0.0 2533.6 -17.19632 -17.19632 -17.18428 -17.35251 0.0000 0.0000 -0.0006 *******
* Physical Quantities at step: 2070
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19647 Hartree a.u.
kinetic energy = 7.81383 Hartree a.u.
electrostatic energy = -22.95521 Hartree a.u.
esr = 0.11071 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.37687 Hartree a.u.
n-l pseudopotential energy = 4.51199 Hartree a.u.
exchange-correlation energy = -4.19021 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.21 -12.42 -8.20 -6.44
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.112160E+01 0.284204E+00 0.129214E+01
H 0.121237E+00 -0.123996E+01 -0.121826E+01
O -0.385863E+00 -0.416290E+00 0.382416E+00
ATOMIC_VELOCITIES
H -0.137188E-02 -0.824368E-03 0.246139E-02
H 0.129806E-02 0.127145E-02 -0.358678E-03
O 0.465083E-05 -0.281653E-04 -0.132468E-03
Forces acting on atoms (au):
H 0.850749E-02 -0.151366E-02 -0.682944E-01
H -0.199539E-01 -0.182900E-01 0.171246E-01
O 0.572605E-02 0.583594E-02 0.232094E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1165.32 0.8251
2 56.37 0.0128
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2070 0.00151 0.0 2387.0 -17.19647 -17.19647 -17.18513 -17.35344 0.0000 0.0000 -0.0004 *******
writing restart file: .//cp_91.save
restart file written in 0.784 sec.
2071 0.00146 0.0 2245.6 -17.19663 -17.19663 -17.18597 -17.35435 0.0000 0.0000 -0.0002 *******
2072 0.00141 0.0 2109.6 -17.19680 -17.19680 -17.18678 -17.35522 0.0000 0.0000 -0.0001 *******
2073 0.00135 0.0 1979.3 -17.19697 -17.19697 -17.18757 -17.35606 0.0000 0.0000 0.0001 *******
2074 0.00130 0.0 1854.9 -17.19715 -17.19715 -17.18834 -17.35688 0.0000 0.0000 0.0002 *******
2075 0.00125 0.0 1736.5 -17.19733 -17.19733 -17.18908 -17.35766 0.0000 0.0000 0.0003 *******
2076 0.00119 0.0 1624.1 -17.19751 -17.19751 -17.18980 -17.35840 0.0000 0.0000 0.0005 *******
2077 0.00114 0.0 1517.7 -17.19769 -17.19769 -17.19048 -17.35912 0.0000 0.0000 0.0006 *******
2078 0.00109 0.0 1417.3 -17.19788 -17.19788 -17.19114 -17.35981 0.0000 0.0000 0.0007 *******
2079 0.00104 0.0 1322.6 -17.19806 -17.19806 -17.19177 -17.36046 0.0000 0.0000 0.0007 *******
2080 0.00099 0.0 1233.6 -17.19823 -17.19823 -17.19237 -17.36108 0.0000 0.0000 0.0008 *******
2081 0.00094 0.0 1150.1 -17.19841 -17.19841 -17.19295 -17.36168 0.0000 0.0000 0.0009 *******
2082 0.00089 0.0 1071.8 -17.19858 -17.19858 -17.19349 -17.36224 0.0000 0.0000 0.0009 *******
2083 0.00085 0.0 998.5 -17.19875 -17.19875 -17.19401 -17.36278 0.0000 0.0000 0.0010 *******
2084 0.00080 0.0 930.0 -17.19892 -17.19892 -17.19450 -17.36328 0.0000 0.0000 0.0010 *******
2085 0.00076 0.0 866.1 -17.19908 -17.19908 -17.19497 -17.36376 0.0000 0.0000 0.0011 *******
2086 0.00072 0.0 806.5 -17.19924 -17.19924 -17.19541 -17.36422 0.0000 0.0000 0.0011 *******
2087 0.00068 0.0 750.9 -17.19939 -17.19939 -17.19582 -17.36465 0.0000 0.0000 0.0011 *******
2088 0.00064 0.0 699.2 -17.19953 -17.19953 -17.19621 -17.36506 0.0000 0.0000 0.0012 *******
2089 0.00061 0.0 651.1 -17.19968 -17.19968 -17.19658 -17.36544 0.0000 0.0000 0.0012 *******
2090 0.00057 0.0 606.3 -17.19981 -17.19981 -17.19693 -17.36580 0.0000 0.0000 0.0012 *******
2091 0.00054 0.0 564.7 -17.19995 -17.19995 -17.19726 -17.36614 0.0000 0.0000 0.0012 *******
2092 0.00051 0.0 526.1 -17.20007 -17.20007 -17.19757 -17.36647 0.0000 0.0000 0.0012 *******
2093 0.00048 0.0 490.1 -17.20019 -17.20019 -17.19786 -17.36677 0.0000 0.0000 0.0012 *******
2094 0.00045 0.0 456.8 -17.20031 -17.20031 -17.19814 -17.36706 0.0000 0.0000 0.0012 *******
2095 0.00042 0.0 425.8 -17.20042 -17.20042 -17.19840 -17.36733 0.0000 0.0000 0.0012 *******
2096 0.00040 0.0 397.1 -17.20053 -17.20053 -17.19864 -17.36758 0.0000 0.0000 0.0012 *******
2097 0.00038 0.0 370.4 -17.20063 -17.20063 -17.19887 -17.36782 0.0000 0.0000 0.0012 *******
2098 0.00035 0.0 345.7 -17.20072 -17.20072 -17.19908 -17.36804 0.0000 0.0000 0.0012 *******
2099 0.00033 0.0 322.8 -17.20082 -17.20082 -17.19928 -17.36825 0.0000 0.0000 0.0011 *******
* Physical Quantities at step: 2100
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20090 Hartree a.u.
kinetic energy = 7.83289 Hartree a.u.
electrostatic energy = -22.94707 Hartree a.u.
esr = 0.12243 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41122 Hartree a.u.
n-l pseudopotential energy = 4.52276 Hartree a.u.
exchange-correlation energy = -4.19828 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.46 -12.66 -8.29 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.102986E+01 0.216827E+00 0.139810E+01
H 0.204168E+00 -0.115956E+01 -0.122021E+01
O -0.385309E+00 -0.417110E+00 0.375863E+00
ATOMIC_VELOCITIES
H -0.563881E-03 -0.593827E-03 0.285901E-03
H 0.657884E-03 0.571833E-03 0.181526E-03
O -0.592205E-05 0.138560E-05 -0.294473E-04
Forces acting on atoms (au):
H 0.183645E-01 0.675337E-02 -0.207643E-01
H -0.577783E-02 -0.965001E-02 0.276296E-02
O -0.300292E-01 -0.275668E-02 0.538143E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 149.42 0.8376
2 2.78 0.0130
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2100 0.00031 0.0 301.6 -17.20090 -17.20090 -17.19947 -17.36845 0.0000 0.0000 0.0011 *******
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2101 0.00029 0.0 282.0 -17.20099 -17.20099 -17.19965 -17.36864 0.0000 0.0000 0.0011 *******
2102 0.00028 0.0 263.8 -17.20107 -17.20107 -17.19982 -17.36882 0.0000 0.0000 0.0011 *******
2103 0.00026 0.0 247.0 -17.20114 -17.20114 -17.19997 -17.36898 0.0000 0.0000 0.0011 *******
2104 0.00024 0.0 231.6 -17.20122 -17.20122 -17.20012 -17.36914 0.0000 0.0000 0.0010 *******
2105 0.00023 0.0 217.3 -17.20129 -17.20129 -17.20026 -17.36928 0.0000 0.0000 0.0010 *******
2106 0.00021 0.0 204.2 -17.20135 -17.20135 -17.20038 -17.36942 0.0000 0.0000 0.0010 *******
2107 0.00020 0.0 192.2 -17.20142 -17.20142 -17.20051 -17.36955 0.0000 0.0000 0.0009 *******
2108 0.00019 0.0 181.2 -17.20148 -17.20148 -17.20062 -17.36967 0.0000 0.0000 0.0009 *******
2109 0.00018 0.0 171.1 -17.20154 -17.20154 -17.20073 -17.36978 0.0000 0.0000 0.0009 *******
2110 0.00017 0.0 161.9 -17.20159 -17.20159 -17.20082 -17.36989 0.0000 0.0000 0.0009 *******
2111 0.00016 0.0 153.6 -17.20165 -17.20165 -17.20092 -17.36999 0.0000 0.0000 0.0008 *******
2112 0.00015 0.0 146.1 -17.20170 -17.20170 -17.20101 -17.37008 0.0000 0.0000 0.0008 *******
2113 0.00014 0.0 139.3 -17.20175 -17.20175 -17.20109 -17.37017 0.0000 0.0000 0.0008 *******
2114 0.00013 0.0 133.2 -17.20180 -17.20180 -17.20117 -17.37025 0.0000 0.0000 0.0007 *******
2115 0.00012 0.0 127.8 -17.20184 -17.20184 -17.20124 -17.37033 0.0000 0.0000 0.0007 *******
2116 0.00011 0.0 122.9 -17.20189 -17.20189 -17.20131 -17.37040 0.0000 0.0000 0.0006 *******
2117 0.00011 0.0 118.7 -17.20193 -17.20193 -17.20137 -17.37047 0.0000 0.0000 0.0006 *******
2118 0.00010 0.0 114.9 -17.20198 -17.20198 -17.20143 -17.37054 0.0000 0.0000 0.0006 *******
2119 0.00010 0.0 111.7 -17.20202 -17.20202 -17.20149 -17.37060 0.0000 0.0000 0.0005 *******
2120 0.00009 0.0 108.9 -17.20206 -17.20206 -17.20154 -17.37065 0.0000 0.0000 0.0005 *******
2121 0.00008 0.0 106.5 -17.20209 -17.20209 -17.20159 -17.37071 0.0000 0.0000 0.0005 *******
2122 0.00008 0.0 104.5 -17.20213 -17.20213 -17.20164 -17.37076 0.0000 0.0000 0.0004 *******
2123 0.00008 0.0 102.9 -17.20217 -17.20217 -17.20168 -17.37081 0.0000 0.0000 0.0004 *******
2124 0.00007 0.0 101.5 -17.20221 -17.20221 -17.20172 -17.37085 0.0000 0.0000 0.0003 *******
2125 0.00007 0.0 100.4 -17.20224 -17.20224 -17.20176 -17.37089 0.0000 0.0000 0.0003 *******
2126 0.00006 0.0 99.6 -17.20227 -17.20227 -17.20180 -17.37093 0.0000 0.0000 0.0003 *******
2127 0.00006 0.0 99.0 -17.20231 -17.20231 -17.20184 -17.37097 0.0000 0.0000 0.0002 *******
2128 0.00006 0.0 98.5 -17.20234 -17.20234 -17.20187 -17.37101 0.0000 0.0000 0.0002 *******
2129 0.00006 0.0 98.3 -17.20237 -17.20237 -17.20190 -17.37104 0.0000 0.0000 0.0002 *******
* Physical Quantities at step: 2130
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20240 Hartree a.u.
kinetic energy = 7.86036 Hartree a.u.
electrostatic energy = -22.94978 Hartree a.u.
esr = 0.12930 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.43232 Hartree a.u.
n-l pseudopotential energy = 4.52758 Hartree a.u.
exchange-correlation energy = -4.20825 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.58 -8.37 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.101926E+01 0.180891E+00 0.139886E+01
H 0.255733E+00 -0.112646E+01 -0.120352E+01
O -0.387889E+00 -0.416931E+00 0.374763E+00
ATOMIC_VELOCITIES
H 0.232851E-03 -0.234202E-03 -0.124633E-03
H 0.528642E-03 0.211414E-03 0.148144E-03
O -0.479730E-04 0.143560E-05 -0.148116E-05
Forces acting on atoms (au):
H 0.895986E-02 0.493366E-02 -0.245839E-02
H -0.133055E-02 -0.456148E-02 -0.209249E-02
O -0.148724E-01 0.200342E-03 0.429069E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 45.52 0.8637
2 7.08 0.0134
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2130 0.00005 0.0 98.1 -17.20240 -17.20240 -17.20194 -17.37108 0.0000 0.0000 0.0001 *******
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restart file written in 0.827 sec.
2131 0.00005 0.0 98.1 -17.20243 -17.20243 -17.20197 -17.37111 0.0000 0.0000 0.0001 *******
2132 0.00005 0.0 98.1 -17.20246 -17.20246 -17.20200 -17.37114 0.0000 0.0000 0.0000 *******
2133 0.00005 0.0 98.2 -17.20249 -17.20249 -17.20202 -17.37117 0.0000 0.0000 0.0000 *******
2134 0.00005 0.0 98.4 -17.20252 -17.20252 -17.20205 -17.37120 0.0000 0.0000 0.0000 *******
2135 0.00005 0.0 98.5 -17.20255 -17.20255 -17.20208 -17.37123 0.0000 0.0000 -0.0001 *******
2136 0.00004 0.0 98.7 -17.20257 -17.20257 -17.20210 -17.37126 0.0000 0.0000 -0.0001 *******
2137 0.00004 0.0 98.9 -17.20260 -17.20260 -17.20213 -17.37128 0.0000 0.0000 -0.0002 *******
2138 0.00004 0.0 99.1 -17.20263 -17.20263 -17.20216 -17.37131 0.0000 0.0000 -0.0002 *******
2139 0.00004 0.0 99.2 -17.20265 -17.20265 -17.20218 -17.37133 0.0000 0.0000 -0.0002 *******
2140 0.00004 0.0 99.2 -17.20267 -17.20267 -17.20220 -17.37136 0.0000 0.0000 -0.0003 *******
2141 0.00004 0.0 99.3 -17.20270 -17.20270 -17.20223 -17.37138 0.0000 0.0000 -0.0003 *******
2142 0.00004 0.0 99.2 -17.20272 -17.20272 -17.20225 -17.37141 0.0000 0.0000 -0.0003 *******
2143 0.00004 0.0 99.1 -17.20274 -17.20274 -17.20227 -17.37143 0.0000 0.0000 -0.0004 *******
2144 0.00004 0.0 99.0 -17.20277 -17.20277 -17.20230 -17.37146 0.0000 0.0000 -0.0004 *******
2145 0.00004 0.0 98.7 -17.20279 -17.20279 -17.20232 -17.37148 0.0000 0.0000 -0.0005 *******
2146 0.00004 0.0 98.4 -17.20281 -17.20281 -17.20234 -17.37150 0.0000 0.0000 -0.0005 *******
2147 0.00004 0.0 98.0 -17.20283 -17.20283 -17.20236 -17.37153 0.0000 0.0000 -0.0005 *******
2148 0.00004 0.0 97.6 -17.20285 -17.20285 -17.20238 -17.37155 0.0000 0.0000 -0.0006 *******
2149 0.00004 0.0 97.0 -17.20286 -17.20286 -17.20240 -17.37157 0.0000 0.0000 -0.0006 *******
2150 0.00004 0.0 96.4 -17.20288 -17.20288 -17.20242 -17.37160 0.0000 0.0000 -0.0007 *******
2151 0.00004 0.0 95.8 -17.20290 -17.20290 -17.20245 -17.37162 0.0000 0.0000 -0.0007 *******
2152 0.00004 0.0 95.0 -17.20292 -17.20292 -17.20247 -17.37164 0.0000 0.0000 -0.0007 *******
2153 0.00004 0.0 94.2 -17.20293 -17.20293 -17.20249 -17.37167 0.0000 0.0000 -0.0008 *******
2154 0.00004 0.0 93.3 -17.20295 -17.20295 -17.20251 -17.37169 0.0000 0.0000 -0.0008 *******
2155 0.00004 0.0 92.4 -17.20297 -17.20297 -17.20253 -17.37171 0.0000 0.0000 -0.0008 *******
2156 0.00004 0.0 91.4 -17.20298 -17.20298 -17.20255 -17.37173 0.0000 0.0000 -0.0009 *******
2157 0.00004 0.0 90.3 -17.20300 -17.20300 -17.20257 -17.37175 0.0000 0.0000 -0.0009 *******
2158 0.00004 0.0 89.2 -17.20301 -17.20301 -17.20259 -17.37178 0.0000 0.0000 -0.0010 *******
2159 0.00004 0.0 88.1 -17.20302 -17.20302 -17.20260 -17.37180 0.0000 0.0000 -0.0010 *******
* Physical Quantities at step: 2160
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20304 Hartree a.u.
kinetic energy = 7.85579 Hartree a.u.
electrostatic energy = -22.95012 Hartree a.u.
esr = 0.12482 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42323 Hartree a.u.
n-l pseudopotential energy = 4.52014 Hartree a.u.
exchange-correlation energy = -4.20563 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.46 -12.39 -8.47 -6.51
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.104975E+01 0.166593E+00 0.138278E+01
H 0.300414E+00 -0.111462E+01 -0.119335E+01
O -0.392625E+00 -0.416777E+00 0.375136E+00
ATOMIC_VELOCITIES
H 0.344301E-03 -0.120545E-03 -0.232775E-03
H 0.452608E-03 0.803364E-04 0.977742E-04
O -0.502041E-04 0.253307E-05 0.850489E-05
Forces acting on atoms (au):
H -0.359785E-02 0.808902E-03 -0.155895E-02
H -0.342473E-02 -0.127532E-02 0.511351E-04
O 0.320024E-02 0.148479E-02 0.299599E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 39.47 0.8989
2 7.98 0.0140
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2160 0.00004 0.0 86.9 -17.20304 -17.20304 -17.20262 -17.37182 0.0000 0.0000 -0.0010 *******
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restart file written in 0.772 sec.
2161 0.00004 0.0 85.7 -17.20305 -17.20305 -17.20264 -17.37184 0.0000 0.0000 -0.0011 *******
2162 0.00003 0.0 84.5 -17.20306 -17.20306 -17.20266 -17.37186 0.0000 0.0000 -0.0011 *******
2163 0.00003 0.0 83.2 -17.20307 -17.20307 -17.20268 -17.37188 0.0000 0.0000 -0.0012 *******
2164 0.00003 0.0 81.9 -17.20308 -17.20308 -17.20269 -17.37190 0.0000 0.0000 -0.0012 *******
2165 0.00003 0.0 80.6 -17.20310 -17.20310 -17.20271 -17.37192 0.0000 0.0000 -0.0012 *******
2166 0.00003 0.0 79.3 -17.20311 -17.20311 -17.20273 -17.37195 0.0000 0.0000 -0.0013 *******
2167 0.00003 0.0 77.9 -17.20312 -17.20312 -17.20275 -17.37196 0.0000 0.0000 -0.0013 *******
2168 0.00003 0.0 76.6 -17.20313 -17.20313 -17.20276 -17.37198 0.0000 0.0000 -0.0014 *******
2169 0.00003 0.0 75.2 -17.20314 -17.20314 -17.20278 -17.37200 0.0000 0.0000 -0.0014 *******
2170 0.00003 0.0 73.9 -17.20314 -17.20314 -17.20279 -17.37202 0.0000 0.0000 -0.0014 *******
2171 0.00003 0.0 72.5 -17.20315 -17.20315 -17.20281 -17.37204 0.0000 0.0000 -0.0015 *******
2172 0.00003 0.0 71.1 -17.20316 -17.20316 -17.20282 -17.37206 0.0000 0.0000 -0.0015 *******
2173 0.00003 0.0 69.8 -17.20317 -17.20317 -17.20284 -17.37208 0.0000 0.0000 -0.0016 *******
2174 0.00003 0.0 68.4 -17.20318 -17.20318 -17.20285 -17.37210 0.0000 0.0000 -0.0016 *******
2175 0.00003 0.0 67.0 -17.20318 -17.20318 -17.20287 -17.37211 0.0000 0.0000 -0.0017 *******
2176 0.00003 0.0 65.7 -17.20319 -17.20319 -17.20288 -17.37213 0.0000 0.0000 -0.0017 *******
2177 0.00003 0.0 64.3 -17.20320 -17.20320 -17.20289 -17.37215 0.0000 0.0000 -0.0017 *******
2178 0.00003 0.0 63.0 -17.20320 -17.20320 -17.20291 -17.37216 0.0000 0.0000 -0.0018 *******
2179 0.00003 0.0 61.6 -17.20321 -17.20321 -17.20292 -17.37218 0.0000 0.0000 -0.0018 *******
2180 0.00003 0.0 60.3 -17.20322 -17.20322 -17.20293 -17.37220 0.0000 0.0000 -0.0019 *******
2181 0.00003 0.0 58.9 -17.20322 -17.20322 -17.20294 -17.37221 0.0000 0.0000 -0.0019 *******
2182 0.00002 0.0 57.6 -17.20323 -17.20323 -17.20295 -17.37223 0.0000 0.0000 -0.0019 *******
2183 0.00002 0.0 56.3 -17.20323 -17.20323 -17.20296 -17.37224 0.0000 0.0000 -0.0020 *******
2184 0.00002 0.0 54.9 -17.20324 -17.20324 -17.20298 -17.37226 0.0000 0.0000 -0.0020 *******
2185 0.00002 0.0 53.6 -17.20324 -17.20324 -17.20299 -17.37227 0.0000 0.0000 -0.0021 *******
2186 0.00002 0.0 52.3 -17.20325 -17.20325 -17.20300 -17.37229 0.0000 0.0000 -0.0021 *******
2187 0.00002 0.0 51.0 -17.20325 -17.20325 -17.20301 -17.37230 0.0000 0.0000 -0.0022 *******
2188 0.00002 0.0 49.7 -17.20325 -17.20325 -17.20302 -17.37231 0.0000 0.0000 -0.0022 *******
2189 0.00002 0.0 48.4 -17.20326 -17.20326 -17.20303 -17.37233 0.0000 0.0000 -0.0022 *******
* Physical Quantities at step: 2190
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20326 Hartree a.u.
kinetic energy = 7.84914 Hartree a.u.
electrostatic energy = -22.94643 Hartree a.u.
esr = 0.12255 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41848 Hartree a.u.
n-l pseudopotential energy = 4.51502 Hartree a.u.
exchange-correlation energy = -4.20251 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.27 -8.59 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107312E+01 0.156537E+00 0.135899E+01
H 0.335093E+00 -0.110907E+01 -0.118361E+01
O -0.396282E+00 -0.416493E+00 0.376021E+00
ATOMIC_VELOCITIES
H 0.176282E-03 -0.995792E-04 -0.270205E-03
H 0.311194E-03 0.479074E-04 0.118373E-03
O -0.307103E-04 0.325525E-05 0.956521E-05
Forces acting on atoms (au):
H -0.391665E-02 0.125807E-02 0.211293E-02
H -0.484216E-02 -0.728859E-03 -0.321955E-03
O 0.244778E-02 -0.371002E-03 -0.117294E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 21.97 0.9262
2 3.21 0.0145
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2190 0.00002 0.0 47.1 -17.20326 -17.20326 -17.20304 -17.37234 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.774 sec.
in while: event_index 8
========================================
EMPLOY RULES:
CURRENT_NFI= 2191
event_index= 8
event_step== 2191
========================================
RULE EVENT: isave 50
RULE EVENT: iprint 50
RULE EVENT: electron_damping 0.100000000000000
RULE EVENT: ion_dynamics
NONE
RULE EVENT: ion_temperature
NOT_CONTROLLED
in while after: event_index 9
2191 0.00002 0.0 0.0 -17.20326 -17.20326 -17.20326 -17.20324 0.0000 0.0000 -0.0023 *******
2192 0.00002 0.0 0.0 -17.20327 -17.20327 -17.20327 -17.20325 0.0000 0.0000 -0.0023 *******
2193 0.00002 0.0 0.0 -17.20328 -17.20328 -17.20328 -17.20326 0.0000 0.0000 -0.0023 *******
2194 0.00001 0.0 0.0 -17.20329 -17.20329 -17.20329 -17.20328 0.0000 0.0000 -0.0023 *******
2195 0.00001 0.0 0.0 -17.20330 -17.20330 -17.20330 -17.20328 0.0000 0.0000 -0.0023 *******
2196 0.00001 0.0 0.0 -17.20330 -17.20330 -17.20330 -17.20329 0.0000 0.0000 -0.0023 *******
2197 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20330 0.0000 0.0000 -0.0023 *******
2198 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20330 0.0000 0.0000 -0.0023 *******
2199 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2200 0.00000 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2201 0.00000 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2202 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20331 0.0000 0.0000 -0.0023 *******
2203 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20331 0.0000 0.0000 -0.0023 *******
2204 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2205 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2206 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2207 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2208 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2209 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2210 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2211 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2212 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2213 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2214 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2215 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2216 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2217 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2218 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2219 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2220
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20332 Hartree a.u.
kinetic energy = 7.84901 Hartree a.u.
electrostatic energy = -22.94633 Hartree a.u.
esr = 0.12255 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41843 Hartree a.u.
n-l pseudopotential energy = 4.51486 Hartree a.u.
exchange-correlation energy = -4.20243 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.28 -8.59 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107364E+01 0.156240E+00 0.135818E+01
H 0.336018E+00 -0.110893E+01 -0.118325E+01
O -0.396373E+00 -0.416483E+00 0.376050E+00
ATOMIC_VELOCITIES
H 0.170579E-03 -0.981597E-04 -0.268459E-03
H 0.304832E-03 0.470533E-04 0.118683E-03
O -0.312666E-04 0.325266E-05 0.956460E-05
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.9269
2 0.00 0.0145
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2220 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.774 sec.
2221 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2222 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2223 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2224 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2225 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2226 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2227 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2228 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2229 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2230 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2231 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2232 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2233 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2234 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2235 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2236 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2237 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2238 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2239 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2240 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
in while: event_index 9
========================================
EMPLOY RULES:
CURRENT_NFI= 2241
event_index= 9
event_step== 2241
========================================
RULE EVENT: isave 200
RULE EVENT: iprint 200
RULE EVENT: electron_damping 0.000000000000000E+000
RULE EVENT: ion_dynamics
DAMP
in while after: event_index 10
2241 0.00000 0.0 46.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2242 0.00000 0.0 46.7 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2243 0.00000 0.0 46.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2244 0.00000 0.0 46.2 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2245 0.00000 0.0 45.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2246 0.00000 0.0 44.8 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2247 0.00000 0.0 43.8 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2248 0.00000 0.0 42.6 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 *******
2249 0.00000 0.0 41.3 -17.20330 -17.20330 -17.20311 -17.20310 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2250
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20330 Hartree a.u.
kinetic energy = 7.84937 Hartree a.u.
electrostatic energy = -22.94566 Hartree a.u.
esr = 0.12259 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41893 Hartree a.u.
n-l pseudopotential energy = 4.51429 Hartree a.u.
exchange-correlation energy = -4.20237 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.24 -8.63 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107811E+01 0.153667E+00 0.135094E+01
H 0.344137E+00 -0.110774E+01 -0.118001E+01
O -0.397166E+00 -0.416396E+00 0.376302E+00
ATOMIC_VELOCITIES
H 0.153600E-03 -0.881878E-04 -0.257152E-03
H 0.282955E-03 0.395090E-04 0.117566E-03
O -0.275024E-04 0.306670E-05 0.879371E-05
Forces acting on atoms (au):
H -0.228692E-02 0.135356E-02 0.257057E-02
H -0.369424E-02 -0.749865E-03 -0.663424E-03
O 0.114801E-02 -0.522057E-03 -0.136121E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 18.66 0.9329
2 2.59 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2250 0.00000 0.0 39.9 -17.20330 -17.20330 -17.20311 -17.20311 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.775 sec.
2251 0.00001 0.0 38.4 -17.20330 -17.20330 -17.20311 -17.20311 0.0000 0.0000 -0.0023 *******
2252 0.00001 0.0 36.8 -17.20329 -17.20329 -17.20312 -17.20311 0.0000 0.0000 -0.0023 *******
2253 0.00001 0.0 35.2 -17.20329 -17.20329 -17.20312 -17.20312 0.0000 0.0000 -0.0023 *******
2254 0.00001 0.0 33.5 -17.20329 -17.20329 -17.20313 -17.20312 0.0000 0.0000 -0.0023 *******
2255 0.00001 0.0 31.9 -17.20329 -17.20329 -17.20314 -17.20313 0.0000 0.0000 -0.0023 *******
2256 0.00001 0.0 30.2 -17.20329 -17.20329 -17.20314 -17.20313 0.0000 0.0000 -0.0023 *******
2257 0.00001 0.0 28.5 -17.20328 -17.20328 -17.20315 -17.20314 0.0000 0.0000 -0.0023 *******
2258 0.00001 0.0 26.9 -17.20328 -17.20328 -17.20316 -17.20314 0.0000 0.0000 -0.0023 *******
2259 0.00001 0.0 25.3 -17.20328 -17.20328 -17.20316 -17.20315 0.0000 0.0000 -0.0023 *******
2260 0.00001 0.0 23.8 -17.20328 -17.20328 -17.20317 -17.20316 0.0000 0.0000 -0.0023 *******
2261 0.00001 0.0 22.2 -17.20328 -17.20328 -17.20317 -17.20316 0.0000 0.0000 -0.0023 *******
2262 0.00001 0.0 20.8 -17.20328 -17.20328 -17.20318 -17.20317 0.0000 0.0000 -0.0023 *******
2263 0.00001 0.0 19.4 -17.20328 -17.20328 -17.20319 -17.20318 0.0000 0.0000 -0.0023 *******
2264 0.00001 0.0 18.0 -17.20328 -17.20328 -17.20319 -17.20318 0.0000 0.0000 -0.0023 *******
2265 0.00001 0.0 16.7 -17.20328 -17.20328 -17.20320 -17.20319 0.0000 0.0000 -0.0023 *******
2266 0.00001 0.0 15.5 -17.20328 -17.20328 -17.20320 -17.20319 0.0000 0.0000 -0.0023 *******
2267 0.00001 0.0 14.3 -17.20328 -17.20328 -17.20321 -17.20320 0.0000 0.0000 -0.0023 *******
2268 0.00001 0.0 13.2 -17.20328 -17.20328 -17.20321 -17.20321 0.0000 0.0000 -0.0023 *******
2269 0.00001 0.0 12.1 -17.20328 -17.20328 -17.20322 -17.20321 0.0000 0.0000 -0.0023 *******
2270 0.00001 0.0 11.1 -17.20328 -17.20328 -17.20322 -17.20322 0.0000 0.0000 -0.0023 *******
2271 0.00001 0.0 10.1 -17.20328 -17.20328 -17.20323 -17.20322 0.0000 0.0000 -0.0023 *******
2272 0.00001 0.0 9.2 -17.20328 -17.20328 -17.20323 -17.20322 0.0000 0.0000 -0.0023 *******
2273 0.00001 0.0 8.4 -17.20327 -17.20327 -17.20323 -17.20323 0.0000 0.0000 -0.0023 *******
2274 0.00001 0.0 7.6 -17.20327 -17.20327 -17.20324 -17.20323 0.0000 0.0000 -0.0023 *******
2275 0.00001 0.0 6.9 -17.20327 -17.20327 -17.20324 -17.20324 0.0000 0.0000 -0.0023 *******
2276 0.00001 0.0 6.2 -17.20327 -17.20327 -17.20324 -17.20324 0.0000 0.0000 -0.0023 *******
2277 0.00000 0.0 5.5 -17.20327 -17.20327 -17.20325 -17.20324 0.0000 0.0000 -0.0023 *******
2278 0.00000 0.0 4.9 -17.20327 -17.20327 -17.20325 -17.20324 0.0000 0.0000 -0.0023 *******
2279 0.00000 0.0 4.4 -17.20327 -17.20327 -17.20325 -17.20325 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2280
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20327 Hartree a.u.
kinetic energy = 7.85076 Hartree a.u.
electrostatic energy = -22.94469 Hartree a.u.
esr = 0.12278 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41990 Hartree a.u.
n-l pseudopotential energy = 4.51317 Hartree a.u.
exchange-correlation energy = -4.20261 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.53 -12.19 -8.68 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.108739E+01 0.149538E+00 0.133574E+01
H 0.360371E+00 -0.110619E+01 -0.117211E+01
O -0.398773E+00 -0.416233E+00 0.376761E+00
ATOMIC_VELOCITIES
H 0.578694E-04 -0.361431E-05 -0.778347E-04
H 0.818115E-04 -0.636313E-05 0.520885E-04
O -0.879970E-05 0.628564E-06 0.162198E-05
Forces acting on atoms (au):
H -0.174790E-02 0.152689E-02 0.335432E-02
H -0.358103E-02 -0.923049E-03 -0.149427E-02
O 0.316187E-02 -0.248620E-03 -0.105956E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.82 0.9454
2 0.25 0.0148
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2280 0.00000 0.0 3.9 -17.20327 -17.20327 -17.20325 -17.20325 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.773 sec.
2281 0.00000 0.0 3.4 -17.20327 -17.20327 -17.20326 -17.20325 0.0000 0.0000 -0.0023 *******
2282 0.00000 0.0 3.0 -17.20327 -17.20327 -17.20326 -17.20325 0.0000 0.0000 -0.0023 *******
2283 0.00000 0.0 2.6 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2284 0.00000 0.0 2.3 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2285 0.00000 0.0 2.0 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2286 0.00000 0.0 1.7 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2287 0.00000 0.0 1.5 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2288 0.00000 0.0 1.2 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 *******
2289 0.00000 0.0 1.1 -17.20327 -17.20327 -17.20327 -17.20326 0.0000 0.0000 -0.0023 *******
2290 0.00000 0.0 0.9 -17.20327 -17.20327 -17.20327 -17.20326 0.0000 0.0000 -0.0023 *******
2291 0.00000 0.0 0.8 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2292 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2293 0.00000 0.0 0.6 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2294 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2295 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2296 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2297 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2298 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2299 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2300 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2301 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2302 0.00000 0.0 0.6 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2303 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2304 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2305 0.00000 0.0 0.8 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2306 0.00000 0.0 0.9 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2307 0.00000 0.0 1.0 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2308 0.00000 0.0 1.1 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2309 0.00000 0.0 1.2 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2310
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20328 Hartree a.u.
kinetic energy = 7.85023 Hartree a.u.
electrostatic energy = -22.94494 Hartree a.u.
esr = 0.12239 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41889 Hartree a.u.
n-l pseudopotential energy = 4.51269 Hartree a.u.
exchange-correlation energy = -4.20237 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.18 -8.68 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.108915E+01 0.151743E+00 0.133442E+01
H 0.361558E+00 -0.110857E+01 -0.117044E+01
O -0.398959E+00 -0.416222E+00 0.376739E+00
ATOMIC_VELOCITIES
H -0.165748E-04 0.440129E-04 0.308301E-04
H -0.402060E-04 -0.425226E-04 -0.857893E-05
O 0.357711E-05 -0.938876E-07 -0.140179E-05
Forces acting on atoms (au):
H -0.129915E-02 0.489504E-03 0.118708E-02
H -0.156235E-02 -0.453555E-03 -0.772663E-03
O 0.362236E-02 0.158784E-03 -0.341144E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.64 0.9467
2 0.05 0.0148
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2310 0.00000 0.0 1.3 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 1.041 sec.
2311 0.00000 0.0 1.4 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2312 0.00000 0.0 1.6 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2313 0.00000 0.0 1.7 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2314 0.00000 0.0 1.8 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2315 0.00000 0.0 1.9 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2316 0.00000 0.0 2.1 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2317 0.00000 0.0 2.2 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2318 0.00000 0.0 2.3 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2319 0.00000 0.0 2.4 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2320 0.00000 0.0 2.5 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2321 0.00000 0.0 2.7 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2322 0.00000 0.0 2.8 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2323 0.00000 0.0 2.9 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 *******
2324 0.00000 0.0 3.0 -17.20329 -17.20329 -17.20328 -17.20327 0.0000 0.0000 -0.0023 *******
2325 0.00000 0.0 3.1 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2326 0.00000 0.0 3.2 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2327 0.00000 0.0 3.3 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2328 0.00000 0.0 3.4 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2329 0.00000 0.0 3.5 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2330 0.00000 0.0 3.6 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2331 0.00000 0.0 3.6 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2332 0.00000 0.0 3.7 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2333 0.00000 0.0 3.8 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2334 0.00000 0.0 3.8 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2335 0.00000 0.0 3.9 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2336 0.00000 0.0 4.0 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2337 0.00000 0.0 4.0 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2338 0.00000 0.0 4.1 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
2339 0.00000 0.0 4.1 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2340
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20331 Hartree a.u.
kinetic energy = 7.84924 Hartree a.u.
electrostatic energy = -22.94519 Hartree a.u.
esr = 0.12225 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41824 Hartree a.u.
n-l pseudopotential energy = 4.51302 Hartree a.u.
exchange-correlation energy = -4.20213 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.21 -8.66 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.108535E+01 0.156299E+00 0.133876E+01
H 0.355459E+00 -0.111301E+01 -0.117218E+01
O -0.398335E+00 -0.416230E+00 0.376576E+00
ATOMIC_VELOCITIES
H -0.595468E-04 0.533967E-04 0.562558E-04
H -0.846736E-04 -0.518908E-04 -0.230115E-04
O 0.908568E-05 -0.948713E-07 -0.209434E-05
Forces acting on atoms (au):
H -0.265152E-03 0.121957E-05 0.210419E-04
H -0.225422E-03 0.250955E-04 0.550402E-04
O 0.182862E-02 -0.524528E-04 -0.530436E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.93 0.9418
2 0.27 0.0148
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2340 0.00000 0.0 4.1 -17.20331 -17.20331 -17.20329 -17.20328 0.0000 0.0000 -0.0023 *******
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restart file written in 0.781 sec.
2341 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20328 0.0000 0.0000 -0.0023 *******
2342 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2343 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2344 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2345 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2346 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2347 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2348 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2349 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2350 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2351 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 *******
2352 0.00000 0.0 4.2 -17.20332 -17.20332 -17.20330 -17.20329 0.0000 0.0000 -0.0023 *******
2353 0.00000 0.0 4.2 -17.20332 -17.20332 -17.20330 -17.20329 0.0000 0.0000 -0.0023 *******
2354 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2355 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2356 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2357 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2358 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2359 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2360 0.00000 0.0 3.9 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2361 0.00000 0.0 3.9 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2362 0.00000 0.0 3.8 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2363 0.00000 0.0 3.8 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 *******
2364 0.00000 0.0 3.7 -17.20332 -17.20332 -17.20331 -17.20330 0.0000 0.0000 -0.0023 *******
2365 0.00000 0.0 3.7 -17.20332 -17.20332 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2366 0.00000 0.0 3.6 -17.20332 -17.20332 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2367 0.00000 0.0 3.5 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2368 0.00000 0.0 3.5 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2369 0.00000 0.0 3.4 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2370
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20333 Hartree a.u.
kinetic energy = 7.84941 Hartree a.u.
electrostatic energy = -22.94554 Hartree a.u.
esr = 0.12255 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41874 Hartree a.u.
n-l pseudopotential energy = 4.51390 Hartree a.u.
exchange-correlation energy = -4.20236 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.24 -8.64 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107992E+01 0.160982E+00 0.134355E+01
H 0.347842E+00 -0.111747E+01 -0.117385E+01
O -0.397514E+00 -0.416244E+00 0.376379E+00
ATOMIC_VELOCITIES
H -0.550331E-04 0.494977E-04 0.470077E-04
H -0.783108E-04 -0.462608E-04 -0.127978E-04
O 0.840048E-05 -0.203918E-06 -0.215518E-05
Forces acting on atoms (au):
H 0.460596E-03 -0.142444E-03 -0.383420E-03
H 0.533096E-03 0.157025E-03 0.231339E-03
O 0.196642E-03 0.150754E-04 -0.144480E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.56 0.9353
2 0.23 0.0147
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2370 0.00000 0.0 3.3 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.809 sec.
2371 0.00000 0.0 3.3 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2372 0.00000 0.0 3.2 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
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2374 0.00000 0.0 3.1 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2375 0.00000 0.0 3.0 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 *******
2376 0.00000 0.0 3.0 -17.20333 -17.20333 -17.20332 -17.20331 0.0000 0.0000 -0.0023 *******
2377 0.00000 0.0 2.9 -17.20333 -17.20333 -17.20332 -17.20331 0.0000 0.0000 -0.0023 *******
2378 0.00000 0.0 2.8 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2379 0.00000 0.0 2.8 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2380 0.00000 0.0 2.7 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2381 0.00000 0.0 2.6 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2382 0.00000 0.0 2.5 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2383 0.00000 0.0 2.5 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2384 0.00000 0.0 2.4 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2385 0.00000 0.0 2.4 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2386 0.00000 0.0 2.3 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2387 0.00000 0.0 2.2 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2388 0.00000 0.0 2.2 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2389 0.00000 0.0 2.1 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2390 0.00000 0.0 2.0 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 *******
2391 0.00000 0.0 2.0 -17.20333 -17.20333 -17.20333 -17.20332 0.0000 0.0000 -0.0023 *******
2392 0.00000 0.0 1.9 -17.20333 -17.20333 -17.20333 -17.20332 0.0000 0.0000 -0.0023 *******
2393 0.00000 0.0 1.8 -17.20333 -17.20333 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2394 0.00000 0.0 1.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2395 0.00000 0.0 1.7 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2396 0.00000 0.0 1.7 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2397 0.00000 0.0 1.6 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2398 0.00000 0.0 1.6 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2399 0.00000 0.0 1.5 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2400
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20334 Hartree a.u.
kinetic energy = 7.84987 Hartree a.u.
electrostatic energy = -22.94591 Hartree a.u.
esr = 0.12282 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41927 Hartree a.u.
n-l pseudopotential energy = 4.51463 Hartree a.u.
exchange-correlation energy = -4.20265 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.26 -8.62 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107596E+01 0.165050E+00 0.134682E+01
H 0.342072E+00 -0.112129E+01 -0.117450E+01
O -0.396901E+00 -0.416259E+00 0.376214E+00
ATOMIC_VELOCITIES
H -0.325285E-04 0.402970E-04 0.242459E-04
H -0.482126E-04 -0.388421E-04 -0.205946E-05
O 0.508658E-05 -0.916566E-07 -0.139772E-05
Forces acting on atoms (au):
H 0.499661E-03 -0.212019E-03 -0.527363E-03
H 0.724668E-03 0.148668E-03 0.187323E-03
O -0.383732E-03 0.150246E-03 0.221169E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.69 0.9304
2 0.09 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2400 0.00000 0.0 1.5 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.841 sec.
2401 0.00000 0.0 1.4 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
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2405 0.00000 0.0 1.2 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2406 0.00000 0.0 1.2 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
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2412 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2413 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2414 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
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2416 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2417 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 *******
2418 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20334 -17.20333 0.0000 0.0000 -0.0023 *******
2419 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.20333 0.0000 0.0000 -0.0023 *******
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2422 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2423 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2424 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2425 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2426 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2427 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2428 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2429 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2430
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20334 Hartree a.u.
kinetic energy = 7.85010 Hartree a.u.
electrostatic energy = -22.94612 Hartree a.u.
esr = 0.12295 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41951 Hartree a.u.
n-l pseudopotential energy = 4.51499 Hartree a.u.
exchange-correlation energy = -4.20280 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.27 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107394E+01 0.168205E+00 0.134788E+01
H 0.339152E+00 -0.112448E+01 -0.117427E+01
O -0.396590E+00 -0.416257E+00 0.376133E+00
ATOMIC_VELOCITIES
H -0.134094E-04 0.301302E-04 0.308174E-06
H -0.179891E-04 -0.322079E-04 0.695374E-05
O 0.197806E-05 0.130892E-06 -0.457491E-06
Forces acting on atoms (au):
H 0.345432E-03 -0.175992E-03 -0.423075E-03
H 0.540578E-03 0.128953E-03 0.170504E-03
O -0.535663E-03 0.132548E-03 0.206667E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.24 0.9279
2 0.01 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2430 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.773 sec.
2431 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2432 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2433 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
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2435 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2436 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2437 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2438 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2439 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
2440 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 *******
in while: event_index 10
========================================
EMPLOY RULES:
CURRENT_NFI= 2441
event_index= 10
event_step== 2441
========================================
RULE EVENT: isave 500
RULE EVENT: iprint 900
RULE EVENT: electron_damping 0.150000000000000
RULE EVENT: ion_temperature
NOSE
RULE EVENT: tempw 800.000000000000
in while after: event_index 11
2441 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0023 *******
2442 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0024 *******
2443 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0024 *******
2444 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0025 *******
2445 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0025 *******
2446 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0026 *******
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2449 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0027 *******
2450 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0028 *******
2451 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0028 *******
2452 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0029 *******
2453 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0029 *******
2454 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0030 *******
2455 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0030 *******
2456 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0031 *******
2457 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0031 *******
2458 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 *******
2459 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 *******
* Physical Quantities at step: 2460
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20334 Hartree a.u.
kinetic energy = 7.85022 Hartree a.u.
electrostatic energy = -22.94616 Hartree a.u.
esr = 0.12301 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41965 Hartree a.u.
n-l pseudopotential energy = 4.51511 Hartree a.u.
exchange-correlation energy = -4.20286 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.27 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107334E+01 0.170698E+00 0.134709E+01
H 0.338478E+00 -0.112727E+01 -0.117325E+01
O -0.396509E+00 -0.416238E+00 0.376118E+00
ATOMIC_VELOCITIES
H -0.113034E-05 0.274371E-04 -0.169607E-04
H 0.101885E-05 -0.317205E-04 0.159083E-04
O 0.702382E-08 0.269845E-06 0.663025E-07
Forces acting on atoms (au):
H 0.206052E-03 -0.123271E-03 -0.191103E-03
H 0.284954E-03 0.124193E-03 0.880622E-04
O -0.512094E-03 0.103957E-03 0.148798E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.22 0.9271
2 0.00 0.0145
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2460 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 *******
writing restart file: .//cp_91.save
restart file written in 0.774 sec.
2461 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0033 *******
2462 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0033 *******
2463 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0034 *******
2464 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0034 *******
2465 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0035 *******
2466 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0035 *******
2467 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0036 *******
2468 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0036 *******
2469 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0037 *******
2470 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0037 *******
2471 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0038 *******
2472 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0038 *******
2473 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0039 *******
2474 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0039 *******
2475 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0040 *******
2476 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0040 *******
2477 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0041 *******
2478 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0041 *******
2479 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0042 *******
2480 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0042 *******
2481 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0043 *******
2482 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0043 *******
2483 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 *******
2484 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 *******
2485 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 *******
2486 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0045 *******
2487 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0045 *******
2488 0.00000 0.0 0.7 -17.20335 -17.20335 -17.20334 -17.47426 0.0000 0.0000 -0.0046 *******
2489 0.00000 0.0 0.7 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0046 *******
* Physical Quantities at step: 2490
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20335 Hartree a.u.
kinetic energy = 7.85031 Hartree a.u.
electrostatic energy = -22.94614 Hartree a.u.
esr = 0.12302 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41972 Hartree a.u.
n-l pseudopotential energy = 4.51509 Hartree a.u.
exchange-correlation energy = -4.20288 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.27 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107362E+01 0.173300E+00 0.134499E+01
H 0.339120E+00 -0.113033E+01 -0.117146E+01
O -0.396567E+00 -0.416209E+00 0.376137E+00
ATOMIC_VELOCITIES
H 0.673998E-05 0.309798E-04 -0.288985E-04
H 0.122409E-04 -0.369036E-04 0.235316E-04
O -0.119577E-05 0.373191E-06 0.338109E-06
Forces acting on atoms (au):
H 0.440727E-04 -0.149258E-03 0.547084E-04
H 0.503871E-04 0.180936E-03 -0.626573E-04
O -0.306957E-03 0.102098E-03 0.127489E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.38 0.9273
2 0.01 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2490 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0047 *******
writing restart file: .//cp_91.save
restart file written in 0.924 sec.
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2492 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0048 *******
2493 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0048 *******
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2495 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0049 *******
2496 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0050 *******
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2498 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0051 *******
2499 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0051 *******
2500 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0052 *******
2501 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0052 *******
2502 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0053 *******
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2504 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0054 *******
2505 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0054 *******
2506 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 *******
2507 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 *******
2508 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 *******
2509 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0056 *******
2510 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0056 *******
2511 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0057 *******
2512 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0057 *******
2513 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0058 *******
2514 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0058 *******
2515 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0059 *******
2516 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0059 *******
2517 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0060 *******
2518 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0060 *******
2519 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0061 *******
* Physical Quantities at step: 2520
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20335 Hartree a.u.
kinetic energy = 7.85030 Hartree a.u.
electrostatic energy = -22.94608 Hartree a.u.
esr = 0.12298 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41966 Hartree a.u.
n-l pseudopotential energy = 4.51496 Hartree a.u.
exchange-correlation energy = -4.20286 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107440E+01 0.176392E+00 0.134200E+01
H 0.340502E+00 -0.113403E+01 -0.116906E+01
O -0.396704E+00 -0.416171E+00 0.376175E+00
ATOMIC_VELOCITIES
H 0.973075E-05 0.384889E-04 -0.372777E-04
H 0.174753E-04 -0.462195E-04 0.296122E-04
O -0.171394E-05 0.487017E-06 0.482912E-06
Forces acting on atoms (au):
H -0.116495E-03 -0.222672E-03 0.281913E-03
H -0.167287E-03 0.287895E-03 -0.202463E-03
O -0.134639E-04 0.816904E-04 0.586226E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.61 0.9281
2 0.01 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2520 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0061 *******
writing restart file: .//cp_91.save
restart file written in 0.822 sec.
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2526 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0064 *******
2527 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0065 *******
2528 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0065 *******
2529 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0066 *******
2530 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0066 *******
2531 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 *******
2532 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 *******
2533 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 *******
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2535 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0068 *******
2536 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0069 *******
2537 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0069 *******
2538 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0070 *******
2539 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0070 *******
2540 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0071 *******
2541 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0071 *******
2542 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0072 *******
2543 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0072 *******
2544 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0073 *******
2545 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0073 *******
2546 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0074 *******
2547 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0074 *******
2548 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0075 *******
2549 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0075 *******
* Physical Quantities at step: 2550
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20335 Hartree a.u.
kinetic energy = 7.85023 Hartree a.u.
electrostatic energy = -22.94601 Hartree a.u.
esr = 0.12292 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41957 Hartree a.u.
n-l pseudopotential energy = 4.51479 Hartree a.u.
exchange-correlation energy = -4.20280 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107524E+01 0.180395E+00 0.133835E+01
H 0.342089E+00 -0.113882E+01 -0.116611E+01
O -0.396856E+00 -0.416122E+00 0.376219E+00
ATOMIC_VELOCITIES
H 0.807842E-05 0.516215E-04 -0.434655E-04
H 0.168448E-04 -0.611845E-04 0.362849E-04
O -0.157013E-05 0.602450E-06 0.452364E-06
Forces acting on atoms (au):
H -0.201996E-03 -0.363495E-03 0.499004E-03
H -0.320111E-03 0.476790E-03 -0.341530E-03
O 0.222478E-03 0.435586E-04 -0.284091E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.96 0.9290
2 0.01 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2550 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0076 *******
writing restart file: .//cp_91.save
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2551 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0076 *******
2552 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0077 *******
2553 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0077 *******
2554 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 *******
2555 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 *******
2556 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 *******
2557 0.00000 0.0 2.2 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0079 *******
2558 0.00000 0.0 2.2 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0079 *******
2559 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0080 *******
2560 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0080 *******
2561 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0081 *******
2562 0.00000 0.0 2.4 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0081 *******
2563 0.00000 0.0 2.4 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0082 *******
2564 0.00000 0.0 2.5 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0082 *******
2565 0.00000 0.0 2.5 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0083 *******
2566 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0083 *******
2567 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0084 *******
2568 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0084 *******
2569 0.00000 0.0 2.7 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0085 *******
2570 0.00000 0.0 2.7 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0085 *******
2571 0.00000 0.0 2.8 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0086 *******
2572 0.00000 0.0 2.9 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0086 *******
2573 0.00000 0.0 2.9 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0087 *******
2574 0.00000 0.0 3.0 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0087 *******
2575 0.00000 0.0 3.0 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0088 *******
2576 0.00000 0.0 3.1 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0088 *******
2577 0.00000 0.0 3.2 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0089 *******
2578 0.00000 0.0 3.2 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0089 *******
2579 0.00000 0.0 3.3 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0089 *******
* Physical Quantities at step: 2580
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20336 Hartree a.u.
kinetic energy = 7.85016 Hartree a.u.
electrostatic energy = -22.94595 Hartree a.u.
esr = 0.12287 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41948 Hartree a.u.
n-l pseudopotential energy = 4.51467 Hartree a.u.
exchange-correlation energy = -4.20276 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.25 -8.62 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107575E+01 0.185948E+00 0.133419E+01
H 0.343379E+00 -0.114532E+01 -0.116246E+01
O -0.396970E+00 -0.416062E+00 0.376251E+00
ATOMIC_VELOCITIES
H 0.274605E-05 0.736256E-04 -0.490998E-04
H 0.110368E-04 -0.852684E-04 0.454909E-04
O -0.868298E-06 0.733479E-06 0.227353E-06
Forces acting on atoms (au):
H -0.202478E-03 -0.635442E-03 0.686048E-03
H -0.357243E-03 0.795042E-03 -0.515121E-03
O 0.356600E-03 0.173966E-04 -0.606424E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.67 0.9296
2 0.00 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2580 0.00000 0.0 3.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0090 *******
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2581 0.00000 0.0 3.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0090 *******
2582 0.00000 0.0 3.5 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0091 *******
2583 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0091 *******
2584 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0092 *******
2585 0.00000 0.0 3.7 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0092 *******
2586 0.00000 0.0 3.8 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0093 *******
2587 0.00000 0.0 3.9 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0093 *******
2588 0.00000 0.0 4.0 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0094 *******
2589 0.00000 0.0 4.1 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0094 *******
2590 0.00000 0.0 4.2 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0095 *******
2591 0.00000 0.0 4.3 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0095 *******
2592 0.00000 0.0 4.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0096 *******
2593 0.00000 0.0 4.5 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0096 *******
2594 0.00000 0.0 4.6 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0097 *******
2595 0.00000 0.0 4.7 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0097 *******
2596 0.00000 0.0 4.8 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0098 *******
2597 0.00000 0.0 4.9 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0098 *******
2598 0.00000 0.0 5.0 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 *******
2599 0.00000 0.0 5.1 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 *******
2600 0.00000 0.0 5.3 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 *******
2601 0.00000 0.0 5.4 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0100 *******
2602 0.00000 0.0 5.5 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0100 *******
2603 0.00000 0.0 5.7 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0101 *******
2604 0.00000 0.0 5.8 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0101 *******
2605 0.00000 0.0 5.9 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0102 *******
2606 0.00000 0.0 6.1 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0102 *******
2607 0.00000 0.0 6.3 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0103 *******
2608 0.00000 0.0 6.4 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0103 *******
2609 0.00000 0.0 6.6 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0104 *******
* Physical Quantities at step: 2610
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20336 Hartree a.u.
kinetic energy = 7.85008 Hartree a.u.
electrostatic energy = -22.94596 Hartree a.u.
esr = 0.12284 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41939 Hartree a.u.
n-l pseudopotential energy = 4.51463 Hartree a.u.
exchange-correlation energy = -4.20272 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.25 -8.62 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107562E+01 0.194076E+00 0.132941E+01
H 0.343957E+00 -0.115464E+01 -0.115775E+01
O -0.396998E+00 -0.415987E+00 0.376256E+00
ATOMIC_VELOCITIES
H -0.642711E-05 0.110143E-03 -0.582463E-04
H 0.127496E-05 -0.125442E-03 0.605723E-04
O 0.324579E-06 0.963813E-06 -0.146537E-06
Forces acting on atoms (au):
H -0.110750E-03 -0.114118E-02 0.847194E-03
H -0.255379E-03 0.135312E-02 -0.743202E-03
O 0.355010E-03 -0.847013E-05 -0.411492E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.38 0.9297
2 0.00 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2610 0.00000 0.0 6.8 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0104 *******
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restart file written in 0.780 sec.
2611 0.00000 0.0 6.9 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0105 *******
2612 0.00000 0.0 7.1 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0105 *******
2613 0.00000 0.0 7.3 -17.20336 -17.20336 -17.20333 -17.47433 0.0000 0.0000 -0.0106 *******
2614 0.00000 0.0 7.5 -17.20336 -17.20336 -17.20333 -17.47433 0.0000 0.0000 -0.0106 *******
2615 0.00000 0.0 7.7 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0107 *******
2616 0.00000 0.0 7.9 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0107 *******
2617 0.00000 0.0 8.2 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0108 *******
2618 0.00000 0.0 8.4 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0108 *******
2619 0.00000 0.0 8.6 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0109 *******
2620 0.00000 0.0 8.9 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0109 *******
2621 0.00000 0.0 9.1 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0109 *******
2622 0.00000 0.0 9.4 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0110 *******
2623 0.00000 0.0 9.7 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0110 *******
2624 0.00000 0.0 9.9 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0111 *******
2625 0.00000 0.0 10.2 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0111 *******
2626 0.00000 0.0 10.5 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0112 *******
2627 0.00000 0.0 10.9 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0112 *******
2628 0.00000 0.0 11.2 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0113 *******
2629 0.00000 0.0 11.5 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0113 *******
2630 0.00000 0.0 11.9 -17.20336 -17.20336 -17.20331 -17.47436 0.0000 0.0000 -0.0114 *******
2631 0.00000 0.0 12.2 -17.20336 -17.20336 -17.20331 -17.47436 0.0000 0.0000 -0.0114 *******
2632 0.00000 0.0 12.6 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0115 *******
2633 0.00000 0.0 13.0 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0115 *******
2634 0.00000 0.0 13.4 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0116 *******
2635 0.00000 0.0 13.8 -17.20336 -17.20336 -17.20330 -17.47437 0.0000 0.0000 -0.0116 *******
2636 0.00000 0.0 14.2 -17.20336 -17.20336 -17.20330 -17.47437 0.0000 0.0000 -0.0117 *******
2637 0.00000 0.0 14.7 -17.20336 -17.20336 -17.20329 -17.47437 0.0000 0.0000 -0.0117 *******
2638 0.00000 0.0 15.2 -17.20336 -17.20336 -17.20329 -17.47437 0.0000 0.0000 -0.0118 *******
2639 0.00000 0.0 15.6 -17.20336 -17.20336 -17.20329 -17.47438 0.0000 0.0000 -0.0118 *******
* Physical Quantities at step: 2640
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20336 Hartree a.u.
kinetic energy = 7.84998 Hartree a.u.
electrostatic energy = -22.94605 Hartree a.u.
esr = 0.12282 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41929 Hartree a.u.
n-l pseudopotential energy = 4.51471 Hartree a.u.
exchange-correlation energy = -4.20271 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.26 -8.61 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107445E+01 0.206554E+00 0.132335E+01
H 0.343533E+00 -0.116879E+01 -0.115113E+01
O -0.396897E+00 -0.415882E+00 0.376220E+00
ATOMIC_VELOCITIES
H -0.203751E-04 0.173203E-03 -0.796699E-04
H -0.109461E-04 -0.195904E-03 0.902591E-04
O 0.197319E-05 0.143019E-05 -0.667108E-06
Forces acting on atoms (au):
H 0.118775E-03 -0.204969E-02 0.107301E-02
H -0.826564E-05 0.236038E-02 -0.110283E-02
O 0.142338E-03 -0.650903E-04 0.631429E-05
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 8.07 0.9292
2 0.02 0.0147
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2640 0.00000 0.0 16.2 -17.20336 -17.20336 -17.20329 -17.47438 0.0000 0.0000 -0.0118 *******
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restart file written in 0.779 sec.
2641 0.00001 0.0 16.7 -17.20336 -17.20336 -17.20328 -17.47438 0.0000 0.0000 -0.0119 *******
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2643 0.00001 0.0 17.8 -17.20336 -17.20336 -17.20328 -17.47439 0.0000 0.0000 -0.0120 *******
2644 0.00001 0.0 18.4 -17.20336 -17.20336 -17.20328 -17.47439 0.0000 0.0000 -0.0120 *******
2645 0.00001 0.0 19.0 -17.20336 -17.20336 -17.20327 -17.47440 0.0000 0.0000 -0.0121 *******
2646 0.00001 0.0 19.6 -17.20336 -17.20336 -17.20327 -17.47440 0.0000 0.0000 -0.0121 *******
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2648 0.00001 0.0 21.0 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0122 *******
2649 0.00001 0.0 21.7 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0123 *******
2650 0.00001 0.0 22.4 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0123 *******
2651 0.00001 0.0 23.2 -17.20336 -17.20336 -17.20325 -17.47442 0.0000 0.0000 -0.0124 *******
2652 0.00001 0.0 24.0 -17.20336 -17.20336 -17.20325 -17.47442 0.0000 0.0000 -0.0124 *******
2653 0.00001 0.0 24.8 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 *******
2654 0.00001 0.0 25.7 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 *******
2655 0.00001 0.0 26.6 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 *******
2656 0.00001 0.0 27.5 -17.20336 -17.20336 -17.20323 -17.47444 0.0000 0.0000 -0.0126 *******
2657 0.00001 0.0 28.5 -17.20336 -17.20336 -17.20323 -17.47444 0.0000 0.0000 -0.0126 *******
2658 0.00001 0.0 29.5 -17.20336 -17.20336 -17.20322 -17.47445 0.0000 0.0000 -0.0127 *******
2659 0.00001 0.0 30.6 -17.20336 -17.20336 -17.20321 -17.47445 0.0000 0.0000 -0.0127 *******
2660 0.00001 0.0 31.7 -17.20336 -17.20336 -17.20321 -17.47446 0.0000 0.0000 -0.0128 *******
2661 0.00001 0.0 32.9 -17.20336 -17.20336 -17.20320 -17.47447 0.0000 0.0000 -0.0128 *******
2662 0.00001 0.0 34.1 -17.20336 -17.20336 -17.20320 -17.47447 0.0000 0.0000 -0.0129 *******
2663 0.00001 0.0 35.3 -17.20336 -17.20336 -17.20319 -17.47448 0.0000 0.0000 -0.0129 *******
2664 0.00001 0.0 36.6 -17.20336 -17.20336 -17.20318 -17.47448 0.0000 0.0000 -0.0130 *******
2665 0.00001 0.0 38.0 -17.20336 -17.20336 -17.20318 -17.47449 0.0000 0.0000 -0.0130 *******
2666 0.00001 0.0 39.4 -17.20336 -17.20336 -17.20317 -17.47450 0.0000 0.0000 -0.0131 *******
2667 0.00001 0.0 40.9 -17.20336 -17.20336 -17.20316 -17.47450 0.0000 0.0000 -0.0131 *******
2668 0.00001 0.0 42.5 -17.20336 -17.20336 -17.20315 -17.47451 0.0000 0.0000 -0.0131 *******
2669 0.00001 0.0 44.1 -17.20335 -17.20335 -17.20315 -17.47452 0.0000 0.0000 -0.0132 *******
* Physical Quantities at step: 2670
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20335 Hartree a.u.
kinetic energy = 7.84985 Hartree a.u.
electrostatic energy = -22.94626 Hartree a.u.
esr = 0.12283 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41917 Hartree a.u.
n-l pseudopotential energy = 4.51495 Hartree a.u.
exchange-correlation energy = -4.20272 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.26 -8.60 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107177E+01 0.226856E+00 0.131418E+01
H 0.341987E+00 -0.119174E+01 -0.114048E+01
O -0.396631E+00 -0.415715E+00 0.376127E+00
ATOMIC_VELOCITIES
H -0.403336E-04 0.290934E-03 -0.131781E-03
H -0.230749E-04 -0.329008E-03 0.155055E-03
O 0.399465E-05 0.239858E-05 -0.146622E-05
Forces acting on atoms (au):
H 0.521169E-03 -0.374670E-02 0.158713E-02
H 0.377890E-03 0.425586E-02 -0.183787E-02
O -0.297586E-03 -0.178847E-03 0.116497E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 22.87 0.9285
2 0.07 0.0147
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2670 0.00001 0.0 45.8 -17.20335 -17.20335 -17.20314 -17.47452 0.0000 0.0000 -0.0132 *******
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restart file written in 0.828 sec.
2671 0.00001 0.0 47.6 -17.20335 -17.20335 -17.20313 -17.47453 0.0000 0.0000 -0.0133 *******
2672 0.00001 0.0 49.4 -17.20335 -17.20335 -17.20312 -17.47454 0.0000 0.0000 -0.0133 *******
2673 0.00001 0.0 51.4 -17.20335 -17.20335 -17.20311 -17.47455 0.0000 0.0000 -0.0134 *******
2674 0.00001 0.0 53.4 -17.20335 -17.20335 -17.20310 -17.47456 0.0000 0.0000 -0.0134 *******
2675 0.00002 0.0 55.5 -17.20335 -17.20335 -17.20308 -17.47457 0.0000 0.0000 -0.0135 *******
2676 0.00002 0.0 57.7 -17.20335 -17.20335 -17.20307 -17.47458 0.0000 0.0000 -0.0135 *******
2677 0.00002 0.0 60.0 -17.20335 -17.20335 -17.20306 -17.47459 0.0000 0.0000 -0.0135 *******
2678 0.00002 0.0 62.4 -17.20334 -17.20334 -17.20305 -17.47460 0.0000 0.0000 -0.0136 *******
2679 0.00002 0.0 64.9 -17.20334 -17.20334 -17.20303 -17.47461 0.0000 0.0000 -0.0136 *******
2680 0.00002 0.0 67.6 -17.20334 -17.20334 -17.20302 -17.47462 0.0000 0.0000 -0.0137 *******
2681 0.00002 0.0 70.4 -17.20334 -17.20334 -17.20300 -17.47463 0.0000 0.0000 -0.0137 *******
2682 0.00002 0.0 73.3 -17.20334 -17.20334 -17.20299 -17.47464 0.0000 0.0000 -0.0138 *******
2683 0.00002 0.0 76.3 -17.20333 -17.20333 -17.20297 -17.47465 0.0000 0.0000 -0.0138 *******
2684 0.00002 0.0 79.5 -17.20333 -17.20333 -17.20295 -17.47466 0.0000 0.0000 -0.0139 *******
2685 0.00002 0.0 82.8 -17.20333 -17.20333 -17.20294 -17.47468 0.0000 0.0000 -0.0139 *******
2686 0.00002 0.0 86.3 -17.20333 -17.20333 -17.20292 -17.47469 0.0000 0.0000 -0.0139 *******
2687 0.00002 0.0 89.9 -17.20332 -17.20332 -17.20290 -17.47471 0.0000 0.0000 -0.0140 *******
2688 0.00003 0.0 93.7 -17.20332 -17.20332 -17.20288 -17.47472 0.0000 0.0000 -0.0140 *******
2689 0.00003 0.0 97.8 -17.20332 -17.20332 -17.20285 -17.47474 0.0000 0.0000 -0.0141 *******
2690 0.00003 0.0 102.0 -17.20332 -17.20332 -17.20283 -17.47475 0.0000 0.0000 -0.0141 *******
2691 0.00003 0.0 106.4 -17.20331 -17.20331 -17.20281 -17.47477 0.0000 0.0000 -0.0142 *******
2692 0.00003 0.0 111.0 -17.20331 -17.20331 -17.20278 -17.47479 0.0000 0.0000 -0.0142 *******
2693 0.00003 0.0 115.8 -17.20331 -17.20331 -17.20276 -17.47480 0.0000 0.0000 -0.0142 *******
2694 0.00003 0.0 120.9 -17.20330 -17.20330 -17.20273 -17.47482 0.0000 0.0000 -0.0143 *******
2695 0.00003 0.0 126.3 -17.20330 -17.20330 -17.20270 -17.47484 0.0000 0.0000 -0.0143 *******
2696 0.00004 0.0 131.9 -17.20329 -17.20329 -17.20267 -17.47486 0.0000 0.0000 -0.0144 *******
2697 0.00004 0.0 137.8 -17.20329 -17.20329 -17.20263 -17.47488 0.0000 0.0000 -0.0144 *******
2698 0.00004 0.0 143.9 -17.20328 -17.20328 -17.20260 -17.47491 0.0000 0.0000 -0.0144 *******
2699 0.00004 0.0 150.4 -17.20328 -17.20328 -17.20256 -17.47493 0.0000 0.0000 -0.0145 *******
* Physical Quantities at step: 2700
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20327 Hartree a.u.
kinetic energy = 7.84955 Hartree a.u.
electrostatic energy = -22.94669 Hartree a.u.
esr = 0.12278 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41877 Hartree a.u.
n-l pseudopotential energy = 4.51534 Hartree a.u.
exchange-correlation energy = -4.20270 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.28 -8.59 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.106684E+01 0.262469E+00 0.129739E+01
H 0.339540E+00 -0.123212E+01 -0.112071E+01
O -0.396167E+00 -0.415414E+00 0.375939E+00
ATOMIC_VELOCITIES
H -0.724443E-04 0.529848E-03 -0.260704E-03
H -0.297186E-04 -0.602663E-03 0.306335E-03
O 0.643612E-05 0.458726E-05 -0.287464E-05
Forces acting on atoms (au):
H 0.110490E-02 -0.715809E-02 0.290139E-02
H 0.835370E-03 0.810674E-02 -0.351843E-02
O -0.801701E-03 -0.421191E-03 0.287051E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 78.51 0.9303
2 0.22 0.0147
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2700 0.00004 0.0 157.2 -17.20327 -17.20327 -17.20253 -17.47495 0.0000 0.0000 -0.0145 *******
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2701 0.00004 0.0 164.4 -17.20327 -17.20327 -17.20249 -17.47498 0.0000 0.0000 -0.0146 *******
2702 0.00005 0.0 171.9 -17.20326 -17.20326 -17.20244 -17.47500 0.0000 0.0000 -0.0146 *******
2703 0.00005 0.0 179.8 -17.20325 -17.20325 -17.20240 -17.47503 0.0000 0.0000 -0.0146 *******
2704 0.00005 0.0 188.1 -17.20325 -17.20325 -17.20235 -17.47506 0.0000 0.0000 -0.0147 *******
2705 0.00005 0.0 196.9 -17.20324 -17.20324 -17.20231 -17.47509 0.0000 0.0000 -0.0147 *******
2706 0.00005 0.0 206.0 -17.20323 -17.20323 -17.20225 -17.47512 0.0000 0.0000 -0.0147 *******
2707 0.00006 0.0 215.7 -17.20323 -17.20323 -17.20220 -17.47515 0.0000 0.0000 -0.0148 *******
2708 0.00006 0.0 225.8 -17.20322 -17.20322 -17.20214 -17.47519 0.0000 0.0000 -0.0148 *******
2709 0.00006 0.0 236.5 -17.20321 -17.20321 -17.20208 -17.47522 0.0000 0.0000 -0.0148 *******
2710 0.00006 0.0 247.7 -17.20319 -17.20319 -17.20202 -17.47525 0.0000 0.0000 -0.0149 *******
2711 0.00007 0.0 259.5 -17.20318 -17.20318 -17.20195 -17.47529 0.0000 0.0000 -0.0149 *******
2712 0.00007 0.0 271.9 -17.20317 -17.20317 -17.20188 -17.47533 0.0000 0.0000 -0.0149 *******
2713 0.00007 0.0 285.0 -17.20316 -17.20316 -17.20181 -17.47538 0.0000 0.0000 -0.0150 *******
2714 0.00008 0.0 298.7 -17.20315 -17.20315 -17.20173 -17.47542 0.0000 0.0000 -0.0150 *******
2715 0.00008 0.0 313.1 -17.20314 -17.20314 -17.20165 -17.47547 0.0000 0.0000 -0.0150 *******
2716 0.00008 0.0 328.3 -17.20313 -17.20313 -17.20157 -17.47551 0.0000 0.0000 -0.0151 *******
2717 0.00009 0.0 344.4 -17.20311 -17.20311 -17.20148 -17.47556 0.0000 0.0000 -0.0151 *******
2718 0.00009 0.0 361.2 -17.20310 -17.20310 -17.20138 -17.47562 0.0000 0.0000 -0.0151 *******
2719 0.00010 0.0 378.9 -17.20308 -17.20308 -17.20128 -17.47567 0.0000 0.0000 -0.0151 *******
2720 0.00010 0.0 397.6 -17.20306 -17.20306 -17.20118 -17.47573 0.0000 0.0000 -0.0152 *******
2721 0.00011 0.0 417.2 -17.20305 -17.20305 -17.20107 -17.47579 0.0000 0.0000 -0.0152 *******
2722 0.00011 0.0 437.8 -17.20303 -17.20303 -17.20095 -17.47586 0.0000 0.0000 -0.0152 *******
2723 0.00012 0.0 459.6 -17.20301 -17.20301 -17.20083 -17.47592 0.0000 0.0000 -0.0152 *******
2724 0.00012 0.0 482.4 -17.20299 -17.20299 -17.20070 -17.47599 0.0000 0.0000 -0.0153 *******
2725 0.00013 0.0 506.5 -17.20297 -17.20297 -17.20056 -17.47607 0.0000 0.0000 -0.0153 *******
2726 0.00013 0.0 531.8 -17.20295 -17.20295 -17.20042 -17.47614 0.0000 0.0000 -0.0153 *******
2727 0.00014 0.0 558.4 -17.20292 -17.20292 -17.20027 -17.47622 0.0000 0.0000 -0.0153 *******
2728 0.00015 0.0 586.4 -17.20290 -17.20290 -17.20011 -17.47631 0.0000 0.0000 -0.0153 *******
2729 0.00016 0.0 615.8 -17.20287 -17.20287 -17.19994 -17.47640 0.0000 0.0000 -0.0153 *******
* Physical Quantities at step: 2730
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20284 Hartree a.u.
kinetic energy = 7.84838 Hartree a.u.
electrostatic energy = -22.94772 Hartree a.u.
esr = 0.12231 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41685 Hartree a.u.
n-l pseudopotential energy = 4.51574 Hartree a.u.
exchange-correlation energy = -4.20239 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.30 -8.55 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105767E+01 0.330257E+00 0.126150E+01
H 0.337093E+00 -0.130959E+01 -0.107875E+01
O -0.395435E+00 -0.414804E+00 0.375557E+00
ATOMIC_VELOCITIES
H -0.141774E-03 0.104056E-02 -0.586707E-03
H -0.211610E-04 -0.119354E-02 0.684387E-03
O 0.102647E-04 0.963775E-05 -0.615374E-05
Forces acting on atoms (au):
H 0.192869E-02 -0.145092E-01 0.631437E-02
H 0.112726E-02 0.165666E-01 -0.743561E-02
O -0.695478E-03 -0.116783E-02 0.249456E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 323.04 0.9457
2 0.72 0.0147
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2730 0.00016 0.0 646.8 -17.20284 -17.20284 -17.19977 -17.47649 0.0000 0.0000 -0.0153 *******
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2731 0.00017 0.0 679.4 -17.20281 -17.20281 -17.19959 -17.47659 0.0000 0.0000 -0.0153 *******
2732 0.00018 0.0 713.6 -17.20278 -17.20278 -17.19939 -17.47669 0.0000 0.0000 -0.0154 *******
2733 0.00019 0.0 749.5 -17.20275 -17.20275 -17.19919 -17.47680 0.0000 0.0000 -0.0154 *******
2734 0.00020 0.0 787.3 -17.20271 -17.20271 -17.19897 -17.47691 0.0000 0.0000 -0.0154 *******
2735 0.00021 0.0 827.0 -17.20268 -17.20268 -17.19875 -17.47703 0.0000 0.0000 -0.0154 *******
2736 0.00022 0.0 868.6 -17.20264 -17.20264 -17.19851 -17.47715 0.0000 0.0000 -0.0154 *******
2737 0.00023 0.0 912.3 -17.20260 -17.20260 -17.19827 -17.47729 0.0000 0.0000 -0.0153 *******
2738 0.00024 0.0 958.2 -17.20256 -17.20256 -17.19800 -17.47742 0.0000 0.0000 -0.0153 *******
2739 0.00025 0.0 1006.2 -17.20251 -17.20251 -17.19773 -17.47757 0.0000 0.0000 -0.0153 *******
2740 0.00026 0.0 1056.6 -17.20246 -17.20246 -17.19744 -17.47772 0.0000 0.0000 -0.0153 *******
2741 0.00028 0.0 1109.4 -17.20241 -17.20241 -17.19714 -17.47788 0.0000 0.0000 -0.0153 *******
2742 0.00029 0.0 1164.7 -17.20236 -17.20236 -17.19683 -17.47804 0.0000 0.0000 -0.0153 *******
2743 0.00031 0.0 1222.5 -17.20230 -17.20230 -17.19650 -17.47822 0.0000 0.0000 -0.0153 *******
2744 0.00032 0.0 1283.0 -17.20225 -17.20225 -17.19615 -17.47840 0.0000 0.0000 -0.0152 *******
2745 0.00034 0.0 1346.2 -17.20218 -17.20218 -17.19579 -17.47859 0.0000 0.0000 -0.0152 *******
2746 0.00035 0.0 1412.1 -17.20212 -17.20212 -17.19541 -17.47879 0.0000 0.0000 -0.0152 *******
2747 0.00037 0.0 1481.0 -17.20205 -17.20205 -17.19502 -17.47901 0.0000 0.0000 -0.0151 *******
2748 0.00039 0.0 1552.7 -17.20198 -17.20198 -17.19461 -17.47923 0.0000 0.0000 -0.0151 *******
2749 0.00041 0.0 1627.4 -17.20191 -17.20191 -17.19418 -17.47946 0.0000 0.0000 -0.0150 *******
2750 0.00043 0.0 1705.1 -17.20183 -17.20183 -17.19373 -17.47971 0.0000 0.0000 -0.0150 *******
2751 0.00045 0.0 1785.9 -17.20175 -17.20175 -17.19326 -17.47997 0.0000 0.0000 -0.0149 *******
2752 0.00047 0.0 1869.8 -17.20166 -17.20166 -17.19278 -17.48024 0.0000 0.0000 -0.0149 *******
2753 0.00050 0.0 1956.7 -17.20157 -17.20157 -17.19228 -17.48052 0.0000 0.0000 -0.0148 *******
2754 0.00052 0.0 2046.7 -17.20148 -17.20148 -17.19176 -17.48082 0.0000 0.0000 -0.0147 *******
2755 0.00054 0.0 2139.8 -17.20138 -17.20138 -17.19122 -17.48113 0.0000 0.0000 -0.0146 *******
2756 0.00057 0.0 2235.8 -17.20128 -17.20128 -17.19066 -17.48145 0.0000 0.0000 -0.0146 *******
2757 0.00060 0.0 2334.8 -17.20117 -17.20117 -17.19008 -17.48180 0.0000 0.0000 -0.0145 *******
2758 0.00063 0.0 2436.7 -17.20106 -17.20106 -17.18949 -17.48215 0.0000 0.0000 -0.0144 *******
2759 0.00066 0.0 2541.3 -17.20095 -17.20095 -17.18887 -17.48253 0.0000 0.0000 -0.0143 *******
* Physical Quantities at step: 2760
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20083 Hartree a.u.
kinetic energy = 7.84317 Hartree a.u.
electrostatic energy = -22.95073 Hartree a.u.
esr = 0.11983 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40809 Hartree a.u.
n-l pseudopotential energy = 4.51537 Hartree a.u.
exchange-correlation energy = -4.20056 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.40 -12.31 -8.47 -6.49
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.103787E+01 0.463777E+00 0.117868E+01
H 0.336322E+00 -0.146318E+01 -0.981406E+00
O -0.394139E+00 -0.413540E+00 0.374642E+00
ATOMIC_VELOCITIES
H -0.328829E-03 0.199133E-02 -0.134268E-02
H 0.481819E-05 -0.229294E-02 0.159487E-02
O 0.204122E-04 0.190012E-04 -0.158880E-04
Forces acting on atoms (au):
H 0.301485E-02 -0.299529E-01 0.142141E-01
H 0.675406E-03 0.346608E-01 -0.160780E-01
O 0.268879E-02 -0.359579E-02 -0.839537E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1322.69 1.0219
2 3.16 0.0148
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2760 0.00069 0.0 2648.5 -17.20083 -17.20083 -17.18825 -17.48292 0.0000 0.0000 -0.0142 *******
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2761 0.00072 0.0 2758.2 -17.20070 -17.20070 -17.18760 -17.48333 0.0000 0.0000 -0.0141 *******
2762 0.00075 0.0 2870.1 -17.20057 -17.20057 -17.18694 -17.48376 0.0000 0.0000 -0.0139 *******
2763 0.00078 0.0 2984.1 -17.20044 -17.20044 -17.18627 -17.48421 0.0000 0.0000 -0.0138 *******
2764 0.00082 0.0 3099.8 -17.20030 -17.20030 -17.18558 -17.48468 0.0000 0.0000 -0.0137 *******
2765 0.00085 0.0 3216.9 -17.20016 -17.20016 -17.18488 -17.48517 0.0000 0.0000 -0.0135 *******
2766 0.00089 0.0 3335.2 -17.20001 -17.20001 -17.18417 -17.48568 0.0000 0.0000 -0.0134 *******
2767 0.00093 0.0 3454.3 -17.19986 -17.19986 -17.18345 -17.48621 0.0000 0.0000 -0.0132 *******
2768 0.00097 0.0 3573.8 -17.19971 -17.19971 -17.18273 -17.48677 0.0000 0.0000 -0.0131 *******
2769 0.00101 0.0 3693.2 -17.19955 -17.19955 -17.18201 -17.48735 0.0000 0.0000 -0.0129 *******
2770 0.00105 0.0 3812.0 -17.19939 -17.19939 -17.18128 -17.48795 0.0000 0.0000 -0.0127 *******
2771 0.00109 0.0 3929.8 -17.19922 -17.19922 -17.18055 -17.48858 0.0000 0.0000 -0.0125 *******
2772 0.00113 0.0 4046.1 -17.19905 -17.19905 -17.17983 -17.48923 0.0000 0.0000 -0.0123 *******
2773 0.00117 0.0 4160.2 -17.19888 -17.19888 -17.17912 -17.48991 0.0000 0.0000 -0.0121 *******
2774 0.00121 0.0 4271.6 -17.19871 -17.19871 -17.17842 -17.49061 0.0000 0.0000 -0.0119 *******
2775 0.00126 0.0 4379.7 -17.19853 -17.19853 -17.17773 -17.49133 0.0000 0.0000 -0.0117 *******
2776 0.00130 0.0 4484.0 -17.19835 -17.19835 -17.17705 -17.49208 0.0000 0.0000 -0.0115 *******
2777 0.00134 0.0 4583.6 -17.19817 -17.19817 -17.17640 -17.49286 0.0000 0.0000 -0.0113 *******
2778 0.00138 0.0 4678.2 -17.19800 -17.19800 -17.17577 -17.49367 0.0000 0.0000 -0.0111 *******
2779 0.00143 0.0 4767.0 -17.19782 -17.19782 -17.17517 -17.49450 0.0000 0.0000 -0.0108 *******
2780 0.00147 0.0 4849.5 -17.19764 -17.19764 -17.17461 -17.49535 0.0000 0.0000 -0.0106 *******
2781 0.00151 0.0 4925.1 -17.19746 -17.19746 -17.17407 -17.49623 0.0000 0.0000 -0.0103 *******
2782 0.00155 0.0 4993.3 -17.19729 -17.19729 -17.17357 -17.49714 0.0000 0.0000 -0.0101 *******
2783 0.00159 0.0 5053.5 -17.19712 -17.19712 -17.17312 -17.49807 0.0000 0.0000 -0.0098 *******
2784 0.00163 0.0 5105.3 -17.19695 -17.19695 -17.17271 -17.49902 0.0000 0.0000 -0.0096 *******
2785 0.00167 0.0 5148.3 -17.19679 -17.19679 -17.17234 -17.50000 0.0000 0.0000 -0.0093 *******
2786 0.00170 0.0 5182.2 -17.19664 -17.19664 -17.17202 -17.50100 0.0000 0.0000 -0.0091 *******
2787 0.00173 0.0 5206.5 -17.19649 -17.19649 -17.17175 -17.50202 0.0000 0.0000 -0.0088 *******
2788 0.00177 0.0 5221.3 -17.19634 -17.19634 -17.17154 -17.50306 0.0000 0.0000 -0.0085 *******
2789 0.00180 0.0 5226.2 -17.19621 -17.19621 -17.17138 -17.50412 0.0000 0.0000 -0.0083 *******
* Physical Quantities at step: 2790
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19608 Hartree a.u.
kinetic energy = 7.82575 Hartree a.u.
electrostatic energy = -22.95587 Hartree a.u.
esr = 0.11292 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.38434 Hartree a.u.
n-l pseudopotential energy = 4.51256 Hartree a.u.
exchange-correlation energy = -4.19417 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.23 -12.33 -8.28 -6.42
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.992839E+00 0.676844E+00 0.101364E+01
H 0.336589E+00 -0.170767E+01 -0.780434E+00
O -0.391319E+00 -0.411560E+00 0.372379E+00
ATOMIC_VELOCITIES
H -0.675814E-03 0.245823E-02 -0.221896E-02
H -0.142306E-04 -0.280034E-02 0.277011E-02
O 0.434718E-04 0.215525E-04 -0.347217E-04
Forces acting on atoms (au):
H 0.466030E-02 -0.481484E-01 0.248279E-01
H -0.322504E-03 0.563146E-01 -0.282702E-01
O 0.804854E-02 -0.827723E-02 -0.192123E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2605.15 1.2824
2 10.93 0.0150
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2790 0.00182 0.0 5221.2 -17.19608 -17.19608 -17.17128 -17.50520 0.0000 0.0000 -0.0080 *******
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2791 0.00185 0.0 5206.4 -17.19596 -17.19596 -17.17123 -17.50630 0.0000 0.0000 -0.0077 *******
2792 0.00187 0.0 5181.7 -17.19584 -17.19584 -17.17123 -17.50740 0.0000 0.0000 -0.0075 *******
2793 0.00189 0.0 5147.5 -17.19574 -17.19574 -17.17129 -17.50853 0.0000 0.0000 -0.0072 *******
2794 0.00190 0.0 5103.8 -17.19565 -17.19565 -17.17141 -17.50966 0.0000 0.0000 -0.0069 *******
2795 0.00192 0.0 5051.0 -17.19557 -17.19557 -17.17158 -17.51080 0.0000 0.0000 -0.0067 *******
2796 0.00193 0.0 4989.6 -17.19550 -17.19550 -17.17180 -17.51195 0.0000 0.0000 -0.0064 *******
2797 0.00193 0.0 4919.8 -17.19544 -17.19544 -17.17207 -17.51311 0.0000 0.0000 -0.0062 *******
2798 0.00194 0.0 4842.2 -17.19539 -17.19539 -17.17239 -17.51427 0.0000 0.0000 -0.0059 *******
2799 0.00194 0.0 4757.3 -17.19536 -17.19536 -17.17276 -17.51544 0.0000 0.0000 -0.0057 *******
2800 0.00193 0.0 4665.8 -17.19533 -17.19533 -17.17317 -17.51660 0.0000 0.0000 -0.0055 *******
2801 0.00193 0.0 4568.1 -17.19532 -17.19532 -17.17362 -17.51776 0.0000 0.0000 -0.0052 *******
2802 0.00192 0.0 4465.0 -17.19532 -17.19532 -17.17411 -17.51892 0.0000 0.0000 -0.0050 *******
2803 0.00191 0.0 4357.0 -17.19533 -17.19533 -17.17463 -17.52007 0.0000 0.0000 -0.0048 *******
2804 0.00189 0.0 4244.8 -17.19535 -17.19535 -17.17518 -17.52122 0.0000 0.0000 -0.0046 *******
2805 0.00187 0.0 4129.1 -17.19538 -17.19538 -17.17577 -17.52235 0.0000 0.0000 -0.0044 *******
2806 0.00185 0.0 4010.4 -17.19542 -17.19542 -17.17637 -17.52348 0.0000 0.0000 -0.0042 *******
2807 0.00183 0.0 3889.5 -17.19547 -17.19547 -17.17700 -17.52459 0.0000 0.0000 -0.0040 *******
2808 0.00180 0.0 3767.0 -17.19553 -17.19553 -17.17764 -17.52569 0.0000 0.0000 -0.0038 *******
2809 0.00177 0.0 3643.3 -17.19560 -17.19560 -17.17830 -17.52677 0.0000 0.0000 -0.0036 *******
2810 0.00174 0.0 3519.1 -17.19568 -17.19568 -17.17897 -17.52783 0.0000 0.0000 -0.0035 *******
2811 0.00171 0.0 3394.9 -17.19577 -17.19577 -17.17965 -17.52888 0.0000 0.0000 -0.0033 *******
2812 0.00167 0.0 3271.1 -17.19587 -17.19587 -17.18033 -17.52990 0.0000 0.0000 -0.0032 *******
2813 0.00164 0.0 3148.3 -17.19597 -17.19597 -17.18101 -17.53091 0.0000 0.0000 -0.0030 *******
2814 0.00160 0.0 3026.7 -17.19608 -17.19608 -17.18170 -17.53189 0.0000 0.0000 -0.0029 *******
2815 0.00156 0.0 2906.9 -17.19619 -17.19619 -17.18238 -17.53285 0.0000 0.0000 -0.0028 *******
2816 0.00152 0.0 2789.0 -17.19631 -17.19631 -17.18306 -17.53379 0.0000 0.0000 -0.0026 *******
2817 0.00148 0.0 2673.5 -17.19643 -17.19643 -17.18373 -17.53470 0.0000 0.0000 -0.0025 *******
2818 0.00144 0.0 2560.5 -17.19656 -17.19656 -17.18440 -17.53559 0.0000 0.0000 -0.0024 *******
2819 0.00140 0.0 2450.2 -17.19669 -17.19669 -17.18505 -17.53645 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2820
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19682 Hartree a.u.
kinetic energy = 7.81425 Hartree a.u.
electrostatic energy = -22.95134 Hartree a.u.
esr = 0.11337 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.38378 Hartree a.u.
n-l pseudopotential energy = 4.51471 Hartree a.u.
exchange-correlation energy = -4.19067 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.28 -12.55 -8.21 -6.48
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.927751E+00 0.843086E+00 0.821510E+00
H 0.334171E+00 -0.189361E+01 -0.534242E+00
O -0.387066E+00 -0.410319E+00 0.368972E+00
ATOMIC_VELOCITIES
H -0.657202E-03 0.107277E-02 -0.183851E-02
H -0.215137E-05 -0.115642E-02 0.240114E-02
O 0.415384E-04 0.526964E-05 -0.354450E-04
Forces acting on atoms (au):
H 0.992038E-02 -0.359767E-01 0.248793E-01
H 0.312469E-02 0.411852E-01 -0.322702E-01
O -0.140105E-01 -0.263489E-02 0.599943E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1166.81 1.6660
2 9.24 0.0151
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2820 0.00136 0.0 2342.9 -17.19682 -17.19682 -17.18569 -17.53729 0.0000 0.0000 -0.0022 *******
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2821 0.00131 0.0 2238.6 -17.19695 -17.19695 -17.18632 -17.53811 0.0000 0.0000 -0.0021 *******
2822 0.00127 0.0 2137.5 -17.19709 -17.19709 -17.18694 -17.53889 0.0000 0.0000 -0.0020 *******
2823 0.00123 0.0 2039.7 -17.19723 -17.19723 -17.18754 -17.53966 0.0000 0.0000 -0.0020 *******
2824 0.00119 0.0 1945.1 -17.19736 -17.19736 -17.18812 -17.54039 0.0000 0.0000 -0.0019 *******
2825 0.00115 0.0 1854.0 -17.19750 -17.19750 -17.18869 -17.54110 0.0000 0.0000 -0.0018 *******
2826 0.00110 0.0 1766.2 -17.19764 -17.19764 -17.18925 -17.54179 0.0000 0.0000 -0.0018 *******
2827 0.00106 0.0 1681.8 -17.19777 -17.19777 -17.18979 -17.54245 0.0000 0.0000 -0.0017 *******
2828 0.00102 0.0 1600.7 -17.19791 -17.19791 -17.19031 -17.54309 0.0000 0.0000 -0.0017 *******
2829 0.00099 0.0 1522.9 -17.19804 -17.19804 -17.19081 -17.54371 0.0000 0.0000 -0.0016 *******
2830 0.00095 0.0 1448.3 -17.19817 -17.19817 -17.19129 -17.54430 0.0000 0.0000 -0.0016 *******
2831 0.00091 0.0 1376.9 -17.19830 -17.19830 -17.19176 -17.54487 0.0000 0.0000 -0.0015 *******
2832 0.00087 0.0 1308.7 -17.19843 -17.19843 -17.19221 -17.54541 0.0000 0.0000 -0.0015 *******
2833 0.00084 0.0 1243.5 -17.19856 -17.19856 -17.19265 -17.54594 0.0000 0.0000 -0.0015 *******
2834 0.00080 0.0 1181.3 -17.19868 -17.19868 -17.19307 -17.54644 0.0000 0.0000 -0.0015 *******
2835 0.00077 0.0 1121.9 -17.19880 -17.19880 -17.19347 -17.54692 0.0000 0.0000 -0.0014 *******
2836 0.00074 0.0 1065.4 -17.19891 -17.19891 -17.19385 -17.54738 0.0000 0.0000 -0.0014 *******
2837 0.00071 0.0 1011.6 -17.19903 -17.19903 -17.19422 -17.54783 0.0000 0.0000 -0.0014 *******
2838 0.00068 0.0 960.4 -17.19914 -17.19914 -17.19458 -17.54825 0.0000 0.0000 -0.0014 *******
2839 0.00065 0.0 911.7 -17.19925 -17.19925 -17.19492 -17.54866 0.0000 0.0000 -0.0014 *******
2840 0.00062 0.0 865.5 -17.19935 -17.19935 -17.19524 -17.54904 0.0000 0.0000 -0.0014 *******
2841 0.00059 0.0 821.6 -17.19946 -17.19946 -17.19555 -17.54942 0.0000 0.0000 -0.0014 *******
2842 0.00057 0.0 780.0 -17.19956 -17.19956 -17.19585 -17.54977 0.0000 0.0000 -0.0014 *******
2843 0.00054 0.0 740.6 -17.19965 -17.19965 -17.19613 -17.55011 0.0000 0.0000 -0.0014 *******
2844 0.00052 0.0 703.3 -17.19975 -17.19975 -17.19641 -17.55043 0.0000 0.0000 -0.0014 *******
2845 0.00049 0.0 668.0 -17.19984 -17.19984 -17.19666 -17.55074 0.0000 0.0000 -0.0014 *******
2846 0.00047 0.0 634.7 -17.19993 -17.19993 -17.19691 -17.55104 0.0000 0.0000 -0.0014 *******
2847 0.00045 0.0 603.2 -17.20001 -17.20001 -17.19715 -17.55132 0.0000 0.0000 -0.0014 *******
2848 0.00043 0.0 573.6 -17.20010 -17.20010 -17.19737 -17.55159 0.0000 0.0000 -0.0014 *******
2849 0.00041 0.0 545.6 -17.20018 -17.20018 -17.19759 -17.55184 0.0000 0.0000 -0.0014 *******
* Physical Quantities at step: 2850
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20026 Hartree a.u.
kinetic energy = 7.84327 Hartree a.u.
electrostatic energy = -22.94711 Hartree a.u.
esr = 0.12647 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42108 Hartree a.u.
n-l pseudopotential energy = 4.52696 Hartree a.u.
exchange-correlation energy = -4.20229 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.73 -8.28 -6.57
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.891343E+00 0.885645E+00 0.694255E+00
H 0.345878E+00 -0.193908E+01 -0.371533E+00
O -0.385510E+00 -0.410136E+00 0.366739E+00
ATOMIC_VELOCITIES
H -0.107523E-03 0.616954E-04 -0.102773E-02
H 0.303303E-03 -0.101533E-03 0.122734E-02
O -0.123339E-04 0.250973E-05 -0.125753E-04
Forces acting on atoms (au):
H 0.123294E-01 -0.972492E-02 0.161719E-01
H 0.654262E-02 0.804419E-02 -0.247219E-01
O -0.299717E-01 0.595893E-02 0.940520E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 259.20 1.9016
2 0.97 0.0151
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2850 0.00039 0.0 519.4 -17.20026 -17.20026 -17.19779 -17.55209 0.0000 0.0000 -0.0014 *******
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2851 0.00037 0.0 494.7 -17.20033 -17.20033 -17.19798 -17.55232 0.0000 0.0000 -0.0015 *******
2852 0.00035 0.0 471.5 -17.20041 -17.20041 -17.19817 -17.55254 0.0000 0.0000 -0.0015 *******
2853 0.00034 0.0 449.8 -17.20048 -17.20048 -17.19834 -17.55276 0.0000 0.0000 -0.0015 *******
2854 0.00032 0.0 429.5 -17.20055 -17.20055 -17.19851 -17.55296 0.0000 0.0000 -0.0015 *******
2855 0.00031 0.0 410.6 -17.20062 -17.20062 -17.19867 -17.55315 0.0000 0.0000 -0.0015 *******
2856 0.00029 0.0 392.9 -17.20069 -17.20069 -17.19882 -17.55333 0.0000 0.0000 -0.0016 *******
2857 0.00028 0.0 376.4 -17.20075 -17.20075 -17.19896 -17.55351 0.0000 0.0000 -0.0016 *******
2858 0.00027 0.0 361.1 -17.20082 -17.20082 -17.19910 -17.55368 0.0000 0.0000 -0.0016 *******
2859 0.00025 0.0 347.0 -17.20088 -17.20088 -17.19923 -17.55383 0.0000 0.0000 -0.0016 *******
2860 0.00024 0.0 333.8 -17.20094 -17.20094 -17.19935 -17.55399 0.0000 0.0000 -0.0017 *******
2861 0.00023 0.0 321.7 -17.20100 -17.20100 -17.19947 -17.55413 0.0000 0.0000 -0.0017 *******
2862 0.00022 0.0 310.5 -17.20106 -17.20106 -17.19958 -17.55427 0.0000 0.0000 -0.0017 *******
2863 0.00021 0.0 300.2 -17.20111 -17.20111 -17.19969 -17.55440 0.0000 0.0000 -0.0018 *******
2864 0.00020 0.0 290.7 -17.20117 -17.20117 -17.19979 -17.55452 0.0000 0.0000 -0.0018 *******
2865 0.00019 0.0 282.0 -17.20123 -17.20123 -17.19989 -17.55464 0.0000 0.0000 -0.0018 *******
2866 0.00018 0.0 274.1 -17.20128 -17.20128 -17.19998 -17.55476 0.0000 0.0000 -0.0019 *******
2867 0.00017 0.0 266.8 -17.20133 -17.20133 -17.20006 -17.55487 0.0000 0.0000 -0.0019 *******
2868 0.00017 0.0 260.2 -17.20138 -17.20138 -17.20015 -17.55497 0.0000 0.0000 -0.0019 *******
2869 0.00016 0.0 254.2 -17.20143 -17.20143 -17.20023 -17.55507 0.0000 0.0000 -0.0020 *******
2870 0.00015 0.0 248.7 -17.20148 -17.20148 -17.20030 -17.55517 0.0000 0.0000 -0.0020 *******
2871 0.00015 0.0 243.8 -17.20153 -17.20153 -17.20037 -17.55526 0.0000 0.0000 -0.0020 *******
2872 0.00014 0.0 239.3 -17.20158 -17.20158 -17.20044 -17.55535 0.0000 0.0000 -0.0021 *******
2873 0.00014 0.0 235.2 -17.20163 -17.20163 -17.20051 -17.55544 0.0000 0.0000 -0.0021 *******
2874 0.00013 0.0 231.5 -17.20167 -17.20167 -17.20057 -17.55552 0.0000 0.0000 -0.0021 *******
2875 0.00013 0.0 228.2 -17.20172 -17.20172 -17.20063 -17.55560 0.0000 0.0000 -0.0022 *******
2876 0.00012 0.0 225.2 -17.20176 -17.20176 -17.20069 -17.55567 0.0000 0.0000 -0.0022 *******
2877 0.00012 0.0 222.5 -17.20181 -17.20181 -17.20075 -17.55575 0.0000 0.0000 -0.0022 *******
2878 0.00012 0.0 220.0 -17.20185 -17.20185 -17.20080 -17.55582 0.0000 0.0000 -0.0023 *******
2879 0.00011 0.0 217.7 -17.20189 -17.20189 -17.20085 -17.55589 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 2880
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20193 Hartree a.u.
kinetic energy = 7.86204 Hartree a.u.
electrostatic energy = -22.95040 Hartree a.u.
esr = 0.12925 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.43219 Hartree a.u.
n-l pseudopotential energy = 4.52730 Hartree a.u.
exchange-correlation energy = -4.20868 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.58 -8.36 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.905709E+00 0.877975E+00 0.625508E+00
H 0.388683E+00 -0.194083E+01 -0.300102E+00
O -0.389111E+00 -0.409543E+00 0.366570E+00
ATOMIC_VELOCITIES
H 0.364230E-03 -0.176240E-03 -0.558830E-03
H 0.606107E-03 0.158894E-04 0.457894E-03
O -0.611299E-04 0.101019E-04 0.635885E-05
Forces acting on atoms (au):
H 0.336083E-02 -0.184248E-02 0.865442E-02
H 0.956911E-04 0.130397E-02 -0.117563E-01
O -0.101272E-01 0.147473E-02 0.290897E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 101.86 2.0310
2 11.91 0.0157
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2880 0.00011 0.0 215.6 -17.20193 -17.20193 -17.20091 -17.55596 0.0000 0.0000 -0.0023 *******
writing restart file: .//cp_91.save
restart file written in 0.809 sec.
2881 0.00011 0.0 213.7 -17.20197 -17.20197 -17.20095 -17.55602 0.0000 0.0000 -0.0024 *******
2882 0.00010 0.0 211.9 -17.20201 -17.20201 -17.20100 -17.55609 0.0000 0.0000 -0.0024 *******
2883 0.00010 0.0 210.2 -17.20205 -17.20205 -17.20105 -17.55615 0.0000 0.0000 -0.0024 *******
2884 0.00010 0.0 208.6 -17.20208 -17.20208 -17.20109 -17.55621 0.0000 0.0000 -0.0025 *******
2885 0.00010 0.0 207.1 -17.20212 -17.20212 -17.20113 -17.55627 0.0000 0.0000 -0.0025 *******
2886 0.00010 0.0 205.6 -17.20215 -17.20215 -17.20118 -17.55633 0.0000 0.0000 -0.0025 *******
2887 0.00009 0.0 204.2 -17.20219 -17.20219 -17.20122 -17.55639 0.0000 0.0000 -0.0026 *******
2888 0.00009 0.0 202.8 -17.20222 -17.20222 -17.20126 -17.55644 0.0000 0.0000 -0.0026 *******
2889 0.00009 0.0 201.4 -17.20225 -17.20225 -17.20130 -17.55650 0.0000 0.0000 -0.0026 *******
2890 0.00009 0.0 200.0 -17.20228 -17.20228 -17.20133 -17.55655 0.0000 0.0000 -0.0027 *******
2891 0.00009 0.0 198.5 -17.20231 -17.20231 -17.20137 -17.55661 0.0000 0.0000 -0.0027 *******
2892 0.00009 0.0 197.1 -17.20234 -17.20234 -17.20141 -17.55666 0.0000 0.0000 -0.0028 *******
2893 0.00009 0.0 195.6 -17.20237 -17.20237 -17.20144 -17.55671 0.0000 0.0000 -0.0028 *******
2894 0.00008 0.0 194.1 -17.20240 -17.20240 -17.20148 -17.55676 0.0000 0.0000 -0.0028 *******
2895 0.00008 0.0 192.5 -17.20243 -17.20243 -17.20151 -17.55681 0.0000 0.0000 -0.0029 *******
2896 0.00008 0.0 191.0 -17.20245 -17.20245 -17.20154 -17.55686 0.0000 0.0000 -0.0029 *******
2897 0.00008 0.0 189.3 -17.20248 -17.20248 -17.20158 -17.55691 0.0000 0.0000 -0.0029 *******
2898 0.00008 0.0 187.6 -17.20250 -17.20250 -17.20161 -17.55696 0.0000 0.0000 -0.0030 *******
2899 0.00008 0.0 185.9 -17.20252 -17.20252 -17.20164 -17.55701 0.0000 0.0000 -0.0030 *******
2900 0.00008 0.0 184.1 -17.20255 -17.20255 -17.20167 -17.55706 0.0000 0.0000 -0.0030 *******
2901 0.00008 0.0 182.3 -17.20257 -17.20257 -17.20170 -17.55711 0.0000 0.0000 -0.0031 *******
2902 0.00008 0.0 180.4 -17.20259 -17.20259 -17.20173 -17.55715 0.0000 0.0000 -0.0031 *******
2903 0.00008 0.0 178.4 -17.20261 -17.20261 -17.20176 -17.55720 0.0000 0.0000 -0.0032 *******
2904 0.00008 0.0 176.4 -17.20263 -17.20263 -17.20179 -17.55725 0.0000 0.0000 -0.0032 *******
2905 0.00007 0.0 174.4 -17.20265 -17.20265 -17.20182 -17.55729 0.0000 0.0000 -0.0032 *******
2906 0.00007 0.0 172.3 -17.20267 -17.20267 -17.20185 -17.55734 0.0000 0.0000 -0.0033 *******
2907 0.00007 0.0 170.2 -17.20268 -17.20268 -17.20187 -17.55738 0.0000 0.0000 -0.0033 *******
2908 0.00007 0.0 168.1 -17.20270 -17.20270 -17.20190 -17.55742 0.0000 0.0000 -0.0033 *******
2909 0.00007 0.0 165.9 -17.20272 -17.20272 -17.20193 -17.55747 0.0000 0.0000 -0.0034 *******
* Physical Quantities at step: 2910
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20273 Hartree a.u.
kinetic energy = 7.85300 Hartree a.u.
electrostatic energy = -22.94868 Hartree a.u.
esr = 0.12360 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42052 Hartree a.u.
n-l pseudopotential energy = 4.51764 Hartree a.u.
exchange-correlation energy = -4.20416 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.35 -8.51 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.943570E+00 0.856489E+00 0.585973E+00
H 0.444589E+00 -0.193403E+01 -0.273698E+00
O -0.395019E+00 -0.408617E+00 0.367397E+00
ATOMIC_VELOCITIES
H 0.415263E-03 -0.296511E-03 -0.345622E-03
H 0.583950E-03 0.154733E-03 0.188657E-03
O -0.629491E-04 0.893183E-05 0.988857E-05
Forces acting on atoms (au):
H -0.515998E-02 -0.104625E-04 0.528489E-02
H -0.727965E-02 0.252959E-02 -0.365228E-02
O 0.543265E-02 -0.183614E-02 -0.109114E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 75.46 2.1158
2 12.71 0.0165
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2910 0.00007 0.0 163.6 -17.20273 -17.20273 -17.20195 -17.55751 0.0000 0.0000 -0.0034 *******
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restart file written in 0.817 sec.
2911 0.00007 0.0 161.4 -17.20275 -17.20275 -17.20198 -17.55755 0.0000 0.0000 -0.0035 *******
2912 0.00007 0.0 159.1 -17.20276 -17.20276 -17.20200 -17.55759 0.0000 0.0000 -0.0035 *******
2913 0.00007 0.0 156.7 -17.20277 -17.20277 -17.20203 -17.55763 0.0000 0.0000 -0.0035 *******
2914 0.00007 0.0 154.4 -17.20278 -17.20278 -17.20205 -17.55767 0.0000 0.0000 -0.0036 *******
2915 0.00007 0.0 152.0 -17.20280 -17.20280 -17.20207 -17.55771 0.0000 0.0000 -0.0036 *******
2916 0.00006 0.0 149.6 -17.20281 -17.20281 -17.20210 -17.55775 0.0000 0.0000 -0.0037 *******
2917 0.00006 0.0 147.2 -17.20282 -17.20282 -17.20212 -17.55779 0.0000 0.0000 -0.0037 *******
2918 0.00006 0.0 144.7 -17.20283 -17.20283 -17.20214 -17.55783 0.0000 0.0000 -0.0037 *******
2919 0.00006 0.0 142.2 -17.20284 -17.20284 -17.20216 -17.55787 0.0000 0.0000 -0.0038 *******
2920 0.00006 0.0 139.7 -17.20285 -17.20285 -17.20218 -17.55790 0.0000 0.0000 -0.0038 *******
2921 0.00006 0.0 137.2 -17.20285 -17.20285 -17.20220 -17.55794 0.0000 0.0000 -0.0039 *******
2922 0.00006 0.0 134.7 -17.20286 -17.20286 -17.20222 -17.55798 0.0000 0.0000 -0.0039 *******
2923 0.00006 0.0 132.1 -17.20287 -17.20287 -17.20224 -17.55801 0.0000 0.0000 -0.0039 *******
2924 0.00006 0.0 129.5 -17.20287 -17.20287 -17.20226 -17.55804 0.0000 0.0000 -0.0040 *******
2925 0.00006 0.0 127.0 -17.20288 -17.20288 -17.20228 -17.55808 0.0000 0.0000 -0.0040 *******
2926 0.00005 0.0 124.4 -17.20288 -17.20288 -17.20229 -17.55811 0.0000 0.0000 -0.0041 *******
2927 0.00005 0.0 121.7 -17.20289 -17.20289 -17.20231 -17.55814 0.0000 0.0000 -0.0041 *******
2928 0.00005 0.0 119.1 -17.20289 -17.20289 -17.20233 -17.55818 0.0000 0.0000 -0.0041 *******
2929 0.00005 0.0 116.5 -17.20290 -17.20290 -17.20234 -17.55821 0.0000 0.0000 -0.0042 *******
2930 0.00005 0.0 113.8 -17.20290 -17.20290 -17.20236 -17.55824 0.0000 0.0000 -0.0042 *******
2931 0.00005 0.0 111.1 -17.20290 -17.20290 -17.20238 -17.55827 0.0000 0.0000 -0.0043 *******
2932 0.00005 0.0 108.5 -17.20291 -17.20291 -17.20239 -17.55830 0.0000 0.0000 -0.0043 *******
2933 0.00005 0.0 105.8 -17.20291 -17.20291 -17.20241 -17.55833 0.0000 0.0000 -0.0043 *******
2934 0.00005 0.0 103.1 -17.20291 -17.20291 -17.20242 -17.55835 0.0000 0.0000 -0.0044 *******
2935 0.00005 0.0 100.4 -17.20291 -17.20291 -17.20243 -17.55838 0.0000 0.0000 -0.0044 *******
2936 0.00004 0.0 97.7 -17.20291 -17.20291 -17.20245 -17.55841 0.0000 0.0000 -0.0045 *******
2937 0.00004 0.0 94.9 -17.20291 -17.20291 -17.20246 -17.55844 0.0000 0.0000 -0.0045 *******
2938 0.00004 0.0 92.2 -17.20291 -17.20291 -17.20247 -17.55846 0.0000 0.0000 -0.0045 *******
2939 0.00004 0.0 89.5 -17.20291 -17.20291 -17.20249 -17.55849 0.0000 0.0000 -0.0046 *******
* Physical Quantities at step: 2940
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20291 Hartree a.u.
kinetic energy = 7.84855 Hartree a.u.
electrostatic energy = -22.94382 Hartree a.u.
esr = 0.12220 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41838 Hartree a.u.
n-l pseudopotential energy = 4.51243 Hartree a.u.
exchange-correlation energy = -4.20168 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.53 -12.20 -8.68 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.974535E+00 0.827975E+00 0.561040E+00
H 0.488429E+00 -0.191479E+01 -0.260744E+00
O -0.399731E+00 -0.408033E+00 0.368152E+00
ATOMIC_VELOCITIES
H 0.265298E-03 -0.305498E-03 -0.211790E-03
H 0.381305E-03 0.236744E-03 0.106539E-03
O -0.407351E-04 0.433143E-05 0.663066E-05
Forces acting on atoms (au):
H -0.595826E-02 0.453650E-02 0.451828E-02
H -0.815679E-02 -0.269518E-02 -0.231762E-02
O 0.511930E-02 -0.248384E-03 -0.692868E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 40.75 2.1573
2 5.29 0.0172
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2940 0.00004 0.0 86.8 -17.20291 -17.20291 -17.20250 -17.55851 0.0000 0.0000 -0.0046 *******
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restart file written in 0.816 sec.
2941 0.00004 0.0 84.1 -17.20291 -17.20291 -17.20251 -17.55853 0.0000 0.0000 -0.0047 *******
2942 0.00004 0.0 81.3 -17.20291 -17.20291 -17.20252 -17.55856 0.0000 0.0000 -0.0047 *******
2943 0.00004 0.0 78.6 -17.20290 -17.20290 -17.20253 -17.55858 0.0000 0.0000 -0.0048 *******
2944 0.00004 0.0 75.9 -17.20290 -17.20290 -17.20254 -17.55860 0.0000 0.0000 -0.0048 *******
2945 0.00004 0.0 73.2 -17.20290 -17.20290 -17.20255 -17.55863 0.0000 0.0000 -0.0049 *******
2946 0.00003 0.0 70.5 -17.20290 -17.20290 -17.20256 -17.55865 0.0000 0.0000 -0.0049 *******
2947 0.00003 0.0 67.9 -17.20289 -17.20289 -17.20257 -17.55867 0.0000 0.0000 -0.0049 *******
2948 0.00003 0.0 65.2 -17.20289 -17.20289 -17.20258 -17.55869 0.0000 0.0000 -0.0050 *******
2949 0.00003 0.0 62.6 -17.20289 -17.20289 -17.20259 -17.55871 0.0000 0.0000 -0.0050 *******
2950 0.00003 0.0 60.0 -17.20288 -17.20288 -17.20260 -17.55872 0.0000 0.0000 -0.0051 *******
2951 0.00003 0.0 57.4 -17.20288 -17.20288 -17.20261 -17.55874 0.0000 0.0000 -0.0051 *******
2952 0.00003 0.0 54.8 -17.20288 -17.20288 -17.20262 -17.55876 0.0000 0.0000 -0.0052 *******
2953 0.00003 0.0 52.3 -17.20287 -17.20287 -17.20262 -17.55878 0.0000 0.0000 -0.0052 *******
2954 0.00003 0.0 49.8 -17.20287 -17.20287 -17.20263 -17.55879 0.0000 0.0000 -0.0052 *******
2955 0.00003 0.0 47.4 -17.20287 -17.20287 -17.20264 -17.55881 0.0000 0.0000 -0.0053 *******
2956 0.00002 0.0 44.9 -17.20286 -17.20286 -17.20265 -17.55882 0.0000 0.0000 -0.0053 *******
2957 0.00002 0.0 42.6 -17.20286 -17.20286 -17.20265 -17.55884 0.0000 0.0000 -0.0054 *******
2958 0.00002 0.0 40.2 -17.20285 -17.20285 -17.20266 -17.55885 0.0000 0.0000 -0.0054 *******
2959 0.00002 0.0 37.9 -17.20285 -17.20285 -17.20267 -17.55887 0.0000 0.0000 -0.0055 *******
2960 0.00002 0.0 35.7 -17.20284 -17.20284 -17.20267 -17.55888 0.0000 0.0000 -0.0055 *******
2961 0.00002 0.0 33.5 -17.20284 -17.20284 -17.20268 -17.55889 0.0000 0.0000 -0.0056 *******
2962 0.00002 0.0 31.4 -17.20284 -17.20284 -17.20269 -17.55890 0.0000 0.0000 -0.0056 *******
2963 0.00002 0.0 29.3 -17.20283 -17.20283 -17.20269 -17.55892 0.0000 0.0000 -0.0057 *******
2964 0.00002 0.0 27.3 -17.20283 -17.20283 -17.20270 -17.55893 0.0000 0.0000 -0.0057 *******
2965 0.00002 0.0 25.4 -17.20282 -17.20282 -17.20270 -17.55894 0.0000 0.0000 -0.0058 *******
2966 0.00002 0.0 23.5 -17.20282 -17.20282 -17.20271 -17.55895 0.0000 0.0000 -0.0058 *******
2967 0.00001 0.0 21.7 -17.20281 -17.20281 -17.20271 -17.55896 0.0000 0.0000 -0.0058 *******
2968 0.00001 0.0 19.9 -17.20281 -17.20281 -17.20272 -17.55896 0.0000 0.0000 -0.0059 *******
2969 0.00001 0.0 18.3 -17.20281 -17.20281 -17.20272 -17.55897 0.0000 0.0000 -0.0059 *******
* Physical Quantities at step: 2970
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20280 Hartree a.u.
kinetic energy = 7.85178 Hartree a.u.
electrostatic energy = -22.94221 Hartree a.u.
esr = 0.12288 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42095 Hartree a.u.
n-l pseudopotential energy = 4.51095 Hartree a.u.
exchange-correlation energy = -4.20238 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.58 -12.11 -8.78 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.991856E+00 0.807102E+00 0.547857E+00
H 0.513239E+00 -0.189839E+01 -0.254723E+00
O -0.402385E+00 -0.407751E+00 0.368603E+00
ATOMIC_VELOCITIES
H 0.123311E-03 -0.136476E-03 -0.805921E-04
H 0.170924E-03 0.101024E-03 0.256122E-04
O -0.185364E-04 0.223344E-05 0.346366E-05
Forces acting on atoms (au):
H -0.440778E-02 0.602091E-02 0.361514E-02
H -0.647546E-02 -0.502569E-02 -0.189938E-02
O 0.619862E-02 -0.299084E-03 -0.956193E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 7.78 2.1735
2 1.11 0.0176
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2970 0.00001 0.0 16.7 -17.20280 -17.20280 -17.20272 -17.55898 0.0000 0.0000 -0.0060 *******
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restart file written in 0.858 sec.
2971 0.00001 0.0 15.1 -17.20280 -17.20280 -17.20273 -17.55899 0.0000 0.0000 -0.0060 *******
2972 0.00001 0.0 13.7 -17.20280 -17.20280 -17.20273 -17.55899 0.0000 0.0000 -0.0061 *******
2973 0.00001 0.0 12.3 -17.20279 -17.20279 -17.20274 -17.55900 0.0000 0.0000 -0.0061 *******
2974 0.00001 0.0 11.0 -17.20279 -17.20279 -17.20274 -17.55901 0.0000 0.0000 -0.0062 *******
2975 0.00001 0.0 9.7 -17.20279 -17.20279 -17.20274 -17.55901 0.0000 0.0000 -0.0062 *******
2976 0.00001 0.0 8.6 -17.20279 -17.20279 -17.20275 -17.55902 0.0000 0.0000 -0.0063 *******
2977 0.00001 0.0 7.5 -17.20278 -17.20278 -17.20275 -17.55902 0.0000 0.0000 -0.0063 *******
2978 0.00001 0.0 6.5 -17.20278 -17.20278 -17.20275 -17.55903 0.0000 0.0000 -0.0064 *******
2979 0.00001 0.0 5.5 -17.20278 -17.20278 -17.20275 -17.55903 0.0000 0.0000 -0.0064 *******
2980 0.00001 0.0 4.7 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0065 *******
2981 0.00001 0.0 3.9 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0065 *******
2982 0.00000 0.0 3.2 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0066 *******
2983 0.00000 0.0 2.6 -17.20277 -17.20277 -17.20276 -17.55905 0.0000 0.0000 -0.0066 *******
2984 0.00000 0.0 2.1 -17.20277 -17.20277 -17.20276 -17.55905 0.0000 0.0000 -0.0067 *******
2985 0.00000 0.0 1.6 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0067 *******
2986 0.00000 0.0 1.2 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0067 *******
2987 0.00000 0.0 0.9 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0068 *******
2988 0.00000 0.0 0.7 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0068 *******
2989 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0069 *******
2990 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0069 *******
2991 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0070 *******
2992 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0070 *******
2993 0.00000 0.0 0.7 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0071 *******
2994 0.00000 0.0 0.9 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0071 *******
2995 0.00000 0.0 1.2 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0072 *******
2996 0.00000 0.0 1.6 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0072 *******
2997 0.00000 0.0 2.0 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0073 *******
2998 0.00000 0.0 2.5 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0073 *******
2999 0.00000 0.0 3.1 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0074 *******
* Physical Quantities at step: 3000
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20279 Hartree a.u.
kinetic energy = 7.85052 Hartree a.u.
electrostatic energy = -22.94295 Hartree a.u.
esr = 0.12177 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41820 Hartree a.u.
n-l pseudopotential energy = 4.50957 Hartree a.u.
exchange-correlation energy = -4.20173 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.55 -12.08 -8.78 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.996340E+00 0.804669E+00 0.546356E+00
H 0.518550E+00 -0.189761E+01 -0.255589E+00
O -0.403003E+00 -0.407647E+00 0.368752E+00
ATOMIC_VELOCITIES
H -0.303827E-04 0.765174E-04 0.445601E-04
H -0.592822E-04 -0.721281E-04 -0.380081E-04
O 0.564877E-05 -0.276517E-06 -0.412767E-06
Forces acting on atoms (au):
H -0.306675E-02 0.275246E-02 0.173622E-02
H -0.417626E-02 -0.168911E-02 -0.361376E-03
O 0.867947E-02 -0.142258E-02 -0.175588E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.83 2.1783
2 0.10 0.0177
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3000 0.00000 0.0 3.8 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0074 *******
writing restart file: .//cp_91.save
restart file written in 0.792 sec.
3001 0.00000 0.0 4.5 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0075 *******
3002 0.00000 0.0 5.3 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0075 *******
3003 0.00000 0.0 6.1 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0076 *******
3004 0.00000 0.0 7.0 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0076 *******
3005 0.00000 0.0 8.0 -17.20281 -17.20281 -17.20277 -17.55907 0.0000 0.0000 -0.0077 *******
3006 0.00000 0.0 9.0 -17.20281 -17.20281 -17.20277 -17.55907 0.0000 0.0000 -0.0077 *******
3007 0.00000 0.0 10.1 -17.20281 -17.20281 -17.20276 -17.55907 0.0000 0.0000 -0.0077 *******
3008 0.00000 0.0 11.3 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0078 *******
3009 0.00000 0.0 12.5 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0078 *******
3010 0.00000 0.0 13.8 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0079 *******
3011 0.00000 0.0 15.1 -17.20283 -17.20283 -17.20276 -17.55907 0.0000 0.0000 -0.0079 *******
3012 0.00000 0.0 16.5 -17.20283 -17.20283 -17.20276 -17.55907 0.0000 0.0000 -0.0080 *******
3013 0.00000 0.0 17.9 -17.20284 -17.20284 -17.20275 -17.55907 0.0000 0.0000 -0.0080 *******
3014 0.00000 0.0 19.4 -17.20284 -17.20284 -17.20275 -17.55907 0.0000 0.0000 -0.0081 *******
3015 0.00000 0.0 21.0 -17.20285 -17.20285 -17.20275 -17.55907 0.0000 0.0000 -0.0081 *******
3016 0.00000 0.0 22.6 -17.20285 -17.20285 -17.20274 -17.55908 0.0000 0.0000 -0.0082 *******
3017 0.00000 0.0 24.2 -17.20286 -17.20286 -17.20274 -17.55908 0.0000 0.0000 -0.0082 *******
3018 0.00000 0.0 25.9 -17.20286 -17.20286 -17.20274 -17.55908 0.0000 0.0000 -0.0083 *******
3019 0.00000 0.0 27.6 -17.20287 -17.20287 -17.20274 -17.55908 0.0000 0.0000 -0.0083 *******
3020 0.00001 0.0 29.4 -17.20287 -17.20287 -17.20273 -17.55909 0.0000 0.0000 -0.0084 *******
3021 0.00001 0.0 31.2 -17.20288 -17.20288 -17.20273 -17.55909 0.0000 0.0000 -0.0084 *******
3022 0.00001 0.0 33.1 -17.20288 -17.20288 -17.20272 -17.55909 0.0000 0.0000 -0.0085 *******
3023 0.00001 0.0 35.0 -17.20289 -17.20289 -17.20272 -17.55910 0.0000 0.0000 -0.0085 *******
3024 0.00001 0.0 36.9 -17.20289 -17.20289 -17.20272 -17.55910 0.0000 0.0000 -0.0085 *******
3025 0.00001 0.0 38.9 -17.20290 -17.20290 -17.20271 -17.55910 0.0000 0.0000 -0.0086 *******
3026 0.00001 0.0 40.9 -17.20290 -17.20290 -17.20271 -17.55911 0.0000 0.0000 -0.0086 *******
3027 0.00001 0.0 42.9 -17.20291 -17.20291 -17.20270 -17.55911 0.0000 0.0000 -0.0087 *******
3028 0.00001 0.0 44.9 -17.20291 -17.20291 -17.20270 -17.55912 0.0000 0.0000 -0.0087 *******
3029 0.00001 0.0 47.0 -17.20291 -17.20291 -17.20269 -17.55913 0.0000 0.0000 -0.0088 *******
* Physical Quantities at step: 3030
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20292 Hartree a.u.
kinetic energy = 7.84713 Hartree a.u.
electrostatic energy = -22.94361 Hartree a.u.
esr = 0.12115 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41579 Hartree a.u.
n-l pseudopotential energy = 4.51019 Hartree a.u.
exchange-correlation energy = -4.20083 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.53 -12.15 -8.72 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.985488E+00 0.818752E+00 0.555224E+00
H 0.502047E+00 -0.190847E+01 -0.260421E+00
O -0.401279E+00 -0.407850E+00 0.368498E+00
ATOMIC_VELOCITIES
H -0.209970E-03 0.223233E-03 0.148518E-03
H -0.303140E-03 -0.155808E-03 -0.661881E-04
O 0.323252E-04 -0.424766E-05 -0.518665E-05
Forces acting on atoms (au):
H 0.215591E-03 -0.141933E-02 -0.569495E-03
H 0.645044E-03 0.147238E-02 0.548321E-03
O 0.380179E-02 -0.513000E-03 -0.785610E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 22.87 2.1663
2 3.35 0.0175
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3030 0.00001 0.0 49.1 -17.20292 -17.20292 -17.20269 -17.55913 0.0000 0.0000 -0.0088 *******
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3031 0.00001 0.0 51.2 -17.20292 -17.20292 -17.20268 -17.55914 0.0000 0.0000 -0.0089 *******
3032 0.00001 0.0 53.3 -17.20293 -17.20293 -17.20267 -17.55914 0.0000 0.0000 -0.0089 *******
3033 0.00001 0.0 55.5 -17.20293 -17.20293 -17.20267 -17.55915 0.0000 0.0000 -0.0089 *******
3034 0.00001 0.0 57.6 -17.20294 -17.20294 -17.20266 -17.55916 0.0000 0.0000 -0.0090 *******
3035 0.00001 0.0 59.8 -17.20294 -17.20294 -17.20266 -17.55917 0.0000 0.0000 -0.0090 *******
3036 0.00001 0.0 62.0 -17.20294 -17.20294 -17.20265 -17.55918 0.0000 0.0000 -0.0091 *******
3037 0.00002 0.0 64.2 -17.20295 -17.20295 -17.20264 -17.55918 0.0000 0.0000 -0.0091 *******
3038 0.00002 0.0 66.4 -17.20295 -17.20295 -17.20264 -17.55919 0.0000 0.0000 -0.0092 *******
3039 0.00002 0.0 68.5 -17.20295 -17.20295 -17.20263 -17.55920 0.0000 0.0000 -0.0092 *******
3040 0.00002 0.0 70.7 -17.20296 -17.20296 -17.20262 -17.55921 0.0000 0.0000 -0.0093 *******
3041 0.00002 0.0 72.9 -17.20296 -17.20296 -17.20261 -17.55922 0.0000 0.0000 -0.0093 *******
3042 0.00002 0.0 75.1 -17.20296 -17.20296 -17.20261 -17.55923 0.0000 0.0000 -0.0093 *******
3043 0.00002 0.0 77.2 -17.20296 -17.20296 -17.20260 -17.55925 0.0000 0.0000 -0.0094 *******
3044 0.00002 0.0 79.4 -17.20297 -17.20297 -17.20259 -17.55926 0.0000 0.0000 -0.0094 *******
3045 0.00002 0.0 81.5 -17.20297 -17.20297 -17.20258 -17.55927 0.0000 0.0000 -0.0095 *******
3046 0.00002 0.0 83.6 -17.20297 -17.20297 -17.20257 -17.55928 0.0000 0.0000 -0.0095 *******
3047 0.00002 0.0 85.7 -17.20297 -17.20297 -17.20256 -17.55930 0.0000 0.0000 -0.0096 *******
3048 0.00002 0.0 87.8 -17.20297 -17.20297 -17.20255 -17.55931 0.0000 0.0000 -0.0096 *******
3049 0.00002 0.0 89.8 -17.20297 -17.20297 -17.20254 -17.55932 0.0000 0.0000 -0.0096 *******
3050 0.00003 0.0 91.8 -17.20297 -17.20297 -17.20253 -17.55934 0.0000 0.0000 -0.0097 *******
3051 0.00003 0.0 93.8 -17.20297 -17.20297 -17.20252 -17.55935 0.0000 0.0000 -0.0097 *******
3052 0.00003 0.0 95.8 -17.20297 -17.20297 -17.20251 -17.55937 0.0000 0.0000 -0.0098 *******
3053 0.00003 0.0 97.7 -17.20297 -17.20297 -17.20250 -17.55939 0.0000 0.0000 -0.0098 *******
3054 0.00003 0.0 99.6 -17.20297 -17.20297 -17.20249 -17.55940 0.0000 0.0000 -0.0099 *******
3055 0.00003 0.0 101.4 -17.20297 -17.20297 -17.20248 -17.55942 0.0000 0.0000 -0.0099 *******
3056 0.00003 0.0 103.2 -17.20296 -17.20296 -17.20247 -17.55944 0.0000 0.0000 -0.0099 *******
3057 0.00003 0.0 105.0 -17.20296 -17.20296 -17.20246 -17.55945 0.0000 0.0000 -0.0100 *******
3058 0.00003 0.0 106.7 -17.20296 -17.20296 -17.20245 -17.55947 0.0000 0.0000 -0.0100 *******
3059 0.00003 0.0 108.3 -17.20295 -17.20295 -17.20244 -17.55949 0.0000 0.0000 -0.0101 *******
* Physical Quantities at step: 3060
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20295 Hartree a.u.
kinetic energy = 7.84797 Hartree a.u.
electrostatic energy = -22.94497 Hartree a.u.
esr = 0.12267 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41824 Hartree a.u.
n-l pseudopotential energy = 4.51423 Hartree a.u.
exchange-correlation energy = -4.20195 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -12.30 -8.60 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.960185E+00 0.842806E+00 0.572404E+00
H 0.466346E+00 -0.192442E+01 -0.267763E+00
O -0.397436E+00 -0.408361E+00 0.367878E+00
ATOMIC_VELOCITIES
H -0.335767E-03 0.301136E-03 0.229570E-03
H -0.469789E-03 -0.196184E-03 -0.102138E-03
O 0.507489E-04 -0.661186E-05 -0.802808E-05
Forces acting on atoms (au):
H 0.516238E-02 -0.467447E-02 -0.289625E-02
H 0.703994E-02 0.293631E-02 0.745185E-03
O -0.545522E-02 0.112035E-02 0.107714E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 50.84 2.1360
2 8.24 0.0169
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3060 0.00003 0.0 109.9 -17.20295 -17.20295 -17.20243 -17.55951 0.0000 0.0000 -0.0101 *******
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restart file written in 0.773 sec.
3061 0.00003 0.0 111.5 -17.20295 -17.20295 -17.20242 -17.55953 0.0000 0.0000 -0.0101 *******
3062 0.00003 0.0 113.0 -17.20294 -17.20294 -17.20240 -17.55955 0.0000 0.0000 -0.0102 *******
3063 0.00003 0.0 114.4 -17.20294 -17.20294 -17.20239 -17.55957 0.0000 0.0000 -0.0102 *******
3064 0.00004 0.0 115.8 -17.20293 -17.20293 -17.20238 -17.55959 0.0000 0.0000 -0.0103 *******
3065 0.00004 0.0 117.1 -17.20292 -17.20292 -17.20237 -17.55961 0.0000 0.0000 -0.0103 *******
3066 0.00004 0.0 118.4 -17.20292 -17.20292 -17.20235 -17.55963 0.0000 0.0000 -0.0104 *******
3067 0.00004 0.0 119.6 -17.20291 -17.20291 -17.20234 -17.55966 0.0000 0.0000 -0.0104 *******
3068 0.00004 0.0 120.7 -17.20290 -17.20290 -17.20233 -17.55968 0.0000 0.0000 -0.0104 *******
3069 0.00004 0.0 121.7 -17.20289 -17.20289 -17.20232 -17.55970 0.0000 0.0000 -0.0105 *******
3070 0.00004 0.0 122.7 -17.20289 -17.20289 -17.20230 -17.55972 0.0000 0.0000 -0.0105 *******
3071 0.00004 0.0 123.7 -17.20288 -17.20288 -17.20229 -17.55975 0.0000 0.0000 -0.0106 *******
3072 0.00004 0.0 124.5 -17.20287 -17.20287 -17.20228 -17.55977 0.0000 0.0000 -0.0106 *******
3073 0.00004 0.0 125.3 -17.20286 -17.20286 -17.20226 -17.55979 0.0000 0.0000 -0.0106 *******
3074 0.00004 0.0 126.0 -17.20285 -17.20285 -17.20225 -17.55982 0.0000 0.0000 -0.0107 *******
3075 0.00004 0.0 126.6 -17.20284 -17.20284 -17.20223 -17.55984 0.0000 0.0000 -0.0107 *******
3076 0.00004 0.0 127.2 -17.20282 -17.20282 -17.20222 -17.55987 0.0000 0.0000 -0.0108 *******
3077 0.00004 0.0 127.7 -17.20281 -17.20281 -17.20221 -17.55989 0.0000 0.0000 -0.0108 *******
3078 0.00004 0.0 128.1 -17.20280 -17.20280 -17.20219 -17.55992 0.0000 0.0000 -0.0108 *******
3079 0.00004 0.0 128.4 -17.20279 -17.20279 -17.20218 -17.55994 0.0000 0.0000 -0.0109 *******
3080 0.00004 0.0 128.6 -17.20278 -17.20278 -17.20216 -17.55997 0.0000 0.0000 -0.0109 *******
3081 0.00004 0.0 128.8 -17.20276 -17.20276 -17.20215 -17.55999 0.0000 0.0000 -0.0110 *******
3082 0.00004 0.0 128.9 -17.20275 -17.20275 -17.20214 -17.56002 0.0000 0.0000 -0.0110 *******
3083 0.00004 0.0 128.9 -17.20273 -17.20273 -17.20212 -17.56004 0.0000 0.0000 -0.0110 *******
3084 0.00004 0.0 128.8 -17.20272 -17.20272 -17.20211 -17.56007 0.0000 0.0000 -0.0111 *******
3085 0.00004 0.0 128.7 -17.20270 -17.20270 -17.20209 -17.56010 0.0000 0.0000 -0.0111 *******
3086 0.00004 0.0 128.4 -17.20269 -17.20269 -17.20208 -17.56012 0.0000 0.0000 -0.0112 *******
3087 0.00004 0.0 128.1 -17.20267 -17.20267 -17.20206 -17.56015 0.0000 0.0000 -0.0112 *******
3088 0.00004 0.0 127.7 -17.20266 -17.20266 -17.20205 -17.56018 0.0000 0.0000 -0.0112 *******
3089 0.00004 0.0 127.2 -17.20264 -17.20264 -17.20204 -17.56020 0.0000 0.0000 -0.0113 *******
* Physical Quantities at step: 3090
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20262 Hartree a.u.
kinetic energy = 7.85025 Hartree a.u.
electrostatic energy = -22.94784 Hartree a.u.
esr = 0.12431 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42071 Hartree a.u.
n-l pseudopotential energy = 4.51935 Hartree a.u.
exchange-correlation energy = -4.20367 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.47 -8.45 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.928703E+00 0.870732E+00 0.595840E+00
H 0.421703E+00 -0.194284E+01 -0.279928E+00
O -0.392640E+00 -0.408960E+00 0.367168E+00
ATOMIC_VELOCITIES
H -0.342094E-03 0.302091E-03 0.286756E-03
H -0.498007E-03 -0.200356E-03 -0.174035E-03
O 0.529252E-04 -0.640916E-05 -0.710126E-05
Forces acting on atoms (au):
H 0.879064E-02 -0.752980E-02 -0.516195E-02
H 0.117373E-01 0.501110E-02 0.174082E-02
O -0.120476E-01 0.140019E-02 0.204791E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 58.89 2.0964
2 8.88 0.0162
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3090 0.00004 0.0 126.7 -17.20262 -17.20262 -17.20202 -17.56023 0.0000 0.0000 -0.0113 *******
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restart file written in 0.774 sec.
3091 0.00004 0.0 126.0 -17.20261 -17.20261 -17.20201 -17.56026 0.0000 0.0000 -0.0114 *******
3092 0.00004 0.0 125.3 -17.20259 -17.20259 -17.20199 -17.56028 0.0000 0.0000 -0.0114 *******
3093 0.00004 0.0 124.5 -17.20257 -17.20257 -17.20198 -17.56031 0.0000 0.0000 -0.0114 *******
3094 0.00004 0.0 123.6 -17.20255 -17.20255 -17.20197 -17.56034 0.0000 0.0000 -0.0115 *******
3095 0.00004 0.0 122.7 -17.20253 -17.20253 -17.20195 -17.56036 0.0000 0.0000 -0.0115 *******
3096 0.00004 0.0 121.7 -17.20252 -17.20252 -17.20194 -17.56039 0.0000 0.0000 -0.0116 *******
3097 0.00004 0.0 120.6 -17.20250 -17.20250 -17.20192 -17.56042 0.0000 0.0000 -0.0116 *******
3098 0.00004 0.0 119.4 -17.20248 -17.20248 -17.20191 -17.56044 0.0000 0.0000 -0.0116 *******
3099 0.00004 0.0 118.2 -17.20246 -17.20246 -17.20190 -17.56047 0.0000 0.0000 -0.0117 *******
3100 0.00004 0.0 116.8 -17.20244 -17.20244 -17.20188 -17.56049 0.0000 0.0000 -0.0117 *******
3101 0.00004 0.0 115.5 -17.20242 -17.20242 -17.20187 -17.56052 0.0000 0.0000 -0.0118 *******
3102 0.00004 0.0 114.0 -17.20240 -17.20240 -17.20186 -17.56055 0.0000 0.0000 -0.0118 *******
3103 0.00004 0.0 112.5 -17.20238 -17.20238 -17.20184 -17.56057 0.0000 0.0000 -0.0119 *******
3104 0.00004 0.0 111.0 -17.20236 -17.20236 -17.20183 -17.56060 0.0000 0.0000 -0.0119 *******
3105 0.00004 0.0 109.4 -17.20234 -17.20234 -17.20182 -17.56062 0.0000 0.0000 -0.0119 *******
3106 0.00004 0.0 107.7 -17.20232 -17.20232 -17.20181 -17.56065 0.0000 0.0000 -0.0120 *******
3107 0.00004 0.0 106.0 -17.20230 -17.20230 -17.20180 -17.56067 0.0000 0.0000 -0.0120 *******
3108 0.00004 0.0 104.2 -17.20228 -17.20228 -17.20178 -17.56070 0.0000 0.0000 -0.0121 *******
3109 0.00004 0.0 102.4 -17.20226 -17.20226 -17.20177 -17.56072 0.0000 0.0000 -0.0121 *******
3110 0.00004 0.0 100.6 -17.20224 -17.20224 -17.20176 -17.56075 0.0000 0.0000 -0.0121 *******
3111 0.00004 0.0 98.7 -17.20222 -17.20222 -17.20175 -17.56077 0.0000 0.0000 -0.0122 *******
3112 0.00004 0.0 96.8 -17.20220 -17.20220 -17.20174 -17.56079 0.0000 0.0000 -0.0122 *******
3113 0.00004 0.0 94.9 -17.20218 -17.20218 -17.20173 -17.56082 0.0000 0.0000 -0.0123 *******
3114 0.00004 0.0 92.9 -17.20216 -17.20216 -17.20172 -17.56084 0.0000 0.0000 -0.0123 *******
3115 0.00004 0.0 91.0 -17.20214 -17.20214 -17.20171 -17.56087 0.0000 0.0000 -0.0124 *******
3116 0.00004 0.0 89.0 -17.20212 -17.20212 -17.20170 -17.56089 0.0000 0.0000 -0.0124 *******
3117 0.00004 0.0 87.1 -17.20210 -17.20210 -17.20169 -17.56091 0.0000 0.0000 -0.0124 *******
3118 0.00004 0.0 85.1 -17.20208 -17.20208 -17.20168 -17.56093 0.0000 0.0000 -0.0125 *******
3119 0.00003 0.0 83.2 -17.20207 -17.20207 -17.20167 -17.56095 0.0000 0.0000 -0.0125 *******
* Physical Quantities at step: 3120
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20205 Hartree a.u.
kinetic energy = 7.85015 Hartree a.u.
electrostatic energy = -22.95044 Hartree a.u.
esr = 0.12495 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42071 Hartree a.u.
n-l pseudopotential energy = 4.52327 Hartree a.u.
exchange-correlation energy = -4.20431 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.43 -12.59 -8.31 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.902557E+00 0.892803E+00 0.623143E+00
H 0.381116E+00 -0.195647E+01 -0.300102E+00
O -0.388436E+00 -0.409492E+00 0.366719E+00
ATOMIC_VELOCITIES
H -0.215203E-03 0.157162E-03 0.315279E-03
H -0.377005E-03 -0.728211E-04 -0.282009E-03
O 0.373083E-04 -0.531338E-05 -0.209595E-05
Forces acting on atoms (au):
H 0.948934E-02 -0.866280E-02 -0.700981E-02
H 0.133150E-01 0.611632E-02 0.367452E-02
O -0.159534E-01 0.166765E-02 0.250251E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 38.43 2.0488
2 4.37 0.0156
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3120 0.00003 0.0 81.2 -17.20205 -17.20205 -17.20166 -17.56097 0.0000 0.0000 -0.0126 *******
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restart file written in 0.796 sec.
3121 0.00003 0.0 79.3 -17.20203 -17.20203 -17.20165 -17.56099 0.0000 0.0000 -0.0126 *******
3122 0.00003 0.0 77.5 -17.20201 -17.20201 -17.20164 -17.56101 0.0000 0.0000 -0.0127 *******
3123 0.00003 0.0 75.7 -17.20200 -17.20200 -17.20164 -17.56103 0.0000 0.0000 -0.0127 *******
3124 0.00003 0.0 73.9 -17.20198 -17.20198 -17.20163 -17.56105 0.0000 0.0000 -0.0127 *******
3125 0.00003 0.0 72.2 -17.20196 -17.20196 -17.20162 -17.56107 0.0000 0.0000 -0.0128 *******
3126 0.00003 0.0 70.6 -17.20195 -17.20195 -17.20161 -17.56109 0.0000 0.0000 -0.0128 *******
3127 0.00003 0.0 69.0 -17.20193 -17.20193 -17.20160 -17.56111 0.0000 0.0000 -0.0129 *******
3128 0.00003 0.0 67.6 -17.20192 -17.20192 -17.20160 -17.56113 0.0000 0.0000 -0.0129 *******
3129 0.00003 0.0 66.2 -17.20190 -17.20190 -17.20159 -17.56114 0.0000 0.0000 -0.0130 *******
3130 0.00003 0.0 65.0 -17.20189 -17.20189 -17.20158 -17.56116 0.0000 0.0000 -0.0130 *******
3131 0.00003 0.0 63.9 -17.20188 -17.20188 -17.20157 -17.56118 0.0000 0.0000 -0.0131 *******
3132 0.00003 0.0 63.0 -17.20186 -17.20186 -17.20157 -17.56120 0.0000 0.0000 -0.0131 *******
3133 0.00003 0.0 62.2 -17.20185 -17.20185 -17.20156 -17.56121 0.0000 0.0000 -0.0131 *******
3134 0.00003 0.0 61.5 -17.20184 -17.20184 -17.20155 -17.56123 0.0000 0.0000 -0.0132 *******
3135 0.00003 0.0 61.1 -17.20183 -17.20183 -17.20154 -17.56124 0.0000 0.0000 -0.0132 *******
3136 0.00003 0.0 60.8 -17.20182 -17.20182 -17.20153 -17.56126 0.0000 0.0000 -0.0133 *******
3137 0.00002 0.0 60.8 -17.20181 -17.20181 -17.20153 -17.56127 0.0000 0.0000 -0.0133 *******
3138 0.00002 0.0 61.0 -17.20181 -17.20181 -17.20152 -17.56129 0.0000 0.0000 -0.0134 *******
3139 0.00002 0.0 61.5 -17.20180 -17.20180 -17.20151 -17.56130 0.0000 0.0000 -0.0134 *******
3140 0.00002 0.0 62.2 -17.20179 -17.20179 -17.20150 -17.56132 0.0000 0.0000 -0.0134 *******
3141 0.00002 0.0 63.2 -17.20179 -17.20179 -17.20149 -17.56133 0.0000 0.0000 -0.0135 *******
3142 0.00002 0.0 64.6 -17.20178 -17.20178 -17.20148 -17.56134 0.0000 0.0000 -0.0135 *******
3143 0.00002 0.0 66.2 -17.20178 -17.20178 -17.20147 -17.56136 0.0000 0.0000 -0.0136 *******
3144 0.00002 0.0 68.2 -17.20178 -17.20178 -17.20145 -17.56137 0.0000 0.0000 -0.0136 *******
3145 0.00002 0.0 70.6 -17.20178 -17.20178 -17.20144 -17.56139 0.0000 0.0000 -0.0137 *******
3146 0.00002 0.0 73.4 -17.20177 -17.20177 -17.20143 -17.56140 0.0000 0.0000 -0.0137 *******
3147 0.00002 0.0 76.7 -17.20177 -17.20177 -17.20141 -17.56141 0.0000 0.0000 -0.0138 *******
3148 0.00002 0.0 80.4 -17.20178 -17.20178 -17.20139 -17.56143 0.0000 0.0000 -0.0138 *******
3149 0.00002 0.0 84.5 -17.20178 -17.20178 -17.20138 -17.56144 0.0000 0.0000 -0.0138 *******
* Physical Quantities at step: 3150
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20178 Hartree a.u.
kinetic energy = 7.85108 Hartree a.u.
electrostatic energy = -22.95094 Hartree a.u.
esr = 0.12597 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42266 Hartree a.u.
n-l pseudopotential energy = 4.52569 Hartree a.u.
exchange-correlation energy = -4.20496 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.44 -12.65 -8.27 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.895444E+00 0.892490E+00 0.652101E+00
H 0.359937E+00 -0.195030E+01 -0.333500E+00
O -0.386654E+00 -0.409860E+00 0.366999E+00
ATOMIC_VELOCITIES
H 0.985965E-04 -0.205443E-03 0.329153E-03
H -0.495334E-04 0.241714E-03 -0.488308E-03
O -0.309091E-05 -0.228501E-05 0.100265E-04
Forces acting on atoms (au):
H 0.672493E-02 -0.481003E-02 -0.788990E-02
H 0.109041E-01 0.225696E-02 0.624301E-02
O -0.174678E-01 0.270286E-02 0.265760E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 44.44 1.9792
2 0.35 0.0153
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3150 0.00002 0.0 89.2 -17.20178 -17.20178 -17.20136 -17.56146 0.0000 0.0000 -0.0139 *******
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3151 0.00003 0.0 94.5 -17.20178 -17.20178 -17.20133 -17.56147 0.0000 0.0000 -0.0139 *******
3152 0.00003 0.0 100.3 -17.20179 -17.20179 -17.20131 -17.56149 0.0000 0.0000 -0.0140 *******
3153 0.00003 0.0 106.7 -17.20179 -17.20179 -17.20129 -17.56150 0.0000 0.0000 -0.0140 *******
3154 0.00003 0.0 113.8 -17.20180 -17.20180 -17.20126 -17.56152 0.0000 0.0000 -0.0141 *******
3155 0.00003 0.0 121.6 -17.20180 -17.20180 -17.20123 -17.56153 0.0000 0.0000 -0.0141 *******
3156 0.00003 0.0 130.1 -17.20181 -17.20181 -17.20119 -17.56155 0.0000 0.0000 -0.0141 *******
3157 0.00003 0.0 139.4 -17.20182 -17.20182 -17.20116 -17.56157 0.0000 0.0000 -0.0142 *******
3158 0.00003 0.0 149.5 -17.20183 -17.20183 -17.20112 -17.56159 0.0000 0.0000 -0.0142 *******
3159 0.00003 0.0 160.4 -17.20184 -17.20184 -17.20108 -17.56160 0.0000 0.0000 -0.0143 *******
3160 0.00004 0.0 172.3 -17.20185 -17.20185 -17.20104 -17.56163 0.0000 0.0000 -0.0143 *******
3161 0.00004 0.0 185.0 -17.20187 -17.20187 -17.20099 -17.56165 0.0000 0.0000 -0.0143 *******
3162 0.00004 0.0 198.8 -17.20188 -17.20188 -17.20093 -17.56167 0.0000 0.0000 -0.0144 *******
3163 0.00004 0.0 213.7 -17.20189 -17.20189 -17.20088 -17.56170 0.0000 0.0000 -0.0144 *******
3164 0.00005 0.0 229.6 -17.20191 -17.20191 -17.20081 -17.56172 0.0000 0.0000 -0.0144 *******
3165 0.00005 0.0 246.7 -17.20192 -17.20192 -17.20075 -17.56175 0.0000 0.0000 -0.0145 *******
3166 0.00005 0.0 265.1 -17.20193 -17.20193 -17.20068 -17.56178 0.0000 0.0000 -0.0145 *******
3167 0.00006 0.0 284.7 -17.20195 -17.20195 -17.20060 -17.56181 0.0000 0.0000 -0.0145 *******
3168 0.00006 0.0 305.6 -17.20196 -17.20196 -17.20051 -17.56185 0.0000 0.0000 -0.0146 *******
3169 0.00007 0.0 328.0 -17.20198 -17.20198 -17.20042 -17.56188 0.0000 0.0000 -0.0146 *******
3170 0.00007 0.0 351.8 -17.20200 -17.20200 -17.20032 -17.56192 0.0000 0.0000 -0.0146 *******
3171 0.00008 0.0 377.2 -17.20201 -17.20201 -17.20022 -17.56196 0.0000 0.0000 -0.0146 *******
3172 0.00008 0.0 404.1 -17.20203 -17.20203 -17.20011 -17.56201 0.0000 0.0000 -0.0147 *******
3173 0.00009 0.0 432.7 -17.20204 -17.20204 -17.19999 -17.56206 0.0000 0.0000 -0.0147 *******
3174 0.00009 0.0 463.1 -17.20206 -17.20206 -17.19986 -17.56211 0.0000 0.0000 -0.0147 *******
3175 0.00010 0.0 495.3 -17.20207 -17.20207 -17.19972 -17.56216 0.0000 0.0000 -0.0147 *******
3176 0.00011 0.0 529.4 -17.20208 -17.20208 -17.19957 -17.56222 0.0000 0.0000 -0.0148 *******
3177 0.00011 0.0 565.4 -17.20209 -17.20209 -17.19941 -17.56229 0.0000 0.0000 -0.0148 *******
3178 0.00012 0.0 603.5 -17.20210 -17.20210 -17.19924 -17.56235 0.0000 0.0000 -0.0148 *******
3179 0.00013 0.0 643.6 -17.20211 -17.20211 -17.19906 -17.56243 0.0000 0.0000 -0.0148 *******
* Physical Quantities at step: 3180
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20212 Hartree a.u.
kinetic energy = 7.85439 Hartree a.u.
electrostatic energy = -22.94972 Hartree a.u.
esr = 0.12607 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42472 Hartree a.u.
n-l pseudopotential energy = 4.52345 Hartree a.u.
exchange-correlation energy = -4.20552 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.51 -8.39 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.930282E+00 0.846795E+00 0.683725E+00
H 0.382154E+00 -0.190606E+01 -0.396278E+00
O -0.390248E+00 -0.409769E+00 0.368961E+00
ATOMIC_VELOCITIES
H 0.741562E-03 -0.874501E-03 0.389548E-03
H 0.605151E-03 0.796252E-03 -0.971606E-03
O -0.848411E-04 0.492959E-05 0.366688E-04
Forces acting on atoms (au):
H -0.364830E-02 0.587300E-02 -0.794913E-02
H -0.423481E-04 -0.639089E-02 0.125258E-01
O -0.687938E-02 0.132553E-02 -0.587076E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 329.83 1.8690
2 26.30 0.0155
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3180 0.00014 0.0 686.0 -17.20212 -17.20212 -17.19886 -17.56250 0.0000 0.0000 -0.0148 *******
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3181 0.00015 0.0 730.5 -17.20213 -17.20213 -17.19866 -17.56259 0.0000 0.0000 -0.0148 *******
3182 0.00016 0.0 777.4 -17.20213 -17.20213 -17.19844 -17.56268 0.0000 0.0000 -0.0148 *******
3183 0.00017 0.0 826.7 -17.20213 -17.20213 -17.19821 -17.56277 0.0000 0.0000 -0.0148 *******
3184 0.00018 0.0 878.3 -17.20213 -17.20213 -17.19796 -17.56288 0.0000 0.0000 -0.0148 *******
3185 0.00019 0.0 932.5 -17.20213 -17.20213 -17.19770 -17.56298 0.0000 0.0000 -0.0148 *******
3186 0.00021 0.0 989.2 -17.20213 -17.20213 -17.19743 -17.56310 0.0000 0.0000 -0.0148 *******
3187 0.00022 0.0 1048.5 -17.20212 -17.20212 -17.19714 -17.56323 0.0000 0.0000 -0.0148 *******
3188 0.00024 0.0 1110.4 -17.20210 -17.20210 -17.19683 -17.56336 0.0000 0.0000 -0.0148 *******
3189 0.00025 0.0 1175.0 -17.20209 -17.20209 -17.19650 -17.56350 0.0000 0.0000 -0.0147 *******
3190 0.00027 0.0 1242.3 -17.20206 -17.20206 -17.19616 -17.56365 0.0000 0.0000 -0.0147 *******
3191 0.00028 0.0 1312.2 -17.20204 -17.20204 -17.19581 -17.56381 0.0000 0.0000 -0.0147 *******
3192 0.00030 0.0 1384.8 -17.20201 -17.20201 -17.19543 -17.56398 0.0000 0.0000 -0.0146 *******
3193 0.00032 0.0 1460.1 -17.20197 -17.20197 -17.19504 -17.56416 0.0000 0.0000 -0.0146 *******
3194 0.00034 0.0 1538.1 -17.20193 -17.20193 -17.19462 -17.56435 0.0000 0.0000 -0.0146 *******
3195 0.00036 0.0 1618.6 -17.20188 -17.20188 -17.19419 -17.56456 0.0000 0.0000 -0.0145 *******
3196 0.00038 0.0 1701.7 -17.20183 -17.20183 -17.19375 -17.56477 0.0000 0.0000 -0.0145 *******
3197 0.00040 0.0 1787.2 -17.20177 -17.20177 -17.19328 -17.56500 0.0000 0.0000 -0.0144 *******
3198 0.00043 0.0 1875.0 -17.20170 -17.20170 -17.19279 -17.56524 0.0000 0.0000 -0.0144 *******
3199 0.00045 0.0 1965.1 -17.20162 -17.20162 -17.19229 -17.56550 0.0000 0.0000 -0.0143 *******
3200 0.00048 0.0 2057.3 -17.20154 -17.20154 -17.19177 -17.56577 0.0000 0.0000 -0.0142 *******
3201 0.00050 0.0 2151.4 -17.20145 -17.20145 -17.19123 -17.56606 0.0000 0.0000 -0.0141 *******
3202 0.00053 0.0 2247.2 -17.20135 -17.20135 -17.19068 -17.56636 0.0000 0.0000 -0.0141 *******
3203 0.00056 0.0 2344.5 -17.20124 -17.20124 -17.19011 -17.56668 0.0000 0.0000 -0.0140 *******
3204 0.00059 0.0 2443.0 -17.20113 -17.20113 -17.18952 -17.56701 0.0000 0.0000 -0.0139 *******
3205 0.00062 0.0 2542.6 -17.20100 -17.20100 -17.18892 -17.56736 0.0000 0.0000 -0.0138 *******
3206 0.00065 0.0 2642.7 -17.20086 -17.20086 -17.18831 -17.56773 0.0000 0.0000 -0.0137 *******
3207 0.00068 0.0 2743.3 -17.20072 -17.20072 -17.18769 -17.56812 0.0000 0.0000 -0.0135 *******
3208 0.00071 0.0 2843.8 -17.20056 -17.20056 -17.18705 -17.56853 0.0000 0.0000 -0.0134 *******
3209 0.00075 0.0 2944.0 -17.20040 -17.20040 -17.18641 -17.56896 0.0000 0.0000 -0.0133 *******
* Physical Quantities at step: 3210
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20022 Hartree a.u.
kinetic energy = 7.84897 Hartree a.u.
electrostatic energy = -22.94677 Hartree a.u.
esr = 0.11903 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41033 Hartree a.u.
n-l pseudopotential energy = 4.50859 Hartree a.u.
exchange-correlation energy = -4.20067 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -11.96 -8.76 -6.50
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.103654E+01 0.722175E+00 0.726974E+00
H 0.474898E+00 -0.179310E+01 -0.520237E+00
O -0.402785E+00 -0.409034E+00 0.374046E+00
ATOMIC_VELOCITIES
H 0.158252E-02 -0.193712E-02 0.607038E-03
H 0.140504E-02 0.178824E-02 -0.181193E-02
O -0.188212E-03 0.937933E-05 0.759065E-04
Forces acting on atoms (au):
H -0.278046E-01 0.247995E-01 -0.760388E-02
H -0.252837E-01 -0.198577E-01 0.273792E-01
O 0.316827E-01 -0.414237E-02 -0.122246E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1458.34 1.7097
2 126.71 0.0170
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3210 0.00078 0.0 3043.4 -17.20022 -17.20022 -17.18576 -17.56940 0.0000 0.0000 -0.0132 *******
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3211 0.00081 0.0 3141.6 -17.20003 -17.20003 -17.18511 -17.56987 0.0000 0.0000 -0.0130 *******
3212 0.00085 0.0 3238.1 -17.19984 -17.19984 -17.18446 -17.57036 0.0000 0.0000 -0.0129 *******
3213 0.00089 0.0 3332.6 -17.19963 -17.19963 -17.18380 -17.57087 0.0000 0.0000 -0.0127 *******
3214 0.00092 0.0 3424.4 -17.19941 -17.19941 -17.18315 -17.57140 0.0000 0.0000 -0.0126 *******
3215 0.00096 0.0 3513.3 -17.19919 -17.19919 -17.18250 -17.57195 0.0000 0.0000 -0.0124 *******
3216 0.00099 0.0 3598.6 -17.19895 -17.19895 -17.18186 -17.57252 0.0000 0.0000 -0.0123 *******
3217 0.00103 0.0 3680.0 -17.19871 -17.19871 -17.18123 -17.57312 0.0000 0.0000 -0.0121 *******
3218 0.00107 0.0 3756.9 -17.19846 -17.19846 -17.18061 -17.57374 0.0000 0.0000 -0.0119 *******
3219 0.00110 0.0 3828.8 -17.19819 -17.19819 -17.18001 -17.57438 0.0000 0.0000 -0.0117 *******
3220 0.00114 0.0 3895.4 -17.19793 -17.19793 -17.17942 -17.57504 0.0000 0.0000 -0.0115 *******
3221 0.00117 0.0 3956.3 -17.19765 -17.19765 -17.17886 -17.57572 0.0000 0.0000 -0.0114 *******
3222 0.00121 0.0 4010.9 -17.19737 -17.19737 -17.17832 -17.57642 0.0000 0.0000 -0.0112 *******
3223 0.00124 0.0 4059.1 -17.19708 -17.19708 -17.17780 -17.57715 0.0000 0.0000 -0.0110 *******
3224 0.00127 0.0 4100.4 -17.19679 -17.19679 -17.17732 -17.57789 0.0000 0.0000 -0.0108 *******
3225 0.00131 0.0 4134.5 -17.19650 -17.19650 -17.17686 -17.57866 0.0000 0.0000 -0.0106 *******
3226 0.00134 0.0 4161.4 -17.19620 -17.19620 -17.17644 -17.57945 0.0000 0.0000 -0.0104 *******
3227 0.00137 0.0 4180.7 -17.19590 -17.19590 -17.17605 -17.58025 0.0000 0.0000 -0.0102 *******
3228 0.00139 0.0 4192.4 -17.19560 -17.19560 -17.17569 -17.58107 0.0000 0.0000 -0.0100 *******
3229 0.00142 0.0 4196.4 -17.19531 -17.19531 -17.17537 -17.58190 0.0000 0.0000 -0.0098 *******
3230 0.00144 0.0 4192.7 -17.19501 -17.19501 -17.17509 -17.58275 0.0000 0.0000 -0.0096 *******
3231 0.00146 0.0 4181.4 -17.19471 -17.19471 -17.17485 -17.58362 0.0000 0.0000 -0.0094 *******
3232 0.00148 0.0 4162.6 -17.19442 -17.19442 -17.17465 -17.58450 0.0000 0.0000 -0.0092 *******
3233 0.00150 0.0 4136.4 -17.19413 -17.19413 -17.17448 -17.58539 0.0000 0.0000 -0.0090 *******
3234 0.00151 0.0 4103.2 -17.19385 -17.19385 -17.17436 -17.58629 0.0000 0.0000 -0.0088 *******
3235 0.00153 0.0 4063.0 -17.19357 -17.19357 -17.17427 -17.58720 0.0000 0.0000 -0.0086 *******
3236 0.00154 0.0 4016.4 -17.19330 -17.19330 -17.17422 -17.58812 0.0000 0.0000 -0.0084 *******
3237 0.00154 0.0 3963.7 -17.19304 -17.19304 -17.17421 -17.58904 0.0000 0.0000 -0.0082 *******
3238 0.00155 0.0 3905.3 -17.19279 -17.19279 -17.17424 -17.58997 0.0000 0.0000 -0.0080 *******
3239 0.00155 0.0 3841.6 -17.19255 -17.19255 -17.17430 -17.59090 0.0000 0.0000 -0.0078 *******
* Physical Quantities at step: 3240
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19232 Hartree a.u.
kinetic energy = 7.82439 Hartree a.u.
electrostatic energy = -22.93770 Hartree a.u.
esr = 0.10694 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.37754 Hartree a.u.
n-l pseudopotential energy = 4.48587 Hartree a.u.
exchange-correlation energy = -4.18734 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.51 -11.21 -9.30 -6.50
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.117835E+01 0.517298E+00 0.798627E+00
H 0.594933E+00 -0.159238E+01 -0.705733E+00
O -0.419281E+00 -0.408772E+00 0.381218E+00
ATOMIC_VELOCITIES
H 0.124333E-02 -0.232285E-02 0.100105E-02
H 0.913237E-03 0.244205E-02 -0.209710E-02
O -0.135861E-03 -0.750951E-05 0.690496E-04
Forces acting on atoms (au):
H -0.441364E-01 0.445387E-01 -0.497374E-02
H -0.441512E-01 -0.378012E-01 0.373530E-01
O 0.688977E-01 -0.665003E-02 -0.246662E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1850.84 1.5364
2 71.48 0.0193
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3240 0.00155 0.0 3773.2 -17.19232 -17.19232 -17.17439 -17.59183 0.0000 0.0000 -0.0076 *******
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restart file written in 0.774 sec.
3241 0.00155 0.0 3700.4 -17.19210 -17.19210 -17.17452 -17.59276 0.0000 0.0000 -0.0075 *******
3242 0.00154 0.0 3624.0 -17.19189 -17.19189 -17.17468 -17.59369 0.0000 0.0000 -0.0073 *******
3243 0.00154 0.0 3544.2 -17.19170 -17.19170 -17.17486 -17.59462 0.0000 0.0000 -0.0071 *******
3244 0.00153 0.0 3461.8 -17.19152 -17.19152 -17.17507 -17.59554 0.0000 0.0000 -0.0070 *******
3245 0.00151 0.0 3377.2 -17.19135 -17.19135 -17.17531 -17.59646 0.0000 0.0000 -0.0068 *******
3246 0.00150 0.0 3291.0 -17.19119 -17.19119 -17.17556 -17.59737 0.0000 0.0000 -0.0066 *******
3247 0.00148 0.0 3203.6 -17.19105 -17.19105 -17.17584 -17.59827 0.0000 0.0000 -0.0065 *******
3248 0.00147 0.0 3115.5 -17.19093 -17.19093 -17.17613 -17.59916 0.0000 0.0000 -0.0064 *******
3249 0.00145 0.0 3027.3 -17.19082 -17.19082 -17.17644 -17.60004 0.0000 0.0000 -0.0062 *******
3250 0.00142 0.0 2939.3 -17.19073 -17.19073 -17.17676 -17.60091 0.0000 0.0000 -0.0061 *******
3251 0.00140 0.0 2852.0 -17.19065 -17.19065 -17.17710 -17.60176 0.0000 0.0000 -0.0060 *******
3252 0.00138 0.0 2765.7 -17.19058 -17.19058 -17.17744 -17.60260 0.0000 0.0000 -0.0058 *******
3253 0.00135 0.0 2680.9 -17.19053 -17.19053 -17.17779 -17.60343 0.0000 0.0000 -0.0057 *******
3254 0.00132 0.0 2597.9 -17.19049 -17.19049 -17.17815 -17.60424 0.0000 0.0000 -0.0056 *******
3255 0.00130 0.0 2516.8 -17.19047 -17.19047 -17.17852 -17.60503 0.0000 0.0000 -0.0055 *******
3256 0.00127 0.0 2438.1 -17.19046 -17.19046 -17.17888 -17.60581 0.0000 0.0000 -0.0054 *******
3257 0.00124 0.0 2361.9 -17.19047 -17.19047 -17.17925 -17.60658 0.0000 0.0000 -0.0053 *******
3258 0.00121 0.0 2288.4 -17.19049 -17.19049 -17.17962 -17.60732 0.0000 0.0000 -0.0052 *******
3259 0.00119 0.0 2217.8 -17.19052 -17.19052 -17.17998 -17.60805 0.0000 0.0000 -0.0051 *******
3260 0.00116 0.0 2150.2 -17.19056 -17.19056 -17.18035 -17.60876 0.0000 0.0000 -0.0051 *******
3261 0.00113 0.0 2085.6 -17.19062 -17.19062 -17.18071 -17.60946 0.0000 0.0000 -0.0050 *******
3262 0.00110 0.0 2024.3 -17.19069 -17.19069 -17.18107 -17.61013 0.0000 0.0000 -0.0049 *******
3263 0.00107 0.0 1966.2 -17.19077 -17.19077 -17.18143 -17.61079 0.0000 0.0000 -0.0048 *******
3264 0.00105 0.0 1911.3 -17.19086 -17.19086 -17.18178 -17.61144 0.0000 0.0000 -0.0048 *******
3265 0.00102 0.0 1859.6 -17.19096 -17.19096 -17.18213 -17.61206 0.0000 0.0000 -0.0047 *******
3266 0.00099 0.0 1811.1 -17.19107 -17.19107 -17.18247 -17.61268 0.0000 0.0000 -0.0046 *******
3267 0.00097 0.0 1765.9 -17.19119 -17.19119 -17.18281 -17.61327 0.0000 0.0000 -0.0046 *******
3268 0.00094 0.0 1723.7 -17.19132 -17.19132 -17.18314 -17.61385 0.0000 0.0000 -0.0045 *******
3269 0.00092 0.0 1684.6 -17.19146 -17.19146 -17.18346 -17.61442 0.0000 0.0000 -0.0045 *******
* Physical Quantities at step: 3270
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19161 Hartree a.u.
kinetic energy = 7.81508 Hartree a.u.
electrostatic energy = -22.92859 Hartree a.u.
esr = 0.10785 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.37800 Hartree a.u.
n-l pseudopotential energy = 4.48307 Hartree a.u.
exchange-correlation energy = -4.18318 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.67 -11.15 -9.53 -6.60
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.122765E+01 0.356190E+00 0.907232E+00
H 0.602275E+00 -0.140397E+01 -0.869051E+00
O -0.422849E+00 -0.410492E+00 0.384665E+00
ATOMIC_VELOCITIES
H -0.101598E-03 -0.111970E-02 0.140058E-02
H -0.717129E-03 0.156360E-02 -0.151089E-02
O 0.515787E-04 -0.279653E-04 0.694962E-05
Forces acting on atoms (au):
H -0.209543E-01 0.380830E-01 -0.400264E-02
H -0.220433E-01 -0.383452E-01 0.234522E-01
O 0.351117E-01 -0.354307E-03 -0.141716E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 818.86 1.3462
2 10.72 0.0194
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3270 0.00090 0.0 1648.4 -17.19161 -17.19161 -17.18378 -17.61497 0.0000 0.0000 -0.0044 *******
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3271 0.00088 0.0 1615.1 -17.19176 -17.19176 -17.18409 -17.61551 0.0000 0.0000 -0.0044 *******
3272 0.00085 0.0 1584.6 -17.19193 -17.19193 -17.18440 -17.61603 0.0000 0.0000 -0.0043 *******
3273 0.00084 0.0 1556.7 -17.19209 -17.19209 -17.18470 -17.61654 0.0000 0.0000 -0.0043 *******
3274 0.00082 0.0 1531.4 -17.19227 -17.19227 -17.18499 -17.61705 0.0000 0.0000 -0.0042 *******
3275 0.00080 0.0 1508.4 -17.19245 -17.19245 -17.18529 -17.61754 0.0000 0.0000 -0.0042 *******
3276 0.00078 0.0 1487.7 -17.19264 -17.19264 -17.18557 -17.61802 0.0000 0.0000 -0.0041 *******
3277 0.00077 0.0 1469.1 -17.19283 -17.19283 -17.18585 -17.61848 0.0000 0.0000 -0.0041 *******
3278 0.00075 0.0 1452.5 -17.19302 -17.19302 -17.18612 -17.61894 0.0000 0.0000 -0.0041 *******
3279 0.00074 0.0 1437.8 -17.19322 -17.19322 -17.18639 -17.61939 0.0000 0.0000 -0.0040 *******
3280 0.00072 0.0 1424.8 -17.19343 -17.19343 -17.18666 -17.61983 0.0000 0.0000 -0.0040 *******
3281 0.00071 0.0 1413.4 -17.19363 -17.19363 -17.18692 -17.62027 0.0000 0.0000 -0.0039 *******
3282 0.00070 0.0 1403.4 -17.19384 -17.19384 -17.18718 -17.62069 0.0000 0.0000 -0.0039 *******
3283 0.00069 0.0 1394.7 -17.19405 -17.19405 -17.18743 -17.62111 0.0000 0.0000 -0.0039 *******
3284 0.00068 0.0 1387.2 -17.19427 -17.19427 -17.18768 -17.62153 0.0000 0.0000 -0.0038 *******
3285 0.00067 0.0 1380.7 -17.19449 -17.19449 -17.18793 -17.62193 0.0000 0.0000 -0.0038 *******
3286 0.00066 0.0 1375.2 -17.19470 -17.19470 -17.18817 -17.62233 0.0000 0.0000 -0.0038 *******
3287 0.00065 0.0 1370.4 -17.19492 -17.19492 -17.18841 -17.62273 0.0000 0.0000 -0.0037 *******
3288 0.00064 0.0 1366.3 -17.19514 -17.19514 -17.18865 -17.62312 0.0000 0.0000 -0.0037 *******
3289 0.00064 0.0 1362.8 -17.19536 -17.19536 -17.18889 -17.62351 0.0000 0.0000 -0.0037 *******
3290 0.00063 0.0 1359.7 -17.19558 -17.19558 -17.18912 -17.62389 0.0000 0.0000 -0.0036 *******
3291 0.00063 0.0 1356.9 -17.19580 -17.19580 -17.18935 -17.62427 0.0000 0.0000 -0.0036 *******
3292 0.00062 0.0 1354.3 -17.19602 -17.19602 -17.18959 -17.62464 0.0000 0.0000 -0.0036 *******
3293 0.00061 0.0 1351.9 -17.19624 -17.19624 -17.18981 -17.62501 0.0000 0.0000 -0.0035 *******
3294 0.00061 0.0 1349.5 -17.19645 -17.19645 -17.19004 -17.62538 0.0000 0.0000 -0.0035 *******
3295 0.00060 0.0 1347.1 -17.19667 -17.19667 -17.19027 -17.62575 0.0000 0.0000 -0.0035 *******
3296 0.00060 0.0 1344.5 -17.19688 -17.19688 -17.19050 -17.62611 0.0000 0.0000 -0.0034 *******
3297 0.00060 0.0 1341.7 -17.19709 -17.19709 -17.19072 -17.62647 0.0000 0.0000 -0.0034 *******
3298 0.00059 0.0 1338.7 -17.19730 -17.19730 -17.19094 -17.62683 0.0000 0.0000 -0.0034 *******
3299 0.00059 0.0 1335.2 -17.19751 -17.19751 -17.19117 -17.62718 0.0000 0.0000 -0.0033 *******
* Physical Quantities at step: 3300
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19771 Hartree a.u.
kinetic energy = 7.83282 Hartree a.u.
electrostatic energy = -22.93523 Hartree a.u.
esr = 0.11551 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.39909 Hartree a.u.
n-l pseudopotential energy = 4.49613 Hartree a.u.
exchange-correlation energy = -4.19234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.65 -11.60 -9.22 -6.60
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.118587E+01 0.311668E+00 0.104394E+01
H 0.495138E+00 -0.131718E+01 -0.986349E+00
O -0.413468E+00 -0.413155E+00 0.383441E+00
ATOMIC_VELOCITIES
H -0.689672E-03 0.107952E-04 0.156440E-02
H -0.147123E-02 0.435166E-03 -0.113504E-02
O 0.136134E-03 -0.280949E-04 -0.270488E-04
Forces acting on atoms (au):
H 0.249311E-03 0.147269E-01 -0.113360E-01
H 0.547213E-02 -0.202404E-01 0.131674E-01
O 0.982490E-02 0.309494E-02 -0.309857E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 634.90 1.1300
2 61.57 0.0172
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3300 0.00058 0.0 1331.4 -17.19771 -17.19771 -17.19139 -17.62754 0.0000 0.0000 -0.0033 *******
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3301 0.00058 0.0 1327.0 -17.19792 -17.19792 -17.19161 -17.62789 0.0000 0.0000 -0.0033 *******
3302 0.00058 0.0 1322.2 -17.19811 -17.19811 -17.19183 -17.62823 0.0000 0.0000 -0.0032 *******
3303 0.00057 0.0 1316.7 -17.19831 -17.19831 -17.19205 -17.62858 0.0000 0.0000 -0.0032 *******
3304 0.00057 0.0 1310.6 -17.19850 -17.19850 -17.19227 -17.62892 0.0000 0.0000 -0.0032 *******
3305 0.00056 0.0 1303.9 -17.19869 -17.19869 -17.19249 -17.62926 0.0000 0.0000 -0.0031 *******
3306 0.00056 0.0 1296.5 -17.19887 -17.19887 -17.19271 -17.62960 0.0000 0.0000 -0.0031 *******
3307 0.00056 0.0 1288.4 -17.19905 -17.19905 -17.19293 -17.62994 0.0000 0.0000 -0.0031 *******
3308 0.00055 0.0 1279.6 -17.19922 -17.19922 -17.19315 -17.63027 0.0000 0.0000 -0.0031 *******
3309 0.00055 0.0 1270.0 -17.19939 -17.19939 -17.19336 -17.63060 0.0000 0.0000 -0.0030 *******
3310 0.00054 0.0 1259.7 -17.19956 -17.19956 -17.19358 -17.63093 0.0000 0.0000 -0.0030 *******
3311 0.00054 0.0 1248.6 -17.19972 -17.19972 -17.19379 -17.63125 0.0000 0.0000 -0.0030 *******
3312 0.00053 0.0 1236.8 -17.19988 -17.19988 -17.19400 -17.63158 0.0000 0.0000 -0.0029 *******
3313 0.00053 0.0 1224.2 -17.20003 -17.20003 -17.19422 -17.63190 0.0000 0.0000 -0.0029 *******
3314 0.00052 0.0 1210.8 -17.20018 -17.20018 -17.19443 -17.63221 0.0000 0.0000 -0.0029 *******
3315 0.00052 0.0 1196.7 -17.20032 -17.20032 -17.19464 -17.63253 0.0000 0.0000 -0.0029 *******
3316 0.00051 0.0 1182.0 -17.20046 -17.20046 -17.19485 -17.63284 0.0000 0.0000 -0.0028 *******
3317 0.00051 0.0 1166.5 -17.20059 -17.20059 -17.19505 -17.63315 0.0000 0.0000 -0.0028 *******
3318 0.00050 0.0 1150.3 -17.20072 -17.20072 -17.19526 -17.63345 0.0000 0.0000 -0.0028 *******
3319 0.00049 0.0 1133.5 -17.20084 -17.20084 -17.19546 -17.63375 0.0000 0.0000 -0.0028 *******
3320 0.00049 0.0 1116.0 -17.20096 -17.20096 -17.19566 -17.63405 0.0000 0.0000 -0.0028 *******
3321 0.00048 0.0 1098.0 -17.20108 -17.20108 -17.19586 -17.63434 0.0000 0.0000 -0.0027 *******
3322 0.00047 0.0 1079.4 -17.20119 -17.20119 -17.19606 -17.63463 0.0000 0.0000 -0.0027 *******
3323 0.00047 0.0 1060.2 -17.20129 -17.20129 -17.19625 -17.63491 0.0000 0.0000 -0.0027 *******
3324 0.00046 0.0 1040.6 -17.20139 -17.20139 -17.19645 -17.63520 0.0000 0.0000 -0.0027 *******
3325 0.00045 0.0 1020.5 -17.20149 -17.20149 -17.19664 -17.63547 0.0000 0.0000 -0.0027 *******
3326 0.00045 0.0 1000.0 -17.20158 -17.20158 -17.19683 -17.63574 0.0000 0.0000 -0.0027 *******
3327 0.00044 0.0 979.1 -17.20166 -17.20166 -17.19701 -17.63601 0.0000 0.0000 -0.0027 *******
3328 0.00043 0.0 957.9 -17.20174 -17.20174 -17.19719 -17.63628 0.0000 0.0000 -0.0026 *******
3329 0.00042 0.0 936.4 -17.20182 -17.20182 -17.19737 -17.63653 0.0000 0.0000 -0.0026 *******
* Physical Quantities at step: 3330
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20189 Hartree a.u.
kinetic energy = 7.83780 Hartree a.u.
electrostatic energy = -22.94500 Hartree a.u.
esr = 0.11761 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40425 Hartree a.u.
n-l pseudopotential energy = 4.50659 Hartree a.u.
exchange-correlation energy = -4.19704 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.48 -12.07 -8.74 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.111864E+01 0.332875E+00 0.117219E+01
H 0.364488E+00 -0.130516E+01 -0.107185E+01
O -0.401002E+00 -0.415248E+00 0.380749E+00
ATOMIC_VELOCITIES
H -0.755120E-03 0.335632E-03 0.120157E-02
H -0.133128E-02 -0.475490E-04 -0.731096E-03
O 0.131440E-03 -0.181488E-04 -0.296391E-04
Forces acting on atoms (au):
H 0.641596E-02 -0.190106E-02 -0.179013E-01
H 0.158624E-01 -0.300339E-02 0.133271E-01
O 0.147545E-02 0.178304E-02 -0.112396E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 428.95 0.9677
2 56.75 0.0150
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3330 0.00042 0.0 914.7 -17.20189 -17.20189 -17.19755 -17.63679 0.0000 0.0000 -0.0026 *******
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3331 0.00041 0.0 892.7 -17.20196 -17.20196 -17.19772 -17.63704 0.0000 0.0000 -0.0026 *******
3332 0.00040 0.0 870.5 -17.20203 -17.20203 -17.19789 -17.63728 0.0000 0.0000 -0.0026 *******
3333 0.00039 0.0 848.2 -17.20209 -17.20209 -17.19806 -17.63752 0.0000 0.0000 -0.0026 *******
3334 0.00038 0.0 825.8 -17.20214 -17.20214 -17.19822 -17.63775 0.0000 0.0000 -0.0026 *******
3335 0.00037 0.0 803.3 -17.20220 -17.20220 -17.19838 -17.63798 0.0000 0.0000 -0.0026 *******
3336 0.00037 0.0 780.9 -17.20225 -17.20225 -17.19854 -17.63821 0.0000 0.0000 -0.0026 *******
3337 0.00036 0.0 758.4 -17.20229 -17.20229 -17.19869 -17.63843 0.0000 0.0000 -0.0026 *******
3338 0.00035 0.0 735.9 -17.20234 -17.20234 -17.19884 -17.63864 0.0000 0.0000 -0.0026 *******
3339 0.00034 0.0 713.6 -17.20238 -17.20238 -17.19899 -17.63885 0.0000 0.0000 -0.0026 *******
3340 0.00033 0.0 691.3 -17.20241 -17.20241 -17.19913 -17.63905 0.0000 0.0000 -0.0026 *******
in while: event_index 11
========================================
EMPLOY RULES:
CURRENT_NFI= 3341
event_index= 11
event_step== 3341
========================================
RULE EVENT: isave 200
RULE EVENT: iprint 200
RULE EVENT: electron_damping 0.000000000000000E+000
in while after: event_index 12
3341 0.00032 0.0 669.2 -17.20245 -17.20245 -17.19927 -17.63925 0.0000 0.0000 -0.0026 *******
3342 0.00031 0.0 647.2 -17.20248 -17.20248 -17.19940 -17.63944 0.0000 0.0000 -0.0026 *******
3343 0.00030 0.0 625.5 -17.20251 -17.20251 -17.19953 -17.63963 0.0000 0.0000 -0.0027 *******
3344 0.00030 0.0 603.9 -17.20253 -17.20253 -17.19966 -17.63982 0.0000 0.0000 -0.0027 *******
3345 0.00029 0.0 582.6 -17.20255 -17.20255 -17.19979 -17.63999 0.0000 0.0000 -0.0027 *******
3346 0.00028 0.0 561.6 -17.20257 -17.20257 -17.19991 -17.64017 0.0000 0.0000 -0.0027 *******
3347 0.00027 0.0 540.8 -17.20259 -17.20259 -17.20002 -17.64033 0.0000 0.0000 -0.0027 *******
3348 0.00026 0.0 520.4 -17.20261 -17.20261 -17.20014 -17.64050 0.0000 0.0000 -0.0027 *******
3349 0.00025 0.0 500.2 -17.20262 -17.20262 -17.20025 -17.64065 0.0000 0.0000 -0.0027 *******
3350 0.00025 0.0 480.4 -17.20263 -17.20263 -17.20035 -17.64081 0.0000 0.0000 -0.0028 *******
3351 0.00024 0.0 460.9 -17.20264 -17.20264 -17.20045 -17.64095 0.0000 0.0000 -0.0028 *******
3352 0.00023 0.0 441.8 -17.20265 -17.20265 -17.20055 -17.64110 0.0000 0.0000 -0.0028 *******
3353 0.00022 0.0 423.1 -17.20266 -17.20266 -17.20065 -17.64123 0.0000 0.0000 -0.0028 *******
3354 0.00021 0.0 404.8 -17.20266 -17.20266 -17.20074 -17.64137 0.0000 0.0000 -0.0028 *******
3355 0.00021 0.0 386.8 -17.20267 -17.20267 -17.20083 -17.64150 0.0000 0.0000 -0.0029 *******
3356 0.00020 0.0 369.3 -17.20267 -17.20267 -17.20092 -17.64162 0.0000 0.0000 -0.0029 *******
3357 0.00019 0.0 352.1 -17.20267 -17.20267 -17.20100 -17.64174 0.0000 0.0000 -0.0029 *******
3358 0.00018 0.0 335.4 -17.20267 -17.20267 -17.20108 -17.64186 0.0000 0.0000 -0.0029 *******
3359 0.00018 0.0 319.1 -17.20267 -17.20267 -17.20115 -17.64197 0.0000 0.0000 -0.0030 *******
* Physical Quantities at step: 3360
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20267 Hartree a.u.
kinetic energy = 7.83918 Hartree a.u.
electrostatic energy = -22.94843 Hartree a.u.
esr = 0.12063 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41015 Hartree a.u.
n-l pseudopotential energy = 4.51628 Hartree a.u.
exchange-correlation energy = -4.19955 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.43 -12.43 -8.43 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105764E+01 0.358187E+00 0.125277E+01
H 0.266412E+00 -0.131057E+01 -0.111568E+01
O -0.390980E+00 -0.416502E+00 0.378433E+00
ATOMIC_VELOCITIES
H -0.559062E-03 0.196688E-03 0.591459E-03
H -0.817388E-03 -0.325866E-04 -0.264266E-03
O 0.867144E-04 -0.103382E-04 -0.206127E-04
Forces acting on atoms (au):
H 0.102501E-01 -0.513456E-02 -0.151071E-01
H 0.171742E-01 0.204082E-02 0.890509E-02
O -0.145074E-01 0.127063E-02 0.292762E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 139.26 0.8784
2 24.72 0.0136
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3360 0.00017 0.0 303.2 -17.20267 -17.20267 -17.20123 -17.64207 0.0000 0.0000 -0.0030 *******
writing restart file: .//cp_91.save
restart file written in 0.778 sec.
3361 0.00016 0.0 287.8 -17.20266 -17.20266 -17.20129 -17.64218 0.0000 0.0000 -0.0030 *******
3362 0.00016 0.0 272.8 -17.20266 -17.20266 -17.20136 -17.64227 0.0000 0.0000 -0.0031 *******
3363 0.00015 0.0 258.2 -17.20265 -17.20265 -17.20142 -17.64237 0.0000 0.0000 -0.0031 *******
3364 0.00014 0.0 244.0 -17.20264 -17.20264 -17.20149 -17.64246 0.0000 0.0000 -0.0031 *******
3365 0.00014 0.0 230.3 -17.20264 -17.20264 -17.20154 -17.64254 0.0000 0.0000 -0.0032 *******
3366 0.00013 0.0 217.0 -17.20263 -17.20263 -17.20160 -17.64262 0.0000 0.0000 -0.0032 *******
3367 0.00012 0.0 204.1 -17.20262 -17.20262 -17.20165 -17.64270 0.0000 0.0000 -0.0032 *******
3368 0.00012 0.0 191.7 -17.20261 -17.20261 -17.20170 -17.64278 0.0000 0.0000 -0.0033 *******
3369 0.00011 0.0 179.7 -17.20260 -17.20260 -17.20175 -17.64285 0.0000 0.0000 -0.0033 *******
3370 0.00011 0.0 168.1 -17.20260 -17.20260 -17.20180 -17.64292 0.0000 0.0000 -0.0033 *******
3371 0.00010 0.0 157.0 -17.20259 -17.20259 -17.20184 -17.64298 0.0000 0.0000 -0.0034 *******
3372 0.00010 0.0 146.3 -17.20258 -17.20258 -17.20188 -17.64304 0.0000 0.0000 -0.0034 *******
3373 0.00009 0.0 136.0 -17.20257 -17.20257 -17.20192 -17.64310 0.0000 0.0000 -0.0035 *******
3374 0.00009 0.0 126.1 -17.20256 -17.20256 -17.20196 -17.64315 0.0000 0.0000 -0.0035 *******
3375 0.00008 0.0 116.6 -17.20255 -17.20255 -17.20199 -17.64321 0.0000 0.0000 -0.0035 *******
3376 0.00008 0.0 107.5 -17.20254 -17.20254 -17.20203 -17.64326 0.0000 0.0000 -0.0036 *******
3377 0.00007 0.0 98.9 -17.20253 -17.20253 -17.20206 -17.64330 0.0000 0.0000 -0.0036 *******
3378 0.00007 0.0 90.6 -17.20252 -17.20252 -17.20209 -17.64335 0.0000 0.0000 -0.0037 *******
3379 0.00006 0.0 82.8 -17.20251 -17.20251 -17.20211 -17.64339 0.0000 0.0000 -0.0037 *******
3380 0.00006 0.0 75.3 -17.20250 -17.20250 -17.20214 -17.64343 0.0000 0.0000 -0.0038 *******
3381 0.00006 0.0 68.3 -17.20249 -17.20249 -17.20217 -17.64346 0.0000 0.0000 -0.0038 *******
3382 0.00005 0.0 61.6 -17.20248 -17.20248 -17.20219 -17.64350 0.0000 0.0000 -0.0038 *******
3383 0.00005 0.0 55.3 -17.20247 -17.20247 -17.20221 -17.64353 0.0000 0.0000 -0.0039 *******
3384 0.00005 0.0 49.3 -17.20246 -17.20246 -17.20223 -17.64356 0.0000 0.0000 -0.0039 *******
3385 0.00004 0.0 43.8 -17.20246 -17.20246 -17.20225 -17.64358 0.0000 0.0000 -0.0040 *******
3386 0.00004 0.0 38.6 -17.20245 -17.20245 -17.20227 -17.64361 0.0000 0.0000 -0.0040 *******
3387 0.00004 0.0 33.8 -17.20244 -17.20244 -17.20228 -17.64363 0.0000 0.0000 -0.0041 *******
3388 0.00003 0.0 29.3 -17.20244 -17.20244 -17.20230 -17.64365 0.0000 0.0000 -0.0041 *******
3389 0.00003 0.0 25.2 -17.20243 -17.20243 -17.20231 -17.64367 0.0000 0.0000 -0.0042 *******
* Physical Quantities at step: 3390
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20243 Hartree a.u.
kinetic energy = 7.84893 Hartree a.u.
electrostatic energy = -22.95038 Hartree a.u.
esr = 0.12549 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42154 Hartree a.u.
n-l pseudopotential energy = 4.52475 Hartree a.u.
exchange-correlation energy = -4.20418 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.44 -12.61 -8.30 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.102391E+01 0.367856E+00 0.128326E+01
H 0.219506E+00 -0.130948E+01 -0.112693E+01
O -0.385900E+00 -0.417180E+00 0.377221E+00
ATOMIC_VELOCITIES
H -0.172968E-03 0.282337E-04 0.118631E-03
H -0.227545E-03 0.495092E-04 -0.304784E-04
O 0.252318E-04 -0.489769E-05 -0.555348E-05
Forces acting on atoms (au):
H 0.100692E-01 -0.306478E-02 -0.870962E-02
H 0.135883E-01 0.763247E-03 0.253645E-02
O -0.203008E-01 0.179830E-02 0.598321E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.67 0.8395
2 2.12 0.0130
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3390 0.00003 0.0 21.5 -17.20243 -17.20243 -17.20232 -17.64369 0.0000 0.0000 -0.0042 *******
writing restart file: .//cp_91.save
restart file written in 0.796 sec.
3391 0.00003 0.0 18.0 -17.20242 -17.20242 -17.20234 -17.64371 0.0000 0.0000 -0.0043 *******
3392 0.00002 0.0 14.9 -17.20242 -17.20242 -17.20235 -17.64372 0.0000 0.0000 -0.0043 *******
3393 0.00002 0.0 12.2 -17.20242 -17.20242 -17.20236 -17.64374 0.0000 0.0000 -0.0043 *******
3394 0.00002 0.0 9.8 -17.20241 -17.20241 -17.20237 -17.64375 0.0000 0.0000 -0.0044 *******
3395 0.00002 0.0 7.6 -17.20241 -17.20241 -17.20238 -17.64376 0.0000 0.0000 -0.0044 *******
3396 0.00002 0.0 5.8 -17.20241 -17.20241 -17.20238 -17.64377 0.0000 0.0000 -0.0045 *******
3397 0.00001 0.0 4.3 -17.20241 -17.20241 -17.20239 -17.64378 0.0000 0.0000 -0.0045 *******
3398 0.00001 0.0 3.1 -17.20241 -17.20241 -17.20240 -17.64379 0.0000 0.0000 -0.0046 *******
3399 0.00001 0.0 2.2 -17.20241 -17.20241 -17.20240 -17.64380 0.0000 0.0000 -0.0046 *******
3400 0.00001 0.0 1.6 -17.20241 -17.20241 -17.20240 -17.64380 0.0000 0.0000 -0.0047 *******
3401 0.00001 0.0 1.3 -17.20241 -17.20241 -17.20241 -17.64381 0.0000 0.0000 -0.0047 *******
3402 0.00001 0.0 1.2 -17.20242 -17.20242 -17.20241 -17.64381 0.0000 0.0000 -0.0048 *******
3403 0.00001 0.0 1.4 -17.20242 -17.20242 -17.20241 -17.64382 0.0000 0.0000 -0.0048 *******
3404 0.00000 0.0 1.9 -17.20243 -17.20243 -17.20242 -17.64382 0.0000 0.0000 -0.0049 *******
3405 0.00000 0.0 2.6 -17.20243 -17.20243 -17.20242 -17.64382 0.0000 0.0000 -0.0049 *******
3406 0.00000 0.0 3.6 -17.20244 -17.20244 -17.20242 -17.64383 0.0000 0.0000 -0.0050 *******
3407 0.00000 0.0 4.8 -17.20244 -17.20244 -17.20242 -17.64383 0.0000 0.0000 -0.0050 *******
3408 0.00000 0.0 6.2 -17.20245 -17.20245 -17.20242 -17.64383 0.0000 0.0000 -0.0051 *******
3409 0.00000 0.0 7.9 -17.20246 -17.20246 -17.20242 -17.64383 0.0000 0.0000 -0.0051 *******
3410 0.00000 0.0 9.8 -17.20247 -17.20247 -17.20242 -17.64383 0.0000 0.0000 -0.0052 *******
3411 0.00000 0.0 11.9 -17.20248 -17.20248 -17.20242 -17.64383 0.0000 0.0000 -0.0052 *******
3412 0.00000 0.0 14.2 -17.20249 -17.20249 -17.20242 -17.64383 0.0000 0.0000 -0.0053 *******
3413 0.00000 0.0 16.6 -17.20250 -17.20250 -17.20242 -17.64383 0.0000 0.0000 -0.0053 *******
3414 0.00000 0.0 19.3 -17.20251 -17.20251 -17.20242 -17.64383 0.0000 0.0000 -0.0053 *******
3415 0.00000 0.0 22.2 -17.20252 -17.20252 -17.20241 -17.64384 0.0000 0.0000 -0.0054 *******
3416 0.00000 0.0 25.2 -17.20253 -17.20253 -17.20241 -17.64384 0.0000 0.0000 -0.0054 *******
3417 0.00000 0.0 28.4 -17.20254 -17.20254 -17.20241 -17.64384 0.0000 0.0000 -0.0055 *******
3418 0.00000 0.0 31.7 -17.20256 -17.20256 -17.20241 -17.64384 0.0000 0.0000 -0.0055 *******
3419 0.00000 0.0 35.2 -17.20257 -17.20257 -17.20240 -17.64384 0.0000 0.0000 -0.0056 *******
* Physical Quantities at step: 3420
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20258 Hartree a.u.
kinetic energy = 7.85456 Hartree a.u.
electrostatic energy = -22.95181 Hartree a.u.
esr = 0.12656 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42506 Hartree a.u.
n-l pseudopotential energy = 4.52594 Hartree a.u.
exchange-correlation energy = -4.20621 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.44 -12.58 -8.31 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.102611E+01 0.364685E+00 0.127855E+01
H 0.222983E+00 -0.130273E+01 -0.112616E+01
O -0.386258E+00 -0.417405E+00 0.377469E+00
ATOMIC_VELOCITIES
H 0.202251E-03 -0.957575E-04 -0.208269E-03
H 0.281327E-03 0.100757E-03 0.404842E-04
O -0.304648E-04 -0.314936E-06 0.105702E-04
Forces acting on atoms (au):
H 0.396540E-02 -0.144594E-02 -0.367008E-02
H 0.573536E-02 0.155128E-03 0.101195E-02
O -0.122386E-01 0.119579E-02 0.380872E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 17.83 0.8368
2 3.19 0.0129
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3420 0.00000 0.0 38.9 -17.20258 -17.20258 -17.20240 -17.64384 0.0000 0.0000 -0.0056 *******
writing restart file: .//cp_91.save
restart file written in 0.783 sec.
3421 0.00000 0.0 42.6 -17.20260 -17.20260 -17.20240 -17.64385 0.0000 0.0000 -0.0057 *******
3422 0.00001 0.0 46.5 -17.20261 -17.20261 -17.20239 -17.64385 0.0000 0.0000 -0.0057 *******
3423 0.00001 0.0 50.5 -17.20263 -17.20263 -17.20239 -17.64385 0.0000 0.0000 -0.0058 *******
3424 0.00001 0.0 54.7 -17.20265 -17.20265 -17.20239 -17.64386 0.0000 0.0000 -0.0058 *******
3425 0.00001 0.0 58.9 -17.20266 -17.20266 -17.20238 -17.64386 0.0000 0.0000 -0.0059 *******
3426 0.00001 0.0 63.2 -17.20268 -17.20268 -17.20238 -17.64387 0.0000 0.0000 -0.0059 *******
3427 0.00001 0.0 67.6 -17.20269 -17.20269 -17.20237 -17.64387 0.0000 0.0000 -0.0059 *******
3428 0.00001 0.0 72.1 -17.20271 -17.20271 -17.20237 -17.64388 0.0000 0.0000 -0.0060 *******
3429 0.00001 0.0 76.7 -17.20273 -17.20273 -17.20236 -17.64388 0.0000 0.0000 -0.0060 *******
3430 0.00001 0.0 81.3 -17.20275 -17.20275 -17.20236 -17.64389 0.0000 0.0000 -0.0061 *******
3431 0.00002 0.0 86.0 -17.20276 -17.20276 -17.20235 -17.64390 0.0000 0.0000 -0.0061 *******
3432 0.00002 0.0 90.7 -17.20278 -17.20278 -17.20235 -17.64391 0.0000 0.0000 -0.0062 *******
3433 0.00002 0.0 95.5 -17.20280 -17.20280 -17.20234 -17.64392 0.0000 0.0000 -0.0062 *******
3434 0.00002 0.0 100.3 -17.20282 -17.20282 -17.20234 -17.64393 0.0000 0.0000 -0.0062 *******
3435 0.00002 0.0 105.2 -17.20283 -17.20283 -17.20233 -17.64394 0.0000 0.0000 -0.0063 *******
3436 0.00002 0.0 110.0 -17.20285 -17.20285 -17.20233 -17.64396 0.0000 0.0000 -0.0063 *******
3437 0.00002 0.0 114.9 -17.20287 -17.20287 -17.20232 -17.64397 0.0000 0.0000 -0.0064 *******
3438 0.00003 0.0 119.8 -17.20289 -17.20289 -17.20232 -17.64398 0.0000 0.0000 -0.0064 *******
3439 0.00003 0.0 124.7 -17.20290 -17.20290 -17.20231 -17.64400 0.0000 0.0000 -0.0064 *******
3440 0.00003 0.0 129.5 -17.20292 -17.20292 -17.20231 -17.64401 0.0000 0.0000 -0.0065 *******
3441 0.00003 0.0 134.4 -17.20294 -17.20294 -17.20230 -17.64403 0.0000 0.0000 -0.0065 *******
3442 0.00003 0.0 139.2 -17.20296 -17.20296 -17.20230 -17.64405 0.0000 0.0000 -0.0066 *******
3443 0.00003 0.0 144.0 -17.20297 -17.20297 -17.20229 -17.64407 0.0000 0.0000 -0.0066 *******
3444 0.00004 0.0 148.8 -17.20299 -17.20299 -17.20228 -17.64409 0.0000 0.0000 -0.0066 *******
3445 0.00004 0.0 153.5 -17.20301 -17.20301 -17.20228 -17.64411 0.0000 0.0000 -0.0067 *******
3446 0.00004 0.0 158.2 -17.20302 -17.20302 -17.20227 -17.64413 0.0000 0.0000 -0.0067 *******
3447 0.00004 0.0 162.8 -17.20304 -17.20304 -17.20227 -17.64415 0.0000 0.0000 -0.0068 *******
3448 0.00004 0.0 167.4 -17.20305 -17.20305 -17.20226 -17.64418 0.0000 0.0000 -0.0068 *******
3449 0.00004 0.0 171.8 -17.20307 -17.20307 -17.20225 -17.64420 0.0000 0.0000 -0.0068 *******
* Physical Quantities at step: 3450
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20308 Hartree a.u.
kinetic energy = 7.85238 Hartree a.u.
electrostatic energy = -22.95002 Hartree a.u.
esr = 0.12436 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42151 Hartree a.u.
n-l pseudopotential energy = 4.52063 Hartree a.u.
exchange-correlation energy = -4.20457 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.46 -12.41 -8.44 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105507E+01 0.350815E+00 0.124784E+01
H 0.264611E+00 -0.129054E+01 -0.111863E+01
O -0.390705E+00 -0.417300E+00 0.378930E+00
ATOMIC_VELOCITIES
H 0.408560E-03 -0.209086E-03 -0.459976E-03
H 0.607290E-03 0.173702E-03 0.135494E-03
O -0.639972E-04 0.222917E-05 0.204419E-04
Forces acting on atoms (au):
H -0.337652E-02 0.666798E-03 0.184125E-02
H -0.378581E-02 -0.613529E-03 0.762163E-03
O -0.106413E-02 0.122957E-03 -0.107795E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 81.19 0.8610
2 13.87 0.0134
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3450 0.00005 0.0 176.2 -17.20308 -17.20308 -17.20225 -17.64423 0.0000 0.0000 -0.0069 *******
writing restart file: .//cp_91.save
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3451 0.00005 0.0 180.6 -17.20310 -17.20310 -17.20224 -17.64426 0.0000 0.0000 -0.0069 *******
3452 0.00005 0.0 184.8 -17.20311 -17.20311 -17.20223 -17.64429 0.0000 0.0000 -0.0069 *******
3453 0.00005 0.0 188.9 -17.20312 -17.20312 -17.20223 -17.64431 0.0000 0.0000 -0.0070 *******
3454 0.00005 0.0 193.0 -17.20314 -17.20314 -17.20222 -17.64434 0.0000 0.0000 -0.0070 *******
3455 0.00005 0.0 196.9 -17.20315 -17.20315 -17.20221 -17.64438 0.0000 0.0000 -0.0071 *******
3456 0.00005 0.0 200.7 -17.20316 -17.20316 -17.20221 -17.64441 0.0000 0.0000 -0.0071 *******
3457 0.00006 0.0 204.4 -17.20317 -17.20317 -17.20220 -17.64444 0.0000 0.0000 -0.0071 *******
3458 0.00006 0.0 207.9 -17.20318 -17.20318 -17.20219 -17.64447 0.0000 0.0000 -0.0072 *******
3459 0.00006 0.0 211.3 -17.20319 -17.20319 -17.20219 -17.64451 0.0000 0.0000 -0.0072 *******
3460 0.00006 0.0 214.6 -17.20320 -17.20320 -17.20218 -17.64454 0.0000 0.0000 -0.0072 *******
3461 0.00006 0.0 217.7 -17.20321 -17.20321 -17.20217 -17.64458 0.0000 0.0000 -0.0073 *******
3462 0.00006 0.0 220.7 -17.20322 -17.20322 -17.20217 -17.64462 0.0000 0.0000 -0.0073 *******
3463 0.00007 0.0 223.5 -17.20322 -17.20322 -17.20216 -17.64466 0.0000 0.0000 -0.0073 *******
3464 0.00007 0.0 226.1 -17.20323 -17.20323 -17.20215 -17.64470 0.0000 0.0000 -0.0074 *******
3465 0.00007 0.0 228.6 -17.20323 -17.20323 -17.20215 -17.64474 0.0000 0.0000 -0.0074 *******
3466 0.00007 0.0 230.9 -17.20323 -17.20323 -17.20214 -17.64477 0.0000 0.0000 -0.0074 *******
3467 0.00007 0.0 233.1 -17.20324 -17.20324 -17.20213 -17.64481 0.0000 0.0000 -0.0075 *******
3468 0.00007 0.0 235.0 -17.20324 -17.20324 -17.20212 -17.64486 0.0000 0.0000 -0.0075 *******
3469 0.00007 0.0 236.8 -17.20324 -17.20324 -17.20212 -17.64490 0.0000 0.0000 -0.0075 *******
3470 0.00007 0.0 238.4 -17.20324 -17.20324 -17.20211 -17.64494 0.0000 0.0000 -0.0076 *******
3471 0.00007 0.0 239.7 -17.20324 -17.20324 -17.20210 -17.64499 0.0000 0.0000 -0.0076 *******
3472 0.00008 0.0 240.9 -17.20324 -17.20324 -17.20210 -17.64503 0.0000 0.0000 -0.0076 *******
3473 0.00008 0.0 241.9 -17.20324 -17.20324 -17.20209 -17.64508 0.0000 0.0000 -0.0077 *******
3474 0.00008 0.0 242.7 -17.20324 -17.20324 -17.20209 -17.64512 0.0000 0.0000 -0.0077 *******
3475 0.00008 0.0 243.3 -17.20323 -17.20323 -17.20208 -17.64517 0.0000 0.0000 -0.0077 *******
3476 0.00008 0.0 243.6 -17.20323 -17.20323 -17.20207 -17.64522 0.0000 0.0000 -0.0078 *******
3477 0.00008 0.0 243.8 -17.20323 -17.20323 -17.20207 -17.64526 0.0000 0.0000 -0.0078 *******
3478 0.00008 0.0 243.7 -17.20322 -17.20322 -17.20206 -17.64531 0.0000 0.0000 -0.0078 *******
3479 0.00008 0.0 243.5 -17.20321 -17.20321 -17.20206 -17.64536 0.0000 0.0000 -0.0079 *******
* Physical Quantities at step: 3480
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20321 Hartree a.u.
kinetic energy = 7.85044 Hartree a.u.
electrostatic energy = -22.94575 Hartree a.u.
esr = 0.12256 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41922 Hartree a.u.
n-l pseudopotential energy = 4.51398 Hartree a.u.
exchange-correlation energy = -4.20265 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.19 -8.66 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.109426E+01 0.328878E+00 0.119994E+01
H 0.325162E+00 -0.127222E+01 -0.110186E+01
O -0.396988E+00 -0.417072E+00 0.380891E+00
ATOMIC_VELOCITIES
H 0.436084E-03 -0.260796E-03 -0.570953E-03
H 0.696427E-03 0.219999E-03 0.224391E-03
O -0.713466E-04 0.257015E-05 0.218329E-04
Forces acting on atoms (au):
H -0.797874E-02 0.396907E-02 0.845786E-02
H -0.115570E-01 -0.319845E-02 -0.223748E-02
O 0.762440E-02 -0.229445E-03 -0.252247E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 112.94 0.9032
2 17.11 0.0141
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3480 0.00008 0.0 243.0 -17.20321 -17.20321 -17.20205 -17.64541 0.0000 0.0000 -0.0079 *******
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restart file written in 0.804 sec.
3481 0.00008 0.0 242.3 -17.20320 -17.20320 -17.20205 -17.64546 0.0000 0.0000 -0.0079 *******
3482 0.00008 0.0 241.4 -17.20319 -17.20319 -17.20204 -17.64551 0.0000 0.0000 -0.0080 *******
3483 0.00008 0.0 240.3 -17.20318 -17.20318 -17.20204 -17.64556 0.0000 0.0000 -0.0080 *******
3484 0.00008 0.0 238.9 -17.20317 -17.20317 -17.20203 -17.64561 0.0000 0.0000 -0.0080 *******
3485 0.00008 0.0 237.4 -17.20315 -17.20315 -17.20203 -17.64566 0.0000 0.0000 -0.0081 *******
3486 0.00008 0.0 235.6 -17.20314 -17.20314 -17.20202 -17.64571 0.0000 0.0000 -0.0081 *******
3487 0.00008 0.0 233.7 -17.20313 -17.20313 -17.20202 -17.64576 0.0000 0.0000 -0.0081 *******
3488 0.00008 0.0 231.5 -17.20311 -17.20311 -17.20201 -17.64581 0.0000 0.0000 -0.0082 *******
3489 0.00008 0.0 229.1 -17.20310 -17.20310 -17.20201 -17.64586 0.0000 0.0000 -0.0082 *******
3490 0.00008 0.0 226.6 -17.20308 -17.20308 -17.20201 -17.64591 0.0000 0.0000 -0.0083 *******
3491 0.00008 0.0 223.8 -17.20307 -17.20307 -17.20200 -17.64596 0.0000 0.0000 -0.0083 *******
3492 0.00008 0.0 220.8 -17.20305 -17.20305 -17.20200 -17.64601 0.0000 0.0000 -0.0083 *******
3493 0.00008 0.0 217.7 -17.20303 -17.20303 -17.20200 -17.64606 0.0000 0.0000 -0.0084 *******
3494 0.00008 0.0 214.3 -17.20302 -17.20302 -17.20200 -17.64611 0.0000 0.0000 -0.0084 *******
3495 0.00008 0.0 210.8 -17.20300 -17.20300 -17.20200 -17.64616 0.0000 0.0000 -0.0084 *******
3496 0.00008 0.0 207.1 -17.20298 -17.20298 -17.20199 -17.64621 0.0000 0.0000 -0.0085 *******
3497 0.00008 0.0 203.2 -17.20296 -17.20296 -17.20199 -17.64626 0.0000 0.0000 -0.0085 *******
3498 0.00008 0.0 199.2 -17.20294 -17.20294 -17.20199 -17.64631 0.0000 0.0000 -0.0085 *******
3499 0.00008 0.0 195.0 -17.20292 -17.20292 -17.20199 -17.64635 0.0000 0.0000 -0.0086 *******
3500 0.00008 0.0 190.7 -17.20289 -17.20289 -17.20199 -17.64640 0.0000 0.0000 -0.0086 *******
3501 0.00008 0.0 186.2 -17.20287 -17.20287 -17.20199 -17.64645 0.0000 0.0000 -0.0086 *******
3502 0.00008 0.0 181.6 -17.20285 -17.20285 -17.20199 -17.64649 0.0000 0.0000 -0.0087 *******
3503 0.00007 0.0 176.9 -17.20283 -17.20283 -17.20199 -17.64654 0.0000 0.0000 -0.0087 *******
3504 0.00007 0.0 172.1 -17.20281 -17.20281 -17.20199 -17.64658 0.0000 0.0000 -0.0088 *******
3505 0.00007 0.0 167.1 -17.20278 -17.20278 -17.20199 -17.64663 0.0000 0.0000 -0.0088 *******
3506 0.00007 0.0 162.1 -17.20276 -17.20276 -17.20199 -17.64667 0.0000 0.0000 -0.0088 *******
3507 0.00007 0.0 156.9 -17.20274 -17.20274 -17.20199 -17.64671 0.0000 0.0000 -0.0089 *******
3508 0.00007 0.0 151.7 -17.20271 -17.20271 -17.20199 -17.64676 0.0000 0.0000 -0.0089 *******
3509 0.00007 0.0 146.4 -17.20269 -17.20269 -17.20199 -17.64680 0.0000 0.0000 -0.0089 *******
* Physical Quantities at step: 3510
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20267 Hartree a.u.
kinetic energy = 7.85033 Hartree a.u.
electrostatic energy = -22.94212 Hartree a.u.
esr = 0.12134 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41779 Hartree a.u.
n-l pseudopotential energy = 4.50830 Hartree a.u.
exchange-correlation energy = -4.20138 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.58 -11.97 -8.86 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.112931E+01 0.307880E+00 0.115219E+01
H 0.382308E+00 -0.125443E+01 -0.108200E+01
O -0.402796E+00 -0.416869E+00 0.382648E+00
ATOMIC_VELOCITIES
H 0.319676E-03 -0.181802E-03 -0.448746E-03
H 0.530875E-03 0.153285E-03 0.193249E-03
O -0.535835E-04 0.179654E-05 0.160960E-04
Forces acting on atoms (au):
H -0.962659E-02 0.608839E-02 0.125578E-01
H -0.152805E-01 -0.518092E-02 -0.504366E-02
O 0.149774E-01 -0.422202E-03 -0.445748E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 65.69 0.9503
2 9.62 0.0149
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3510 0.00007 0.0 141.0 -17.20267 -17.20267 -17.20200 -17.64684 0.0000 0.0000 -0.0090 *******
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3511 0.00006 0.0 135.6 -17.20264 -17.20264 -17.20200 -17.64688 0.0000 0.0000 -0.0090 *******
3512 0.00006 0.0 130.1 -17.20262 -17.20262 -17.20200 -17.64691 0.0000 0.0000 -0.0091 *******
3513 0.00006 0.0 124.6 -17.20260 -17.20260 -17.20200 -17.64695 0.0000 0.0000 -0.0091 *******
3514 0.00006 0.0 119.1 -17.20257 -17.20257 -17.20201 -17.64699 0.0000 0.0000 -0.0091 *******
3515 0.00006 0.0 113.6 -17.20255 -17.20255 -17.20201 -17.64702 0.0000 0.0000 -0.0092 *******
3516 0.00006 0.0 108.1 -17.20253 -17.20253 -17.20201 -17.64706 0.0000 0.0000 -0.0092 *******
3517 0.00005 0.0 102.6 -17.20250 -17.20250 -17.20202 -17.64709 0.0000 0.0000 -0.0093 *******
3518 0.00005 0.0 97.1 -17.20248 -17.20248 -17.20202 -17.64712 0.0000 0.0000 -0.0093 *******
3519 0.00005 0.0 91.6 -17.20246 -17.20246 -17.20203 -17.64715 0.0000 0.0000 -0.0094 *******
3520 0.00005 0.0 86.3 -17.20244 -17.20244 -17.20203 -17.64719 0.0000 0.0000 -0.0094 *******
3521 0.00005 0.0 80.9 -17.20242 -17.20242 -17.20203 -17.64721 0.0000 0.0000 -0.0094 *******
3522 0.00004 0.0 75.6 -17.20240 -17.20240 -17.20204 -17.64724 0.0000 0.0000 -0.0095 *******
3523 0.00004 0.0 70.5 -17.20238 -17.20238 -17.20204 -17.64727 0.0000 0.0000 -0.0095 *******
3524 0.00004 0.0 65.4 -17.20236 -17.20236 -17.20205 -17.64729 0.0000 0.0000 -0.0096 *******
3525 0.00004 0.0 60.4 -17.20234 -17.20234 -17.20206 -17.64732 0.0000 0.0000 -0.0096 *******
3526 0.00004 0.0 55.5 -17.20233 -17.20233 -17.20206 -17.64734 0.0000 0.0000 -0.0097 *******
3527 0.00004 0.0 50.8 -17.20231 -17.20231 -17.20207 -17.64736 0.0000 0.0000 -0.0097 *******
3528 0.00003 0.0 46.2 -17.20229 -17.20229 -17.20207 -17.64739 0.0000 0.0000 -0.0097 *******
3529 0.00003 0.0 41.8 -17.20228 -17.20228 -17.20208 -17.64741 0.0000 0.0000 -0.0098 *******
3530 0.00003 0.0 37.6 -17.20226 -17.20226 -17.20208 -17.64742 0.0000 0.0000 -0.0098 *******
3531 0.00003 0.0 33.5 -17.20225 -17.20225 -17.20209 -17.64744 0.0000 0.0000 -0.0099 *******
3532 0.00003 0.0 29.6 -17.20224 -17.20224 -17.20210 -17.64746 0.0000 0.0000 -0.0099 *******
3533 0.00002 0.0 25.9 -17.20223 -17.20223 -17.20210 -17.64747 0.0000 0.0000 -0.0100 *******
3534 0.00002 0.0 22.5 -17.20221 -17.20221 -17.20211 -17.64749 0.0000 0.0000 -0.0100 *******
3535 0.00002 0.0 19.3 -17.20221 -17.20221 -17.20211 -17.64750 0.0000 0.0000 -0.0101 *******
3536 0.00002 0.0 16.3 -17.20220 -17.20220 -17.20212 -17.64751 0.0000 0.0000 -0.0101 *******
3537 0.00002 0.0 13.6 -17.20219 -17.20219 -17.20212 -17.64753 0.0000 0.0000 -0.0102 *******
3538 0.00002 0.0 11.1 -17.20218 -17.20218 -17.20213 -17.64754 0.0000 0.0000 -0.0102 *******
3539 0.00001 0.0 8.9 -17.20218 -17.20218 -17.20214 -17.64755 0.0000 0.0000 -0.0103 *******
* Physical Quantities at step: 3540
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20217 Hartree a.u.
kinetic energy = 7.84828 Hartree a.u.
electrostatic energy = -22.94068 Hartree a.u.
esr = 0.11989 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41452 Hartree a.u.
n-l pseudopotential energy = 4.50464 Hartree a.u.
exchange-correlation energy = -4.19990 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.59 -11.85 -8.96 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.114761E+01 0.300118E+00 0.112589E+01
H 0.413389E+00 -0.124813E+01 -0.107049E+01
O -0.405907E+00 -0.416777E+00 0.383580E+00
ATOMIC_VELOCITIES
H 0.636983E-04 0.282244E-04 -0.104568E-03
H 0.121943E-03 -0.288876E-04 0.504244E-04
O -0.116952E-04 0.417853E-07 0.341099E-05
Forces acting on atoms (au):
H -0.800295E-02 0.483932E-02 0.108000E-01
H -0.130499E-01 -0.403963E-02 -0.442135E-02
O 0.181293E-01 -0.755372E-03 -0.568228E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.29 0.9794
2 0.46 0.0153
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3540 0.00001 0.0 7.0 -17.20217 -17.20217 -17.20214 -17.64755 0.0000 0.0000 -0.0103 *******
writing restart file: .//cp_91.save
restart file written in 0.775 sec.
in while: event_index 12
========================================
EMPLOY RULES:
CURRENT_NFI= 3541
event_index= 12
event_step== 3541
========================================
RULE EVENT: isave 50
RULE EVENT: iprint 50
RULE EVENT: ion_dynamics
NONE
RULE EVENT: ion_temperature
NOT_CONTROLLED
in while after: event_index 13
3541 0.00001 0.0 0.0 -17.20213 -17.20213 -17.20213 -17.20212 0.0000 0.0000 -0.0104 *******
3542 0.00001 0.0 0.0 -17.20213 -17.20213 -17.20213 -17.20212 0.0000 0.0000 -0.0104 *******
3543 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20213 0.0000 0.0000 -0.0104 *******
3544 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20213 0.0000 0.0000 -0.0104 *******
3545 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20214 0.0000 0.0000 -0.0104 *******
3546 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20214 0.0000 0.0000 -0.0104 *******
3547 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20214 0.0000 0.0000 -0.0104 *******
3548 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3549 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3550 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3551 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3552 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3553 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3554 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3555 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3556 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3557 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3558 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3559 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3560 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3561 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3562 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3563 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3564 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3565 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 *******
3566 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20215 0.0000 0.0000 -0.0104 *******
3567 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20215 0.0000 0.0000 -0.0104 *******
3568 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3569 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
* Physical Quantities at step: 3570
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20216 Hartree a.u.
kinetic energy = 7.84720 Hartree a.u.
electrostatic energy = -22.94025 Hartree a.u.
esr = 0.11989 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41412 Hartree a.u.
n-l pseudopotential energy = 4.50453 Hartree a.u.
exchange-correlation energy = -4.19951 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.60 -11.86 -8.97 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.114778E+01 0.300216E+00 0.112560E+01
H 0.413729E+00 -0.124823E+01 -0.107035E+01
O -0.405940E+00 -0.416777E+00 0.383589E+00
ATOMIC_VELOCITIES
H 0.522209E-04 0.370553E-04 -0.900147E-04
H 0.103989E-03 -0.364113E-04 0.448201E-04
O -0.104862E-04 -0.306203E-07 0.300122E-05
Forces acting on atoms (au):
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.9797
2 0.00 0.0153
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3570 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
writing restart file: .//cp_91.save
restart file written in 0.852 sec.
3571 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3572 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3573 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3574 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3575 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3576 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3577 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3578 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3579 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3580 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3581 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3582 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3583 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3584 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3585 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3586 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3587 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3588 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3589 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
3590 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 *******
in while: event_index 13
========================================
EMPLOY RULES:
CURRENT_NFI= 3591
event_index= 13
event_step== 3591
========================================
RULE EVENT: isave 2000
RULE EVENT: iprint 2000
RULE EVENT: ion_dynamics
DAMP
RULE EVENT: ion_temperature
NOSE
in while after: event_index 14
3591 0.00000 0.0 5.7 -17.20220 -17.20220 -17.20217 -17.64760 0.0000 0.0000 -0.0104 *******
3592 0.00000 0.0 4.8 -17.20219 -17.20219 -17.20217 -17.64760 0.0000 0.0000 -0.0104 *******
3593 0.00000 0.0 4.1 -17.20219 -17.20219 -17.20217 -17.64760 0.0000 0.0000 -0.0105 *******
3594 0.00000 0.0 3.5 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0105 *******
3595 0.00000 0.0 3.2 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0105 *******
3596 0.00000 0.0 3.1 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0106 *******
3597 0.00000 0.0 3.3 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0106 *******
3598 0.00000 0.0 3.8 -17.20218 -17.20218 -17.20216 -17.64760 0.0000 0.0000 -0.0107 *******
3599 0.00000 0.0 4.6 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0107 *******
* Physical Quantities at step: 3600
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20219 Hartree a.u.
kinetic energy = 7.84700 Hartree a.u.
electrostatic energy = -22.94094 Hartree a.u.
esr = 0.11942 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41316 Hartree a.u.
n-l pseudopotential energy = 4.50427 Hartree a.u.
exchange-correlation energy = -4.19936 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.58 -11.85 -8.96 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.114819E+01 0.302352E+00 0.112457E+01
H 0.414906E+00 -0.125021E+01 -0.106972E+01
O -0.406039E+00 -0.416788E+00 0.383614E+00
ATOMIC_VELOCITIES
H -0.302083E-04 0.122624E-03 0.213507E-04
H -0.282516E-04 -0.110506E-03 0.324555E-06
O 0.368289E-05 -0.763393E-06 -0.136551E-05
Forces acting on atoms (au):
H -0.618786E-02 0.364068E-02 0.829355E-02
H -0.101330E-01 -0.298786E-02 -0.329935E-02
O 0.169210E-01 -0.742802E-03 -0.535798E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.84 0.9810
2 0.05 0.0153
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3600 0.00000 0.0 5.7 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0108 *******
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restart file written in 0.777 sec.
3601 0.00000 0.0 7.2 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0108 *******
3602 0.00000 0.0 9.1 -17.20220 -17.20220 -17.20216 -17.64760 0.0000 0.0000 -0.0109 *******
3603 0.00000 0.0 11.4 -17.20221 -17.20221 -17.20216 -17.64760 0.0000 0.0000 -0.0109 *******
3604 0.00000 0.0 14.1 -17.20222 -17.20222 -17.20215 -17.64760 0.0000 0.0000 -0.0110 *******
3605 0.00000 0.0 17.2 -17.20223 -17.20223 -17.20215 -17.64760 0.0000 0.0000 -0.0110 *******
3606 0.00000 0.0 20.8 -17.20224 -17.20224 -17.20214 -17.64760 0.0000 0.0000 -0.0111 *******
3607 0.00000 0.0 24.8 -17.20225 -17.20225 -17.20214 -17.64760 0.0000 0.0000 -0.0111 *******
3608 0.00000 0.0 29.3 -17.20227 -17.20227 -17.20213 -17.64761 0.0000 0.0000 -0.0112 *******
3609 0.00000 0.0 34.3 -17.20228 -17.20228 -17.20212 -17.64761 0.0000 0.0000 -0.0112 *******
3610 0.00000 0.0 39.8 -17.20230 -17.20230 -17.20211 -17.64761 0.0000 0.0000 -0.0113 *******
3611 0.00000 0.0 45.8 -17.20232 -17.20232 -17.20210 -17.64761 0.0000 0.0000 -0.0113 *******
3612 0.00000 0.0 52.3 -17.20233 -17.20233 -17.20209 -17.64761 0.0000 0.0000 -0.0113 *******
3613 0.00001 0.0 59.3 -17.20235 -17.20235 -17.20207 -17.64761 0.0000 0.0000 -0.0114 *******
3614 0.00001 0.0 66.9 -17.20237 -17.20237 -17.20206 -17.64762 0.0000 0.0000 -0.0114 *******
3615 0.00001 0.0 75.0 -17.20239 -17.20239 -17.20204 -17.64762 0.0000 0.0000 -0.0115 *******
3616 0.00001 0.0 83.7 -17.20241 -17.20241 -17.20202 -17.64763 0.0000 0.0000 -0.0115 *******
3617 0.00001 0.0 92.9 -17.20244 -17.20244 -17.20200 -17.64763 0.0000 0.0000 -0.0116 *******
3618 0.00001 0.0 102.7 -17.20246 -17.20246 -17.20197 -17.64764 0.0000 0.0000 -0.0116 *******
3619 0.00001 0.0 113.1 -17.20248 -17.20248 -17.20194 -17.64765 0.0000 0.0000 -0.0116 *******
3620 0.00002 0.0 124.1 -17.20251 -17.20251 -17.20192 -17.64765 0.0000 0.0000 -0.0117 *******
3621 0.00002 0.0 135.6 -17.20253 -17.20253 -17.20188 -17.64766 0.0000 0.0000 -0.0117 *******
3622 0.00002 0.0 147.8 -17.20255 -17.20255 -17.20185 -17.64768 0.0000 0.0000 -0.0118 *******
3623 0.00002 0.0 160.6 -17.20258 -17.20258 -17.20181 -17.64769 0.0000 0.0000 -0.0118 *******
3624 0.00003 0.0 174.0 -17.20260 -17.20260 -17.20178 -17.64770 0.0000 0.0000 -0.0118 *******
3625 0.00003 0.0 188.0 -17.20263 -17.20263 -17.20173 -17.64772 0.0000 0.0000 -0.0119 *******
3626 0.00003 0.0 202.6 -17.20265 -17.20265 -17.20169 -17.64774 0.0000 0.0000 -0.0119 *******
3627 0.00004 0.0 217.8 -17.20267 -17.20267 -17.20164 -17.64776 0.0000 0.0000 -0.0120 *******
3628 0.00004 0.0 233.7 -17.20270 -17.20270 -17.20159 -17.64778 0.0000 0.0000 -0.0120 *******
3629 0.00004 0.0 250.2 -17.20272 -17.20272 -17.20153 -17.64780 0.0000 0.0000 -0.0120 *******
* Physical Quantities at step: 3630
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20274 Hartree a.u.
kinetic energy = 7.84358 Hartree a.u.
electrostatic energy = -22.94273 Hartree a.u.
esr = 0.11908 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41090 Hartree a.u.
n-l pseudopotential energy = 4.50619 Hartree a.u.
exchange-correlation energy = -4.19888 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.53 -11.99 -8.84 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.112733E+01 0.327643E+00 0.114794E+01
H 0.384754E+00 -0.127205E+01 -0.107680E+01
O -0.402826E+00 -0.417005E+00 0.382588E+00
ATOMIC_VELOCITIES
H -0.458957E-03 0.448327E-03 0.511814E-03
H -0.671453E-03 -0.380867E-03 -0.153522E-03
O 0.712143E-04 -0.424988E-05 -0.225719E-04
Forces acting on atoms (au):
H 0.650764E-03 -0.280073E-02 -0.951744E-03
H 0.884620E-03 0.250739E-02 0.403314E-03
O 0.830611E-02 -0.220933E-03 -0.261571E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 125.05 0.9537
2 17.19 0.0149
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3630 0.00005 0.0 267.3 -17.20274 -17.20274 -17.20147 -17.64783 0.0000 0.0000 -0.0121 *******
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restart file written in 0.773 sec.
3631 0.00005 0.0 285.0 -17.20277 -17.20277 -17.20141 -17.64786 0.0000 0.0000 -0.0121 *******
3632 0.00006 0.0 303.4 -17.20279 -17.20279 -17.20135 -17.64789 0.0000 0.0000 -0.0121 *******
3633 0.00006 0.0 322.4 -17.20281 -17.20281 -17.20128 -17.64792 0.0000 0.0000 -0.0121 *******
3634 0.00007 0.0 342.0 -17.20283 -17.20283 -17.20120 -17.64796 0.0000 0.0000 -0.0122 *******
3635 0.00007 0.0 362.3 -17.20285 -17.20285 -17.20113 -17.64800 0.0000 0.0000 -0.0122 *******
3636 0.00008 0.0 383.1 -17.20286 -17.20286 -17.20104 -17.64804 0.0000 0.0000 -0.0122 *******
3637 0.00008 0.0 404.6 -17.20288 -17.20288 -17.20096 -17.64809 0.0000 0.0000 -0.0122 *******
3638 0.00009 0.0 426.6 -17.20289 -17.20289 -17.20087 -17.64814 0.0000 0.0000 -0.0123 *******
3639 0.00009 0.0 449.3 -17.20291 -17.20291 -17.20077 -17.64819 0.0000 0.0000 -0.0123 *******
3640 0.00010 0.0 472.5 -17.20292 -17.20292 -17.20067 -17.64824 0.0000 0.0000 -0.0123 *******
3641 0.00011 0.0 496.3 -17.20292 -17.20292 -17.20057 -17.64830 0.0000 0.0000 -0.0123 *******
3642 0.00011 0.0 520.6 -17.20293 -17.20293 -17.20046 -17.64836 0.0000 0.0000 -0.0123 *******
3643 0.00012 0.0 545.5 -17.20294 -17.20294 -17.20035 -17.64843 0.0000 0.0000 -0.0124 *******
3644 0.00013 0.0 570.9 -17.20294 -17.20294 -17.20023 -17.64850 0.0000 0.0000 -0.0124 *******
3645 0.00013 0.0 596.8 -17.20294 -17.20294 -17.20010 -17.64858 0.0000 0.0000 -0.0124 *******
3646 0.00014 0.0 623.2 -17.20294 -17.20294 -17.19998 -17.64866 0.0000 0.0000 -0.0124 *******
3647 0.00015 0.0 650.1 -17.20293 -17.20293 -17.19984 -17.64874 0.0000 0.0000 -0.0124 *******
3648 0.00016 0.0 677.3 -17.20292 -17.20292 -17.19970 -17.64883 0.0000 0.0000 -0.0124 *******
3649 0.00016 0.0 705.0 -17.20291 -17.20291 -17.19956 -17.64893 0.0000 0.0000 -0.0124 *******
3650 0.00017 0.0 733.1 -17.20290 -17.20290 -17.19941 -17.64903 0.0000 0.0000 -0.0124 *******
3651 0.00018 0.0 761.5 -17.20288 -17.20288 -17.19926 -17.64913 0.0000 0.0000 -0.0124 *******
3652 0.00019 0.0 790.2 -17.20285 -17.20285 -17.19910 -17.64924 0.0000 0.0000 -0.0124 *******
3653 0.00020 0.0 819.2 -17.20283 -17.20283 -17.19894 -17.64935 0.0000 0.0000 -0.0124 *******
3654 0.00021 0.0 848.4 -17.20280 -17.20280 -17.19877 -17.64947 0.0000 0.0000 -0.0124 *******
3655 0.00022 0.0 877.8 -17.20277 -17.20277 -17.19860 -17.64959 0.0000 0.0000 -0.0124 *******
3656 0.00022 0.0 907.4 -17.20273 -17.20273 -17.19842 -17.64972 0.0000 0.0000 -0.0124 *******
3657 0.00023 0.0 937.1 -17.20269 -17.20269 -17.19824 -17.64986 0.0000 0.0000 -0.0124 *******
3658 0.00024 0.0 966.8 -17.20264 -17.20264 -17.19805 -17.65000 0.0000 0.0000 -0.0124 *******
3659 0.00025 0.0 996.6 -17.20259 -17.20259 -17.19786 -17.65014 0.0000 0.0000 -0.0124 *******
* Physical Quantities at step: 3660
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20253 Hartree a.u.
kinetic energy = 7.84281 Hartree a.u.
electrostatic energy = -22.94821 Hartree a.u.
esr = 0.12099 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41164 Hartree a.u.
n-l pseudopotential energy = 4.51517 Hartree a.u.
exchange-correlation energy = -4.20066 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.43 -12.37 -8.49 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.106313E+01 0.383861E+00 0.121642E+01
H 0.292346E+00 -0.131953E+01 -0.109590E+01
O -0.392960E+00 -0.417555E+00 0.379477E+00
ATOMIC_VELOCITIES
H -0.967946E-03 0.794719E-03 0.987564E-03
H -0.136708E-02 -0.671143E-03 -0.255328E-03
O 0.147103E-03 -0.778507E-05 -0.461299E-04
Forces acting on atoms (au):
H 0.132021E-01 -0.118499E-01 -0.151483E-01
H 0.197392E-01 0.980979E-02 0.460156E-02
O -0.113197E-01 0.104705E-02 0.386463E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 476.59 0.8834
2 73.15 0.0136
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3660 0.00026 0.0 1026.3 -17.20253 -17.20253 -17.19766 -17.65029 0.0000 0.0000 -0.0124 *******
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restart file written in 0.823 sec.
3661 0.00027 0.0 1056.0 -17.20247 -17.20247 -17.19746 -17.65045 0.0000 0.0000 -0.0124 *******
3662 0.00028 0.0 1085.5 -17.20241 -17.20241 -17.19725 -17.65061 0.0000 0.0000 -0.0124 *******
3663 0.00029 0.0 1114.8 -17.20234 -17.20234 -17.19704 -17.65078 0.0000 0.0000 -0.0123 *******
3664 0.00030 0.0 1143.8 -17.20226 -17.20226 -17.19683 -17.65095 0.0000 0.0000 -0.0123 *******
3665 0.00031 0.0 1172.6 -17.20218 -17.20218 -17.19661 -17.65113 0.0000 0.0000 -0.0123 *******
3666 0.00032 0.0 1200.9 -17.20209 -17.20209 -17.19639 -17.65132 0.0000 0.0000 -0.0123 *******
3667 0.00033 0.0 1228.8 -17.20200 -17.20200 -17.19617 -17.65151 0.0000 0.0000 -0.0122 *******
3668 0.00034 0.0 1256.2 -17.20191 -17.20191 -17.19594 -17.65171 0.0000 0.0000 -0.0122 *******
3669 0.00035 0.0 1283.0 -17.20181 -17.20181 -17.19571 -17.65191 0.0000 0.0000 -0.0122 *******
3670 0.00036 0.0 1309.2 -17.20170 -17.20170 -17.19548 -17.65212 0.0000 0.0000 -0.0122 *******
3671 0.00037 0.0 1334.7 -17.20158 -17.20158 -17.19524 -17.65233 0.0000 0.0000 -0.0121 *******
3672 0.00038 0.0 1359.4 -17.20147 -17.20147 -17.19501 -17.65255 0.0000 0.0000 -0.0121 *******
3673 0.00038 0.0 1383.2 -17.20134 -17.20134 -17.19477 -17.65278 0.0000 0.0000 -0.0121 *******
3674 0.00039 0.0 1406.2 -17.20121 -17.20121 -17.19453 -17.65301 0.0000 0.0000 -0.0120 *******
3675 0.00040 0.0 1428.2 -17.20107 -17.20107 -17.19429 -17.65324 0.0000 0.0000 -0.0120 *******
3676 0.00041 0.0 1449.2 -17.20093 -17.20093 -17.19405 -17.65348 0.0000 0.0000 -0.0120 *******
3677 0.00042 0.0 1469.1 -17.20079 -17.20079 -17.19381 -17.65373 0.0000 0.0000 -0.0119 *******
3678 0.00043 0.0 1487.8 -17.20063 -17.20063 -17.19357 -17.65398 0.0000 0.0000 -0.0119 *******
3679 0.00044 0.0 1505.3 -17.20048 -17.20048 -17.19333 -17.65424 0.0000 0.0000 -0.0118 *******
3680 0.00044 0.0 1521.5 -17.20031 -17.20031 -17.19309 -17.65450 0.0000 0.0000 -0.0118 *******
3681 0.00045 0.0 1536.4 -17.20015 -17.20015 -17.19285 -17.65477 0.0000 0.0000 -0.0117 *******
3682 0.00046 0.0 1549.9 -17.19998 -17.19998 -17.19261 -17.65504 0.0000 0.0000 -0.0117 *******
3683 0.00047 0.0 1562.0 -17.19980 -17.19980 -17.19238 -17.65532 0.0000 0.0000 -0.0117 *******
3684 0.00047 0.0 1572.6 -17.19961 -17.19961 -17.19214 -17.65560 0.0000 0.0000 -0.0116 *******
3685 0.00048 0.0 1581.7 -17.19943 -17.19943 -17.19191 -17.65588 0.0000 0.0000 -0.0116 *******
3686 0.00048 0.0 1589.2 -17.19923 -17.19923 -17.19168 -17.65617 0.0000 0.0000 -0.0115 *******
3687 0.00049 0.0 1595.2 -17.19904 -17.19904 -17.19146 -17.65646 0.0000 0.0000 -0.0115 *******
3688 0.00049 0.0 1599.5 -17.19883 -17.19883 -17.19124 -17.65675 0.0000 0.0000 -0.0114 *******
3689 0.00050 0.0 1602.2 -17.19863 -17.19863 -17.19102 -17.65705 0.0000 0.0000 -0.0114 *******
* Physical Quantities at step: 3690
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19842 Hartree a.u.
kinetic energy = 7.84017 Hartree a.u.
electrostatic energy = -22.95755 Hartree a.u.
esr = 0.12265 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40781 Hartree a.u.
n-l pseudopotential energy = 4.52892 Hartree a.u.
exchange-correlation energy = -4.20216 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.27 -12.84 -7.97 -6.47
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.957083E+00 0.465433E+00 0.131529E+01
H 0.148461E+00 -0.138876E+01 -0.111700E+01
O -0.377214E+00 -0.418333E+00 0.374578E+00
ATOMIC_VELOCITIES
H -0.133638E-02 0.961654E-03 0.111255E-02
H -0.172949E-02 -0.819989E-03 -0.164005E-03
O 0.193146E-03 -0.892467E-05 -0.597570E-04
Forces acting on atoms (au):
H 0.258416E-01 -0.205843E-01 -0.276609E-01
H 0.372994E-01 0.172467E-01 0.799193E-02
O -0.335903E-01 0.184953E-02 0.103777E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 738.72 0.8155
2 125.74 0.0120
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3690 0.00050 0.0 1603.2 -17.19842 -17.19842 -17.19080 -17.65735 0.0000 0.0000 -0.0113 *******
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restart file written in 0.794 sec.
3691 0.00051 0.0 1602.5 -17.19821 -17.19821 -17.19059 -17.65765 0.0000 0.0000 -0.0113 *******
3692 0.00051 0.0 1600.2 -17.19799 -17.19799 -17.19039 -17.65795 0.0000 0.0000 -0.0112 *******
3693 0.00051 0.0 1596.1 -17.19777 -17.19777 -17.19019 -17.65826 0.0000 0.0000 -0.0112 *******
3694 0.00052 0.0 1590.4 -17.19755 -17.19755 -17.18999 -17.65857 0.0000 0.0000 -0.0111 *******
3695 0.00052 0.0 1583.0 -17.19732 -17.19732 -17.18980 -17.65888 0.0000 0.0000 -0.0111 *******
3696 0.00052 0.0 1573.9 -17.19709 -17.19709 -17.18962 -17.65919 0.0000 0.0000 -0.0110 *******
3697 0.00052 0.0 1563.2 -17.19686 -17.19686 -17.18944 -17.65950 0.0000 0.0000 -0.0110 *******
3698 0.00052 0.0 1550.8 -17.19663 -17.19663 -17.18926 -17.65981 0.0000 0.0000 -0.0109 *******
3699 0.00052 0.0 1536.8 -17.19639 -17.19639 -17.18909 -17.66013 0.0000 0.0000 -0.0109 *******
3700 0.00052 0.0 1521.2 -17.19616 -17.19616 -17.18893 -17.66044 0.0000 0.0000 -0.0109 *******
3701 0.00052 0.0 1504.1 -17.19592 -17.19592 -17.18878 -17.66075 0.0000 0.0000 -0.0108 *******
3702 0.00052 0.0 1485.5 -17.19568 -17.19568 -17.18863 -17.66106 0.0000 0.0000 -0.0108 *******
3703 0.00052 0.0 1465.5 -17.19544 -17.19544 -17.18848 -17.66137 0.0000 0.0000 -0.0107 *******
3704 0.00051 0.0 1444.0 -17.19520 -17.19520 -17.18835 -17.66168 0.0000 0.0000 -0.0107 *******
3705 0.00051 0.0 1421.2 -17.19497 -17.19497 -17.18821 -17.66199 0.0000 0.0000 -0.0107 *******
3706 0.00051 0.0 1397.1 -17.19473 -17.19473 -17.18809 -17.66230 0.0000 0.0000 -0.0106 *******
3707 0.00050 0.0 1371.8 -17.19449 -17.19449 -17.18797 -17.66260 0.0000 0.0000 -0.0106 *******
3708 0.00050 0.0 1345.4 -17.19425 -17.19425 -17.18786 -17.66290 0.0000 0.0000 -0.0106 *******
3709 0.00049 0.0 1317.8 -17.19401 -17.19401 -17.18775 -17.66320 0.0000 0.0000 -0.0105 *******
3710 0.00049 0.0 1289.2 -17.19377 -17.19377 -17.18765 -17.66350 0.0000 0.0000 -0.0105 *******
3711 0.00048 0.0 1259.6 -17.19354 -17.19354 -17.18756 -17.66379 0.0000 0.0000 -0.0105 *******
3712 0.00047 0.0 1229.2 -17.19331 -17.19331 -17.18747 -17.66408 0.0000 0.0000 -0.0104 *******
3713 0.00047 0.0 1198.0 -17.19308 -17.19308 -17.18739 -17.66436 0.0000 0.0000 -0.0104 *******
3714 0.00046 0.0 1166.0 -17.19285 -17.19285 -17.18731 -17.66464 0.0000 0.0000 -0.0104 *******
3715 0.00045 0.0 1133.4 -17.19262 -17.19262 -17.18724 -17.66492 0.0000 0.0000 -0.0104 *******
3716 0.00045 0.0 1100.3 -17.19240 -17.19240 -17.18717 -17.66519 0.0000 0.0000 -0.0103 *******
3717 0.00044 0.0 1066.6 -17.19218 -17.19218 -17.18711 -17.66546 0.0000 0.0000 -0.0103 *******
3718 0.00043 0.0 1032.5 -17.19196 -17.19196 -17.18706 -17.66572 0.0000 0.0000 -0.0103 *******
3719 0.00042 0.0 998.1 -17.19175 -17.19175 -17.18701 -17.66598 0.0000 0.0000 -0.0103 *******
* Physical Quantities at step: 3720
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19154 Hartree a.u.
kinetic energy = 7.83734 Hartree a.u.
electrostatic energy = -22.96522 Hartree a.u.
esr = 0.12578 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40600 Hartree a.u.
n-l pseudopotential energy = 4.54542 Hartree a.u.
exchange-correlation energy = -4.20308 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.18 -13.26 -7.52 -6.44
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.837655E+00 0.544694E+00 0.139640E+01
H 0.511834E-02 -0.145670E+01 -0.111660E+01
O -0.360660E+00 -0.419046E+00 0.369443E+00
ATOMIC_VELOCITIES
H -0.121077E-02 0.741974E-03 0.590823E-03
H -0.131211E-02 -0.642441E-03 0.200602E-03
O 0.158938E-03 -0.627044E-05 -0.498587E-04
Forces acting on atoms (au):
H 0.333885E-01 -0.214371E-01 -0.274336E-01
H 0.430174E-01 0.179393E-01 0.416632E-02
O -0.550373E-01 0.241982E-02 0.163519E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 439.06 0.7948
2 85.31 0.0110
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3720 0.00041 0.0 963.4 -17.19154 -17.19154 -17.18697 -17.66623 0.0000 0.0000 -0.0103 *******
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3721 0.00040 0.0 928.6 -17.19134 -17.19134 -17.18693 -17.66648 0.0000 0.0000 -0.0103 *******
3722 0.00039 0.0 893.6 -17.19114 -17.19114 -17.18689 -17.66672 0.0000 0.0000 -0.0103 *******
3723 0.00038 0.0 858.6 -17.19094 -17.19094 -17.18686 -17.66696 0.0000 0.0000 -0.0103 *******
3724 0.00037 0.0 823.7 -17.19075 -17.19075 -17.18683 -17.66718 0.0000 0.0000 -0.0103 *******
3725 0.00036 0.0 788.9 -17.19056 -17.19056 -17.18681 -17.66741 0.0000 0.0000 -0.0103 *******
3726 0.00035 0.0 754.3 -17.19037 -17.19037 -17.18679 -17.66763 0.0000 0.0000 -0.0103 *******
3727 0.00034 0.0 720.0 -17.19020 -17.19020 -17.18678 -17.66784 0.0000 0.0000 -0.0103 *******
3728 0.00033 0.0 686.0 -17.19002 -17.19002 -17.18676 -17.66804 0.0000 0.0000 -0.0103 *******
3729 0.00032 0.0 652.4 -17.18985 -17.18985 -17.18675 -17.66824 0.0000 0.0000 -0.0103 *******
3730 0.00031 0.0 619.3 -17.18969 -17.18969 -17.18675 -17.66843 0.0000 0.0000 -0.0103 *******
3731 0.00030 0.0 586.8 -17.18953 -17.18953 -17.18675 -17.66861 0.0000 0.0000 -0.0103 *******
3732 0.00029 0.0 554.9 -17.18938 -17.18938 -17.18675 -17.66879 0.0000 0.0000 -0.0103 *******
3733 0.00028 0.0 523.7 -17.18924 -17.18924 -17.18675 -17.66897 0.0000 0.0000 -0.0103 *******
3734 0.00027 0.0 493.2 -17.18910 -17.18910 -17.18676 -17.66913 0.0000 0.0000 -0.0104 *******
3735 0.00026 0.0 463.6 -17.18897 -17.18897 -17.18676 -17.66929 0.0000 0.0000 -0.0104 *******
3736 0.00025 0.0 434.8 -17.18884 -17.18884 -17.18677 -17.66945 0.0000 0.0000 -0.0104 *******
3737 0.00023 0.0 407.1 -17.18872 -17.18872 -17.18678 -17.66959 0.0000 0.0000 -0.0104 *******
3738 0.00022 0.0 380.3 -17.18860 -17.18860 -17.18680 -17.66973 0.0000 0.0000 -0.0104 *******
3739 0.00021 0.0 354.6 -17.18850 -17.18850 -17.18681 -17.66987 0.0000 0.0000 -0.0105 *******
3740 0.00020 0.0 330.1 -17.18840 -17.18840 -17.18683 -17.67000 0.0000 0.0000 -0.0105 *******
3741 0.00019 0.0 306.9 -17.18830 -17.18830 -17.18685 -17.67012 0.0000 0.0000 -0.0105 *******
3742 0.00018 0.0 284.9 -17.18822 -17.18822 -17.18686 -17.67024 0.0000 0.0000 -0.0106 *******
3743 0.00017 0.0 264.3 -17.18814 -17.18814 -17.18688 -17.67035 0.0000 0.0000 -0.0106 *******
3744 0.00017 0.0 245.1 -17.18806 -17.18806 -17.18690 -17.67045 0.0000 0.0000 -0.0106 *******
3745 0.00016 0.0 227.5 -17.18800 -17.18800 -17.18692 -17.67055 0.0000 0.0000 -0.0107 *******
3746 0.00015 0.0 211.4 -17.18794 -17.18794 -17.18694 -17.67064 0.0000 0.0000 -0.0107 *******
3747 0.00014 0.0 197.1 -17.18789 -17.18789 -17.18695 -17.67073 0.0000 0.0000 -0.0107 *******
3748 0.00013 0.0 184.4 -17.18785 -17.18785 -17.18697 -17.67082 0.0000 0.0000 -0.0108 *******
3749 0.00012 0.0 173.7 -17.18781 -17.18781 -17.18699 -17.67089 0.0000 0.0000 -0.0108 *******
* Physical Quantities at step: 3750
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18778 Hartree a.u.
kinetic energy = 7.84911 Hartree a.u.
electrostatic energy = -22.96838 Hartree a.u.
esr = 0.13458 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42224 Hartree a.u.
n-l pseudopotential energy = 4.56263 Hartree a.u.
exchange-correlation energy = -4.20890 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.23 -13.54 -7.34 -6.47
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.759583E+00 0.595043E+00 0.141140E+01
H -0.650607E-01 -0.150240E+01 -0.108282E+01
O -0.351321E+00 -0.419339E+00 0.366370E+00
ATOMIC_VELOCITIES
H -0.405957E-03 0.389538E-03 -0.279935E-03
H -0.136423E-03 -0.398147E-03 0.508368E-03
O 0.341692E-04 0.542373E-06 -0.143910E-04
Forces acting on atoms (au):
H 0.321085E-01 -0.137668E-01 -0.134560E-01
H 0.337541E-01 0.109256E-01 -0.672012E-02
O -0.616962E-01 0.283000E-02 0.183868E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 80.31 0.8070
2 4.22 0.0107
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3750 0.00012 0.0 164.8 -17.18778 -17.18778 -17.18700 -17.67097 0.0000 0.0000 -0.0108 *******
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restart file written in 0.785 sec.
3751 0.00011 0.0 158.0 -17.18776 -17.18776 -17.18701 -17.67104 0.0000 0.0000 -0.0109 *******
3752 0.00010 0.0 153.4 -17.18775 -17.18775 -17.18702 -17.67110 0.0000 0.0000 -0.0109 *******
3753 0.00010 0.0 150.9 -17.18775 -17.18775 -17.18703 -17.67116 0.0000 0.0000 -0.0110 *******
3754 0.00009 0.0 150.8 -17.18775 -17.18775 -17.18703 -17.67122 0.0000 0.0000 -0.0110 *******
3755 0.00008 0.0 153.1 -17.18776 -17.18776 -17.18703 -17.67127 0.0000 0.0000 -0.0110 *******
3756 0.00008 0.0 158.0 -17.18778 -17.18778 -17.18703 -17.67132 0.0000 0.0000 -0.0111 *******
3757 0.00008 0.0 165.5 -17.18781 -17.18781 -17.18702 -17.67137 0.0000 0.0000 -0.0111 *******
3758 0.00007 0.0 175.9 -17.18784 -17.18784 -17.18701 -17.67142 0.0000 0.0000 -0.0111 *******
3759 0.00007 0.0 189.2 -17.18789 -17.18789 -17.18699 -17.67146 0.0000 0.0000 -0.0112 *******
3760 0.00007 0.0 205.5 -17.18794 -17.18794 -17.18697 -17.67150 0.0000 0.0000 -0.0112 *******
3761 0.00006 0.0 225.0 -17.18800 -17.18800 -17.18693 -17.67154 0.0000 0.0000 -0.0113 *******
3762 0.00006 0.0 247.9 -17.18807 -17.18807 -17.18690 -17.67158 0.0000 0.0000 -0.0113 *******
3763 0.00006 0.0 274.3 -17.18815 -17.18815 -17.18685 -17.67161 0.0000 0.0000 -0.0113 *******
3764 0.00006 0.0 304.3 -17.18824 -17.18824 -17.18679 -17.67165 0.0000 0.0000 -0.0114 *******
3765 0.00006 0.0 338.1 -17.18833 -17.18833 -17.18673 -17.67169 0.0000 0.0000 -0.0114 *******
3766 0.00007 0.0 375.8 -17.18844 -17.18844 -17.18665 -17.67173 0.0000 0.0000 -0.0114 *******
3767 0.00007 0.0 417.7 -17.18855 -17.18855 -17.18656 -17.67176 0.0000 0.0000 -0.0114 *******
3768 0.00007 0.0 463.8 -17.18867 -17.18867 -17.18647 -17.67181 0.0000 0.0000 -0.0115 *******
3769 0.00008 0.0 514.3 -17.18880 -17.18880 -17.18635 -17.67185 0.0000 0.0000 -0.0115 *******
3770 0.00008 0.0 569.4 -17.18893 -17.18893 -17.18623 -17.67190 0.0000 0.0000 -0.0115 *******
3771 0.00009 0.0 629.3 -17.18908 -17.18908 -17.18609 -17.67195 0.0000 0.0000 -0.0115 *******
3772 0.00010 0.0 694.1 -17.18923 -17.18923 -17.18593 -17.67200 0.0000 0.0000 -0.0115 *******
3773 0.00011 0.0 763.9 -17.18939 -17.18939 -17.18576 -17.67206 0.0000 0.0000 -0.0115 *******
3774 0.00012 0.0 838.8 -17.18956 -17.18956 -17.18558 -17.67212 0.0000 0.0000 -0.0115 *******
3775 0.00013 0.0 919.1 -17.18974 -17.18974 -17.18537 -17.67219 0.0000 0.0000 -0.0115 *******
3776 0.00014 0.0 1004.8 -17.18992 -17.18992 -17.18515 -17.67227 0.0000 0.0000 -0.0115 *******
3777 0.00016 0.0 1095.9 -17.19011 -17.19011 -17.18490 -17.67236 0.0000 0.0000 -0.0115 *******
3778 0.00018 0.0 1192.7 -17.19031 -17.19031 -17.18464 -17.67245 0.0000 0.0000 -0.0115 *******
3779 0.00019 0.0 1295.1 -17.19051 -17.19051 -17.18436 -17.67256 0.0000 0.0000 -0.0114 *******
* Physical Quantities at step: 3780
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19072 Hartree a.u.
kinetic energy = 7.86462 Hartree a.u.
electrostatic energy = -22.97067 Hartree a.u.
esr = 0.13808 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.43462 Hartree a.u.
n-l pseudopotential energy = 4.56432 Hartree a.u.
exchange-correlation energy = -4.21437 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.27 -13.39 -7.47 -6.45
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.786705E+00 0.618096E+00 0.134087E+01
H 0.218024E-02 -0.153426E+01 -0.103184E+01
O -0.357265E+00 -0.418784E+00 0.367601E+00
ATOMIC_VELOCITIES
H 0.112161E-02 0.115152E-03 -0.135002E-02
H 0.176403E-02 -0.316673E-03 0.623688E-03
O -0.181791E-03 0.126955E-04 0.457577E-04
Forces acting on atoms (au):
H 0.124303E-01 -0.961434E-02 0.204421E-02
H 0.850839E-02 0.927857E-02 -0.921791E-02
O -0.370722E-01 0.128705E-02 0.107330E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 647.43 0.8409
2 108.38 0.0110
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3780 0.00021 0.0 1403.2 -17.19072 -17.19072 -17.18405 -17.67267 0.0000 0.0000 -0.0114 *******
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3781 0.00023 0.0 1517.0 -17.19093 -17.19093 -17.18373 -17.67280 0.0000 0.0000 -0.0114 *******
3782 0.00026 0.0 1636.4 -17.19115 -17.19115 -17.18338 -17.67294 0.0000 0.0000 -0.0113 *******
3783 0.00028 0.0 1761.4 -17.19138 -17.19138 -17.18301 -17.67309 0.0000 0.0000 -0.0113 *******
3784 0.00031 0.0 1891.8 -17.19160 -17.19160 -17.18262 -17.67326 0.0000 0.0000 -0.0112 *******
3785 0.00033 0.0 2027.5 -17.19184 -17.19184 -17.18221 -17.67344 0.0000 0.0000 -0.0111 *******
3786 0.00036 0.0 2168.3 -17.19207 -17.19207 -17.18177 -17.67364 0.0000 0.0000 -0.0111 *******
3787 0.00040 0.0 2313.9 -17.19231 -17.19231 -17.18132 -17.67386 0.0000 0.0000 -0.0110 *******
3788 0.00043 0.0 2464.0 -17.19255 -17.19255 -17.18084 -17.67410 0.0000 0.0000 -0.0109 *******
3789 0.00046 0.0 2618.2 -17.19279 -17.19279 -17.18035 -17.67435 0.0000 0.0000 -0.0108 *******
3790 0.00050 0.0 2776.0 -17.19303 -17.19303 -17.17984 -17.67463 0.0000 0.0000 -0.0107 *******
3791 0.00054 0.0 2936.9 -17.19327 -17.19327 -17.17932 -17.67493 0.0000 0.0000 -0.0105 *******
3792 0.00058 0.0 3100.2 -17.19351 -17.19351 -17.17879 -17.67525 0.0000 0.0000 -0.0104 *******
3793 0.00062 0.0 3265.4 -17.19375 -17.19375 -17.17824 -17.67560 0.0000 0.0000 -0.0103 *******
3794 0.00067 0.0 3431.7 -17.19399 -17.19399 -17.17768 -17.67597 0.0000 0.0000 -0.0101 *******
3795 0.00071 0.0 3598.3 -17.19422 -17.19422 -17.17713 -17.67637 0.0000 0.0000 -0.0099 *******
3796 0.00076 0.0 3764.2 -17.19445 -17.19445 -17.17657 -17.67680 0.0000 0.0000 -0.0098 *******
3797 0.00081 0.0 3928.6 -17.19467 -17.19467 -17.17601 -17.67725 0.0000 0.0000 -0.0096 *******
3798 0.00086 0.0 4090.5 -17.19489 -17.19489 -17.17546 -17.67774 0.0000 0.0000 -0.0094 *******
3799 0.00091 0.0 4248.7 -17.19510 -17.19510 -17.17492 -17.67825 0.0000 0.0000 -0.0092 *******
3800 0.00096 0.0 4402.3 -17.19531 -17.19531 -17.17440 -17.67880 0.0000 0.0000 -0.0090 *******
3801 0.00101 0.0 4550.1 -17.19551 -17.19551 -17.17390 -17.67938 0.0000 0.0000 -0.0088 *******
3802 0.00107 0.0 4691.0 -17.19570 -17.19570 -17.17342 -17.67998 0.0000 0.0000 -0.0085 *******
3803 0.00112 0.0 4823.9 -17.19589 -17.19589 -17.17297 -17.68062 0.0000 0.0000 -0.0083 *******
3804 0.00117 0.0 4947.7 -17.19606 -17.19606 -17.17256 -17.68129 0.0000 0.0000 -0.0080 *******
3805 0.00123 0.0 5061.3 -17.19623 -17.19623 -17.17219 -17.68200 0.0000 0.0000 -0.0078 *******
3806 0.00128 0.0 5163.8 -17.19639 -17.19639 -17.17186 -17.68273 0.0000 0.0000 -0.0075 *******
3807 0.00133 0.0 5254.1 -17.19654 -17.19654 -17.17158 -17.68350 0.0000 0.0000 -0.0073 *******
3808 0.00138 0.0 5331.5 -17.19667 -17.19667 -17.17135 -17.68430 0.0000 0.0000 -0.0070 *******
3809 0.00143 0.0 5395.1 -17.19680 -17.19680 -17.17118 -17.68512 0.0000 0.0000 -0.0067 *******
* Physical Quantities at step: 3810
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19693 Hartree a.u.
kinetic energy = 7.84755 Hartree a.u.
electrostatic energy = -22.96518 Hartree a.u.
esr = 0.12060 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40409 Hartree a.u.
n-l pseudopotential energy = 4.52841 Hartree a.u.
exchange-correlation energy = -4.20361 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.22 -12.47 -8.10 -6.39
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.957128E+00 0.604324E+00 0.115956E+01
H 0.254437E+00 -0.154729E+01 -0.959819E+00
O -0.383893E+00 -0.417095E+00 0.374487E+00
ATOMIC_VELOCITIES
H 0.234682E-02 -0.501466E-03 -0.257139E-02
H 0.351188E-02 0.150914E-03 0.105203E-02
O -0.369090E-03 0.220843E-04 0.957178E-04
Forces acting on atoms (au):
H -0.319836E-01 -0.947721E-02 0.193459E-01
H -0.386024E-01 0.144896E-01 -0.571555E-03
O 0.328510E-01 -0.323401E-02 -0.965007E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2498.27 0.9808
2 447.85 0.0129
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3810 0.00148 0.0 5444.4 -17.19693 -17.19693 -17.17107 -17.68598 0.0000 0.0000 -0.0064 *******
writing restart file: .//cp_91.save
restart file written in 0.778 sec.
3811 0.00152 0.0 5478.8 -17.19704 -17.19704 -17.17101 -17.68687 0.0000 0.0000 -0.0062 *******
3812 0.00156 0.0 5498.0 -17.19714 -17.19714 -17.17103 -17.68778 0.0000 0.0000 -0.0059 *******
3813 0.00160 0.0 5501.8 -17.19724 -17.19724 -17.17110 -17.68872 0.0000 0.0000 -0.0056 *******
3814 0.00164 0.0 5490.1 -17.19732 -17.19732 -17.17125 -17.68968 0.0000 0.0000 -0.0053 *******
3815 0.00167 0.0 5463.0 -17.19740 -17.19740 -17.17145 -17.69067 0.0000 0.0000 -0.0050 *******
3816 0.00170 0.0 5420.7 -17.19748 -17.19748 -17.17173 -17.69167 0.0000 0.0000 -0.0048 *******
3817 0.00173 0.0 5363.7 -17.19754 -17.19754 -17.17206 -17.69269 0.0000 0.0000 -0.0045 *******
3818 0.00175 0.0 5292.4 -17.19760 -17.19760 -17.17246 -17.69373 0.0000 0.0000 -0.0042 *******
3819 0.00176 0.0 5207.6 -17.19765 -17.19765 -17.17292 -17.69478 0.0000 0.0000 -0.0040 *******
3820 0.00178 0.0 5109.9 -17.19770 -17.19770 -17.17343 -17.69584 0.0000 0.0000 -0.0037 *******
3821 0.00179 0.0 5000.4 -17.19774 -17.19774 -17.17399 -17.69691 0.0000 0.0000 -0.0034 *******
3822 0.00179 0.0 4879.9 -17.19778 -17.19778 -17.17460 -17.69798 0.0000 0.0000 -0.0032 *******
3823 0.00179 0.0 4749.5 -17.19782 -17.19782 -17.17526 -17.69906 0.0000 0.0000 -0.0029 *******
3824 0.00178 0.0 4610.3 -17.19785 -17.19785 -17.17595 -17.70013 0.0000 0.0000 -0.0027 *******
3825 0.00177 0.0 4463.5 -17.19787 -17.19787 -17.17667 -17.70120 0.0000 0.0000 -0.0025 *******
3826 0.00176 0.0 4310.1 -17.19790 -17.19790 -17.17743 -17.70227 0.0000 0.0000 -0.0023 *******
3827 0.00174 0.0 4151.3 -17.19792 -17.19792 -17.17820 -17.70333 0.0000 0.0000 -0.0021 *******
3828 0.00172 0.0 3988.2 -17.19794 -17.19794 -17.17900 -17.70437 0.0000 0.0000 -0.0019 *******
3829 0.00169 0.0 3822.0 -17.19796 -17.19796 -17.17980 -17.70540 0.0000 0.0000 -0.0017 *******
3830 0.00166 0.0 3653.6 -17.19797 -17.19797 -17.18061 -17.70642 0.0000 0.0000 -0.0015 *******
3831 0.00162 0.0 3484.2 -17.19798 -17.19798 -17.18143 -17.70741 0.0000 0.0000 -0.0013 *******
3832 0.00159 0.0 3314.6 -17.19799 -17.19799 -17.18225 -17.70839 0.0000 0.0000 -0.0012 *******
3833 0.00155 0.0 3145.7 -17.19800 -17.19800 -17.18306 -17.70934 0.0000 0.0000 -0.0010 *******
3834 0.00150 0.0 2978.4 -17.19801 -17.19801 -17.18386 -17.71027 0.0000 0.0000 -0.0009 *******
3835 0.00146 0.0 2813.3 -17.19801 -17.19801 -17.18465 -17.71117 0.0000 0.0000 -0.0008 *******
3836 0.00141 0.0 2651.2 -17.19801 -17.19801 -17.18542 -17.71205 0.0000 0.0000 -0.0007 *******
3837 0.00136 0.0 2492.5 -17.19801 -17.19801 -17.18617 -17.71290 0.0000 0.0000 -0.0006 *******
3838 0.00131 0.0 2337.9 -17.19801 -17.19801 -17.18691 -17.71372 0.0000 0.0000 -0.0005 *******
3839 0.00126 0.0 2187.7 -17.19801 -17.19801 -17.18762 -17.71451 0.0000 0.0000 -0.0004 *******
* Physical Quantities at step: 3840
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19800 Hartree a.u.
kinetic energy = 7.81883 Hartree a.u.
electrostatic energy = -22.93914 Hartree a.u.
esr = 0.10882 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.38292 Hartree a.u.
n-l pseudopotential energy = 4.49325 Hartree a.u.
exchange-correlation energy = -4.18802 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.48 -11.60 -9.02 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.111847E+01 0.538839E+00 0.944193E+00
H 0.518781E+00 -0.150569E+01 -0.852908E+00
O -0.410711E+00 -0.415591E+00 0.381319E+00
ATOMIC_VELOCITIES
H 0.954734E-03 -0.741491E-03 -0.182685E-02
H 0.189112E-02 0.600653E-03 0.113233E-02
O -0.179285E-03 0.887262E-05 0.437535E-04
Forces acting on atoms (au):
H -0.386476E-01 0.908761E-02 0.348300E-01
H -0.534951E-01 -0.342859E-02 -0.103239E-01
O 0.506134E-01 -0.325010E-02 -0.138248E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 968.79 1.2334
2 104.80 0.0164
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3840 0.00121 0.0 2042.4 -17.19800 -17.19800 -17.18830 -17.71526 0.0000 0.0000 -0.0003 *******
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3841 0.00116 0.0 1902.1 -17.19800 -17.19800 -17.18896 -17.71599 0.0000 0.0000 -0.0002 *******
3842 0.00110 0.0 1767.2 -17.19799 -17.19799 -17.18959 -17.71668 0.0000 0.0000 -0.0002 *******
3843 0.00105 0.0 1637.8 -17.19797 -17.19797 -17.19019 -17.71734 0.0000 0.0000 -0.0001 *******
3844 0.00100 0.0 1514.0 -17.19796 -17.19796 -17.19077 -17.71797 0.0000 0.0000 -0.0001 *******
3845 0.00095 0.0 1396.0 -17.19795 -17.19795 -17.19131 -17.71857 0.0000 0.0000 0.0000 *******
3846 0.00090 0.0 1283.7 -17.19793 -17.19793 -17.19183 -17.71914 0.0000 0.0000 0.0000 *******
3847 0.00085 0.0 1177.2 -17.19791 -17.19791 -17.19232 -17.71968 0.0000 0.0000 0.0000 *******
3848 0.00080 0.0 1076.3 -17.19789 -17.19789 -17.19278 -17.72019 0.0000 0.0000 0.0001 *******
3849 0.00075 0.0 981.2 -17.19787 -17.19787 -17.19321 -17.72066 0.0000 0.0000 0.0001 *******
3850 0.00070 0.0 891.6 -17.19785 -17.19785 -17.19361 -17.72111 0.0000 0.0000 0.0001 *******
3851 0.00066 0.0 807.5 -17.19783 -17.19783 -17.19399 -17.72153 0.0000 0.0000 0.0001 *******
3852 0.00061 0.0 728.7 -17.19781 -17.19781 -17.19434 -17.72193 0.0000 0.0000 0.0001 *******
3853 0.00057 0.0 655.2 -17.19778 -17.19778 -17.19467 -17.72229 0.0000 0.0000 0.0001 *******
3854 0.00053 0.0 586.7 -17.19776 -17.19776 -17.19497 -17.72264 0.0000 0.0000 0.0001 *******
3855 0.00049 0.0 523.1 -17.19774 -17.19774 -17.19526 -17.72295 0.0000 0.0000 0.0000 *******
3856 0.00046 0.0 464.2 -17.19772 -17.19772 -17.19551 -17.72325 0.0000 0.0000 0.0000 *******
3857 0.00042 0.0 409.9 -17.19770 -17.19770 -17.19575 -17.72352 0.0000 0.0000 0.0000 *******
3858 0.00039 0.0 360.0 -17.19768 -17.19768 -17.19597 -17.72377 0.0000 0.0000 0.0000 *******
3859 0.00036 0.0 314.4 -17.19766 -17.19766 -17.19617 -17.72401 0.0000 0.0000 0.0000 *******
3860 0.00033 0.0 272.8 -17.19765 -17.19765 -17.19635 -17.72422 0.0000 0.0000 -0.0001 *******
3861 0.00030 0.0 235.2 -17.19763 -17.19763 -17.19652 -17.72441 0.0000 0.0000 -0.0001 *******
3862 0.00027 0.0 201.2 -17.19762 -17.19762 -17.19667 -17.72459 0.0000 0.0000 -0.0001 *******
3863 0.00025 0.0 170.9 -17.19761 -17.19761 -17.19680 -17.72475 0.0000 0.0000 -0.0002 *******
3864 0.00022 0.0 143.9 -17.19761 -17.19761 -17.19692 -17.72490 0.0000 0.0000 -0.0002 *******
3865 0.00020 0.0 120.2 -17.19760 -17.19760 -17.19703 -17.72503 0.0000 0.0000 -0.0003 *******
3866 0.00018 0.0 99.6 -17.19760 -17.19760 -17.19713 -17.72515 0.0000 0.0000 -0.0003 *******
3867 0.00016 0.0 81.9 -17.19761 -17.19761 -17.19722 -17.72526 0.0000 0.0000 -0.0003 *******
3868 0.00014 0.0 67.0 -17.19761 -17.19761 -17.19730 -17.72535 0.0000 0.0000 -0.0004 *******
3869 0.00013 0.0 54.7 -17.19762 -17.19762 -17.19736 -17.72544 0.0000 0.0000 -0.0004 *******
* Physical Quantities at step: 3870
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19764 Hartree a.u.
kinetic energy = 7.83856 Hartree a.u.
electrostatic energy = -22.92861 Hartree a.u.
esr = 0.11775 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40852 Hartree a.u.
n-l pseudopotential energy = 4.49480 Hartree a.u.
exchange-correlation energy = -4.19386 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.78 -11.45 -9.40 -6.64
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.114567E+01 0.502707E+00 0.852236E+00
H 0.596068E+00 -0.147338E+01 -0.783571E+00
O -0.417294E+00 -0.415350E+00 0.382744E+00
ATOMIC_VELOCITIES
H -0.125105E-03 0.704618E-05 -0.292005E-03
H 0.635345E-04 0.158078E-04 0.355752E-03
O 0.387883E-05 -0.143977E-05 -0.401597E-05
Forces acting on atoms (au):
H -0.106283E-01 0.171939E-01 0.256292E-01
H -0.241199E-01 -0.155899E-01 -0.170054E-01
O 0.176710E-01 -0.358330E-03 -0.437065E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 22.42 1.3368
2 0.10 0.0175
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3870 0.00011 0.0 44.9 -17.19764 -17.19764 -17.19742 -17.72551 0.0000 0.0000 -0.0005 *******
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restart file written in 0.820 sec.
3871 0.00010 0.0 37.5 -17.19766 -17.19766 -17.19748 -17.72558 0.0000 0.0000 -0.0005 *******
3872 0.00009 0.0 32.3 -17.19768 -17.19768 -17.19752 -17.72564 0.0000 0.0000 -0.0006 *******
3873 0.00008 0.0 29.2 -17.19770 -17.19770 -17.19756 -17.72569 0.0000 0.0000 -0.0006 *******
3874 0.00007 0.0 28.1 -17.19773 -17.19773 -17.19760 -17.72573 0.0000 0.0000 -0.0007 *******
3875 0.00006 0.0 28.7 -17.19776 -17.19776 -17.19763 -17.72577 0.0000 0.0000 -0.0007 *******
3876 0.00005 0.0 31.1 -17.19780 -17.19780 -17.19765 -17.72581 0.0000 0.0000 -0.0008 *******
3877 0.00004 0.0 35.0 -17.19784 -17.19784 -17.19767 -17.72584 0.0000 0.0000 -0.0008 *******
3878 0.00004 0.0 40.5 -17.19788 -17.19788 -17.19769 -17.72586 0.0000 0.0000 -0.0008 *******
3879 0.00003 0.0 47.2 -17.19793 -17.19793 -17.19771 -17.72588 0.0000 0.0000 -0.0009 *******
3880 0.00003 0.0 55.2 -17.19798 -17.19798 -17.19772 -17.72590 0.0000 0.0000 -0.0009 *******
3881 0.00002 0.0 64.3 -17.19804 -17.19804 -17.19773 -17.72592 0.0000 0.0000 -0.0010 *******
3882 0.00002 0.0 74.4 -17.19810 -17.19810 -17.19774 -17.72593 0.0000 0.0000 -0.0010 *******
3883 0.00002 0.0 85.5 -17.19816 -17.19816 -17.19775 -17.72595 0.0000 0.0000 -0.0011 *******
3884 0.00002 0.0 97.3 -17.19822 -17.19822 -17.19776 -17.72596 0.0000 0.0000 -0.0011 *******
3885 0.00002 0.0 109.9 -17.19829 -17.19829 -17.19777 -17.72597 0.0000 0.0000 -0.0012 *******
3886 0.00002 0.0 123.1 -17.19836 -17.19836 -17.19778 -17.72598 0.0000 0.0000 -0.0012 *******
3887 0.00002 0.0 136.8 -17.19844 -17.19844 -17.19779 -17.72599 0.0000 0.0000 -0.0012 *******
3888 0.00002 0.0 151.0 -17.19851 -17.19851 -17.19780 -17.72601 0.0000 0.0000 -0.0013 *******
3889 0.00003 0.0 165.5 -17.19859 -17.19859 -17.19781 -17.72602 0.0000 0.0000 -0.0013 *******
3890 0.00003 0.0 180.2 -17.19867 -17.19867 -17.19782 -17.72603 0.0000 0.0000 -0.0013 *******
3891 0.00003 0.0 195.2 -17.19876 -17.19876 -17.19783 -17.72605 0.0000 0.0000 -0.0014 *******
3892 0.00003 0.0 210.3 -17.19884 -17.19884 -17.19784 -17.72607 0.0000 0.0000 -0.0014 *******
3893 0.00004 0.0 225.5 -17.19893 -17.19893 -17.19786 -17.72609 0.0000 0.0000 -0.0015 *******
3894 0.00004 0.0 240.6 -17.19902 -17.19902 -17.19787 -17.72611 0.0000 0.0000 -0.0015 *******
3895 0.00005 0.0 255.6 -17.19911 -17.19911 -17.19789 -17.72614 0.0000 0.0000 -0.0015 *******
3896 0.00005 0.0 270.6 -17.19920 -17.19920 -17.19791 -17.72616 0.0000 0.0000 -0.0016 *******
3897 0.00005 0.0 285.3 -17.19929 -17.19929 -17.19793 -17.72619 0.0000 0.0000 -0.0016 *******
3898 0.00006 0.0 299.8 -17.19938 -17.19938 -17.19796 -17.72623 0.0000 0.0000 -0.0016 *******
3899 0.00006 0.0 313.9 -17.19947 -17.19947 -17.19798 -17.72626 0.0000 0.0000 -0.0016 *******
* Physical Quantities at step: 3900
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19957 Hartree a.u.
kinetic energy = 7.84922 Hartree a.u.
electrostatic energy = -22.93757 Hartree a.u.
esr = 0.11911 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41206 Hartree a.u.
n-l pseudopotential energy = 4.49942 Hartree a.u.
exchange-correlation energy = -4.19857 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.66 -11.59 -9.20 -6.57
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.111981E+01 0.534682E+00 0.869143E+00
H 0.564175E+00 -0.150131E+01 -0.782014E+00
O -0.413655E+00 -0.415605E+00 0.381581E+00
ATOMIC_VELOCITIES
H -0.412654E-03 0.609142E-03 0.533705E-03
H -0.660643E-03 -0.550339E-03 -0.224623E-03
O 0.676162E-04 -0.370448E-05 -0.194717E-04
Forces acting on atoms (au):
H -0.265826E-02 0.407228E-02 0.701538E-02
H -0.625547E-02 -0.391121E-02 -0.508954E-02
O 0.228398E-01 -0.951701E-03 -0.615388E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 156.27 1.3110
2 15.24 0.0169
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3900 0.00007 0.0 327.8 -17.19957 -17.19957 -17.19801 -17.72630 0.0000 0.0000 -0.0017 *******
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restart file written in 0.830 sec.
3901 0.00007 0.0 341.3 -17.19966 -17.19966 -17.19804 -17.72634 0.0000 0.0000 -0.0017 *******
3902 0.00008 0.0 354.3 -17.19976 -17.19976 -17.19807 -17.72638 0.0000 0.0000 -0.0017 *******
3903 0.00008 0.0 366.9 -17.19985 -17.19985 -17.19811 -17.72643 0.0000 0.0000 -0.0018 *******
3904 0.00009 0.0 379.1 -17.19994 -17.19994 -17.19814 -17.72648 0.0000 0.0000 -0.0018 *******
3905 0.00009 0.0 390.7 -17.20004 -17.20004 -17.19818 -17.72654 0.0000 0.0000 -0.0018 *******
3906 0.00010 0.0 401.8 -17.20013 -17.20013 -17.19822 -17.72659 0.0000 0.0000 -0.0018 *******
3907 0.00010 0.0 412.4 -17.20022 -17.20022 -17.19826 -17.72665 0.0000 0.0000 -0.0019 *******
3908 0.00011 0.0 422.4 -17.20032 -17.20032 -17.19831 -17.72671 0.0000 0.0000 -0.0019 *******
3909 0.00011 0.0 431.8 -17.20041 -17.20041 -17.19836 -17.72678 0.0000 0.0000 -0.0019 *******
3910 0.00012 0.0 440.6 -17.20050 -17.20050 -17.19841 -17.72684 0.0000 0.0000 -0.0019 *******
3911 0.00012 0.0 448.9 -17.20059 -17.20059 -17.19846 -17.72692 0.0000 0.0000 -0.0019 *******
3912 0.00013 0.0 456.6 -17.20068 -17.20068 -17.19851 -17.72699 0.0000 0.0000 -0.0020 *******
3913 0.00013 0.0 463.6 -17.20077 -17.20077 -17.19857 -17.72707 0.0000 0.0000 -0.0020 *******
3914 0.00014 0.0 470.1 -17.20085 -17.20085 -17.19862 -17.72715 0.0000 0.0000 -0.0020 *******
3915 0.00014 0.0 475.9 -17.20094 -17.20094 -17.19868 -17.72723 0.0000 0.0000 -0.0020 *******
3916 0.00014 0.0 481.2 -17.20103 -17.20103 -17.19874 -17.72731 0.0000 0.0000 -0.0020 *******
3917 0.00015 0.0 485.8 -17.20111 -17.20111 -17.19880 -17.72740 0.0000 0.0000 -0.0021 *******
3918 0.00015 0.0 489.9 -17.20119 -17.20119 -17.19886 -17.72749 0.0000 0.0000 -0.0021 *******
3919 0.00015 0.0 493.4 -17.20127 -17.20127 -17.19893 -17.72758 0.0000 0.0000 -0.0021 *******
3920 0.00016 0.0 496.3 -17.20135 -17.20135 -17.19899 -17.72767 0.0000 0.0000 -0.0021 *******
3921 0.00016 0.0 498.6 -17.20143 -17.20143 -17.19906 -17.72776 0.0000 0.0000 -0.0021 *******
3922 0.00016 0.0 500.4 -17.20150 -17.20150 -17.19913 -17.72786 0.0000 0.0000 -0.0022 *******
3923 0.00016 0.0 501.7 -17.20158 -17.20158 -17.19920 -17.72795 0.0000 0.0000 -0.0022 *******
3924 0.00017 0.0 502.4 -17.20165 -17.20165 -17.19926 -17.72805 0.0000 0.0000 -0.0022 *******
3925 0.00017 0.0 502.7 -17.20172 -17.20172 -17.19933 -17.72815 0.0000 0.0000 -0.0022 *******
3926 0.00017 0.0 502.4 -17.20179 -17.20179 -17.19940 -17.72825 0.0000 0.0000 -0.0022 *******
3927 0.00017 0.0 501.6 -17.20186 -17.20186 -17.19948 -17.72835 0.0000 0.0000 -0.0022 *******
3928 0.00017 0.0 500.4 -17.20192 -17.20192 -17.19955 -17.72846 0.0000 0.0000 -0.0023 *******
3929 0.00017 0.0 498.7 -17.20199 -17.20199 -17.19962 -17.72856 0.0000 0.0000 -0.0023 *******
* Physical Quantities at step: 3930
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20205 Hartree a.u.
kinetic energy = 7.83775 Hartree a.u.
electrostatic energy = -22.94310 Hartree a.u.
esr = 0.11616 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40286 Hartree a.u.
n-l pseudopotential energy = 4.50232 Hartree a.u.
exchange-correlation energy = -4.19616 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -11.89 -8.88 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107270E+01 0.593837E+00 0.927348E+00
H 0.490533E+00 -0.155427E+01 -0.806337E+00
O -0.406048E+00 -0.415995E+00 0.379446E+00
ATOMIC_VELOCITIES
H -0.618160E-03 0.623324E-03 0.670970E-03
H -0.910839E-03 -0.545723E-03 -0.245750E-03
O 0.963248E-04 -0.488877E-05 -0.267883E-04
Forces acting on atoms (au):
H 0.980617E-03 -0.660692E-02 -0.502734E-02
H 0.378719E-02 0.639295E-02 0.367406E-02
O 0.135086E-01 -0.840250E-03 -0.393440E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 232.93 1.2469
2 30.76 0.0157
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3930 0.00017 0.0 496.6 -17.20205 -17.20205 -17.19969 -17.72866 0.0000 0.0000 -0.0023 *******
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3931 0.00017 0.0 494.1 -17.20211 -17.20211 -17.19977 -17.72877 0.0000 0.0000 -0.0023 *******
3932 0.00017 0.0 491.1 -17.20217 -17.20217 -17.19984 -17.72887 0.0000 0.0000 -0.0023 *******
3933 0.00018 0.0 487.8 -17.20223 -17.20223 -17.19991 -17.72898 0.0000 0.0000 -0.0024 *******
3934 0.00018 0.0 484.1 -17.20228 -17.20228 -17.19998 -17.72908 0.0000 0.0000 -0.0024 *******
3935 0.00018 0.0 480.0 -17.20234 -17.20234 -17.20006 -17.72919 0.0000 0.0000 -0.0024 *******
3936 0.00018 0.0 475.6 -17.20239 -17.20239 -17.20013 -17.72929 0.0000 0.0000 -0.0024 *******
3937 0.00017 0.0 470.8 -17.20244 -17.20244 -17.20020 -17.72940 0.0000 0.0000 -0.0024 *******
3938 0.00017 0.0 465.8 -17.20248 -17.20248 -17.20027 -17.72950 0.0000 0.0000 -0.0024 *******
3939 0.00017 0.0 460.4 -17.20253 -17.20253 -17.20034 -17.72961 0.0000 0.0000 -0.0025 *******
3940 0.00017 0.0 454.8 -17.20257 -17.20257 -17.20041 -17.72971 0.0000 0.0000 -0.0025 *******
3941 0.00017 0.0 448.9 -17.20262 -17.20262 -17.20049 -17.72982 0.0000 0.0000 -0.0025 *******
3942 0.00017 0.0 442.7 -17.20266 -17.20266 -17.20056 -17.72992 0.0000 0.0000 -0.0025 *******
3943 0.00017 0.0 436.3 -17.20270 -17.20270 -17.20062 -17.73002 0.0000 0.0000 -0.0026 *******
3944 0.00017 0.0 429.6 -17.20273 -17.20273 -17.20069 -17.73012 0.0000 0.0000 -0.0026 *******
3945 0.00017 0.0 422.8 -17.20277 -17.20277 -17.20076 -17.73023 0.0000 0.0000 -0.0026 *******
3946 0.00017 0.0 415.7 -17.20280 -17.20280 -17.20083 -17.73033 0.0000 0.0000 -0.0026 *******
3947 0.00016 0.0 408.5 -17.20284 -17.20284 -17.20090 -17.73042 0.0000 0.0000 -0.0026 *******
3948 0.00016 0.0 401.1 -17.20287 -17.20287 -17.20096 -17.73052 0.0000 0.0000 -0.0027 *******
3949 0.00016 0.0 393.5 -17.20290 -17.20290 -17.20103 -17.73062 0.0000 0.0000 -0.0027 *******
3950 0.00016 0.0 385.8 -17.20292 -17.20292 -17.20109 -17.73072 0.0000 0.0000 -0.0027 *******
3951 0.00016 0.0 378.0 -17.20295 -17.20295 -17.20115 -17.73081 0.0000 0.0000 -0.0027 *******
3952 0.00015 0.0 370.0 -17.20297 -17.20297 -17.20121 -17.73090 0.0000 0.0000 -0.0028 *******
3953 0.00015 0.0 362.0 -17.20300 -17.20300 -17.20128 -17.73100 0.0000 0.0000 -0.0028 *******
3954 0.00015 0.0 353.8 -17.20302 -17.20302 -17.20134 -17.73109 0.0000 0.0000 -0.0028 *******
3955 0.00015 0.0 345.6 -17.20304 -17.20304 -17.20139 -17.73118 0.0000 0.0000 -0.0028 *******
3956 0.00014 0.0 337.3 -17.20305 -17.20305 -17.20145 -17.73126 0.0000 0.0000 -0.0029 *******
3957 0.00014 0.0 328.9 -17.20307 -17.20307 -17.20151 -17.73135 0.0000 0.0000 -0.0029 *******
3958 0.00014 0.0 320.5 -17.20309 -17.20309 -17.20157 -17.73144 0.0000 0.0000 -0.0029 *******
3959 0.00014 0.0 312.0 -17.20310 -17.20310 -17.20162 -17.73152 0.0000 0.0000 -0.0030 *******
* Physical Quantities at step: 3960
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20311 Hartree a.u.
kinetic energy = 7.83819 Hartree a.u.
electrostatic energy = -22.94492 Hartree a.u.
esr = 0.11939 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40916 Hartree a.u.
n-l pseudopotential energy = 4.51099 Hartree a.u.
exchange-correlation energy = -4.19821 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.48 -12.24 -8.62 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.101572E+01 0.639296E+00 0.980273E+00
H 0.411914E+00 -0.159273E+01 -0.821417E+00
O -0.397505E+00 -0.416436E+00 0.377062E+00
ATOMIC_VELOCITIES
H -0.595248E-03 0.379703E-03 0.482716E-03
H -0.777965E-03 -0.308124E-03 -0.968064E-04
O 0.865105E-04 -0.450936E-05 -0.243118E-04
Forces acting on atoms (au):
H 0.753049E-02 -0.705447E-02 -0.757567E-02
H 0.108548E-01 0.610267E-02 0.255605E-02
O -0.713667E-02 0.491601E-03 0.184042E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 139.36 1.1851
2 24.85 0.0146
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3960 0.00013 0.0 303.6 -17.20311 -17.20311 -17.20167 -17.73160 0.0000 0.0000 -0.0030 *******
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3961 0.00013 0.0 295.1 -17.20313 -17.20313 -17.20173 -17.73168 0.0000 0.0000 -0.0030 *******
3962 0.00013 0.0 286.6 -17.20314 -17.20314 -17.20178 -17.73176 0.0000 0.0000 -0.0030 *******
3963 0.00013 0.0 278.1 -17.20315 -17.20315 -17.20183 -17.73184 0.0000 0.0000 -0.0031 *******
3964 0.00012 0.0 269.6 -17.20316 -17.20316 -17.20187 -17.73191 0.0000 0.0000 -0.0031 *******
3965 0.00012 0.0 261.2 -17.20316 -17.20316 -17.20192 -17.73199 0.0000 0.0000 -0.0031 *******
3966 0.00012 0.0 252.8 -17.20317 -17.20317 -17.20197 -17.73206 0.0000 0.0000 -0.0032 *******
3967 0.00011 0.0 244.4 -17.20317 -17.20317 -17.20201 -17.73213 0.0000 0.0000 -0.0032 *******
3968 0.00011 0.0 236.1 -17.20318 -17.20318 -17.20206 -17.73220 0.0000 0.0000 -0.0032 *******
3969 0.00011 0.0 227.9 -17.20318 -17.20318 -17.20210 -17.73227 0.0000 0.0000 -0.0033 *******
3970 0.00011 0.0 219.7 -17.20318 -17.20318 -17.20214 -17.73233 0.0000 0.0000 -0.0033 *******
3971 0.00010 0.0 211.6 -17.20319 -17.20319 -17.20218 -17.73240 0.0000 0.0000 -0.0033 *******
3972 0.00010 0.0 203.6 -17.20319 -17.20319 -17.20222 -17.73246 0.0000 0.0000 -0.0034 *******
3973 0.00010 0.0 195.7 -17.20319 -17.20319 -17.20226 -17.73252 0.0000 0.0000 -0.0034 *******
3974 0.00009 0.0 187.9 -17.20319 -17.20319 -17.20229 -17.73258 0.0000 0.0000 -0.0035 *******
3975 0.00009 0.0 180.2 -17.20318 -17.20318 -17.20233 -17.73263 0.0000 0.0000 -0.0035 *******
3976 0.00009 0.0 172.6 -17.20318 -17.20318 -17.20236 -17.73269 0.0000 0.0000 -0.0035 *******
3977 0.00009 0.0 165.2 -17.20318 -17.20318 -17.20240 -17.73274 0.0000 0.0000 -0.0036 *******
3978 0.00008 0.0 157.9 -17.20318 -17.20318 -17.20243 -17.73279 0.0000 0.0000 -0.0036 *******
3979 0.00008 0.0 150.7 -17.20317 -17.20317 -17.20246 -17.73284 0.0000 0.0000 -0.0036 *******
3980 0.00008 0.0 143.6 -17.20317 -17.20317 -17.20249 -17.73289 0.0000 0.0000 -0.0037 *******
3981 0.00007 0.0 136.7 -17.20317 -17.20317 -17.20252 -17.73293 0.0000 0.0000 -0.0037 *******
3982 0.00007 0.0 130.0 -17.20316 -17.20316 -17.20254 -17.73298 0.0000 0.0000 -0.0038 *******
3983 0.00007 0.0 123.4 -17.20316 -17.20316 -17.20257 -17.73302 0.0000 0.0000 -0.0038 *******
3984 0.00007 0.0 117.0 -17.20315 -17.20315 -17.20259 -17.73306 0.0000 0.0000 -0.0038 *******
3985 0.00006 0.0 110.7 -17.20314 -17.20314 -17.20262 -17.73310 0.0000 0.0000 -0.0039 *******
3986 0.00006 0.0 104.6 -17.20314 -17.20314 -17.20264 -17.73314 0.0000 0.0000 -0.0039 *******
3987 0.00006 0.0 98.6 -17.20313 -17.20313 -17.20266 -17.73317 0.0000 0.0000 -0.0040 *******
3988 0.00006 0.0 92.9 -17.20313 -17.20313 -17.20268 -17.73321 0.0000 0.0000 -0.0040 *******
3989 0.00005 0.0 87.3 -17.20312 -17.20312 -17.20270 -17.73324 0.0000 0.0000 -0.0041 *******
* Physical Quantities at step: 3990
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20311 Hartree a.u.
kinetic energy = 7.84808 Hartree a.u.
electrostatic energy = -22.94804 Hartree a.u.
esr = 0.12411 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41994 Hartree a.u.
n-l pseudopotential energy = 4.51987 Hartree a.u.
exchange-correlation energy = -4.20309 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.46 -8.44 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.973379E+00 0.663743E+00 0.101340E+01
H 0.357711E+00 -0.161226E+01 -0.827062E+00
O -0.391423E+00 -0.416746E+00 0.375331E+00
ATOMIC_VELOCITIES
H -0.320552E-03 0.175347E-03 0.256899E-03
H -0.407020E-03 -0.140880E-03 -0.443900E-04
O 0.458360E-04 -0.217137E-05 -0.133877E-04
Forces acting on atoms (au):
H 0.947465E-02 -0.490103E-02 -0.642414E-02
H 0.118073E-01 0.372927E-02 0.558445E-03
O -0.146234E-01 0.962514E-03 0.392343E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 37.42 1.1467
2 7.01 0.0138
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3990 0.00005 0.0 81.9 -17.20311 -17.20311 -17.20272 -17.73327 0.0000 0.0000 -0.0041 *******
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3991 0.00005 0.0 76.6 -17.20311 -17.20311 -17.20274 -17.73330 0.0000 0.0000 -0.0041 *******
3992 0.00005 0.0 71.6 -17.20310 -17.20310 -17.20276 -17.73333 0.0000 0.0000 -0.0042 *******
3993 0.00004 0.0 66.7 -17.20309 -17.20309 -17.20278 -17.73336 0.0000 0.0000 -0.0042 *******
3994 0.00004 0.0 62.0 -17.20309 -17.20309 -17.20279 -17.73338 0.0000 0.0000 -0.0043 *******
3995 0.00004 0.0 57.4 -17.20308 -17.20308 -17.20281 -17.73341 0.0000 0.0000 -0.0043 *******
3996 0.00004 0.0 53.1 -17.20307 -17.20307 -17.20282 -17.73343 0.0000 0.0000 -0.0044 *******
3997 0.00003 0.0 48.9 -17.20307 -17.20307 -17.20284 -17.73346 0.0000 0.0000 -0.0044 *******
3998 0.00003 0.0 44.9 -17.20306 -17.20306 -17.20285 -17.73348 0.0000 0.0000 -0.0045 *******
3999 0.00003 0.0 41.1 -17.20306 -17.20306 -17.20286 -17.73350 0.0000 0.0000 -0.0045 *******
4000 0.00003 0.0 37.5 -17.20305 -17.20305 -17.20287 -17.73351 0.0000 0.0000 -0.0045 *******
4001 0.00003 0.0 34.1 -17.20304 -17.20304 -17.20288 -17.73353 0.0000 0.0000 -0.0046 *******
4002 0.00002 0.0 30.8 -17.20304 -17.20304 -17.20289 -17.73355 0.0000 0.0000 -0.0046 *******
4003 0.00002 0.0 27.7 -17.20303 -17.20303 -17.20290 -17.73356 0.0000 0.0000 -0.0047 *******
4004 0.00002 0.0 24.8 -17.20303 -17.20303 -17.20291 -17.73358 0.0000 0.0000 -0.0047 *******
4005 0.00002 0.0 22.1 -17.20302 -17.20302 -17.20292 -17.73359 0.0000 0.0000 -0.0048 *******
4006 0.00002 0.0 19.5 -17.20302 -17.20302 -17.20293 -17.73360 0.0000 0.0000 -0.0048 *******
4007 0.00002 0.0 17.1 -17.20301 -17.20301 -17.20293 -17.73361 0.0000 0.0000 -0.0049 *******
4008 0.00002 0.0 14.9 -17.20301 -17.20301 -17.20294 -17.73362 0.0000 0.0000 -0.0049 *******
4009 0.00001 0.0 12.8 -17.20301 -17.20301 -17.20295 -17.73363 0.0000 0.0000 -0.0050 *******
4010 0.00001 0.0 10.9 -17.20300 -17.20300 -17.20295 -17.73364 0.0000 0.0000 -0.0050 *******
4011 0.00001 0.0 9.2 -17.20300 -17.20300 -17.20296 -17.73365 0.0000 0.0000 -0.0051 *******
4012 0.00001 0.0 7.6 -17.20300 -17.20300 -17.20296 -17.73365 0.0000 0.0000 -0.0051 *******
4013 0.00001 0.0 6.2 -17.20299 -17.20299 -17.20297 -17.73366 0.0000 0.0000 -0.0051 *******
4014 0.00001 0.0 5.0 -17.20299 -17.20299 -17.20297 -17.73367 0.0000 0.0000 -0.0052 *******
4015 0.00001 0.0 3.9 -17.20299 -17.20299 -17.20297 -17.73367 0.0000 0.0000 -0.0052 *******
4016 0.00001 0.0 2.9 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0053 *******
4017 0.00001 0.0 2.1 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0053 *******
4018 0.00001 0.0 1.5 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0054 *******
4019 0.00000 0.0 1.0 -17.20299 -17.20299 -17.20298 -17.73369 0.0000 0.0000 -0.0054 *******
* Physical Quantities at step: 4020
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20299 Hartree a.u.
kinetic energy = 7.85196 Hartree a.u.
electrostatic energy = -22.95052 Hartree a.u.
esr = 0.12517 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42236 Hartree a.u.
n-l pseudopotential energy = 4.52282 Hartree a.u.
exchange-correlation energy = -4.20489 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.45 -12.51 -8.37 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.958891E+00 0.671778E+00 0.102704E+01
H 0.339108E+00 -0.161908E+01 -0.830218E+00
O -0.389339E+00 -0.416822E+00 0.374670E+00
ATOMIC_VELOCITIES
H -0.115710E-04 0.190209E-05 0.474630E-04
H -0.156095E-04 -0.779419E-05 -0.207827E-04
O 0.171234E-05 0.371194E-06 -0.168082E-05
Forces acting on atoms (au):
H 0.576478E-02 -0.370236E-02 -0.474109E-02
H 0.757795E-02 0.305166E-02 0.104345E-02
O -0.110841E-01 0.618450E-03 0.286600E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.30 1.1348
2 0.02 0.0136
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4020 0.00000 0.0 0.6 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0055 *******
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4021 0.00000 0.0 0.4 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0055 *******
4022 0.00000 0.0 0.3 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0056 *******
4023 0.00000 0.0 0.4 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0056 *******
4024 0.00000 0.0 0.6 -17.20299 -17.20299 -17.20299 -17.73370 0.0000 0.0000 -0.0057 *******
4025 0.00000 0.0 0.9 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0057 *******
4026 0.00000 0.0 1.3 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0058 *******
4027 0.00000 0.0 1.9 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0058 *******
4028 0.00000 0.0 2.6 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0059 *******
4029 0.00000 0.0 3.4 -17.20301 -17.20301 -17.20299 -17.73370 0.0000 0.0000 -0.0059 *******
4030 0.00000 0.0 4.4 -17.20301 -17.20301 -17.20299 -17.73370 0.0000 0.0000 -0.0060 *******
4031 0.00000 0.0 5.4 -17.20302 -17.20302 -17.20299 -17.73370 0.0000 0.0000 -0.0060 *******
4032 0.00000 0.0 6.6 -17.20302 -17.20302 -17.20299 -17.73370 0.0000 0.0000 -0.0061 *******
4033 0.00000 0.0 7.9 -17.20303 -17.20303 -17.20299 -17.73370 0.0000 0.0000 -0.0061 *******
4034 0.00000 0.0 9.3 -17.20303 -17.20303 -17.20299 -17.73370 0.0000 0.0000 -0.0062 *******
4035 0.00000 0.0 10.8 -17.20304 -17.20304 -17.20299 -17.73370 0.0000 0.0000 -0.0062 *******
4036 0.00000 0.0 12.3 -17.20304 -17.20304 -17.20298 -17.73370 0.0000 0.0000 -0.0062 *******
4037 0.00000 0.0 14.0 -17.20305 -17.20305 -17.20298 -17.73370 0.0000 0.0000 -0.0063 *******
4038 0.00000 0.0 15.8 -17.20306 -17.20306 -17.20298 -17.73370 0.0000 0.0000 -0.0063 *******
4039 0.00000 0.0 17.7 -17.20306 -17.20306 -17.20298 -17.73370 0.0000 0.0000 -0.0064 *******
4040 0.00000 0.0 19.7 -17.20307 -17.20307 -17.20298 -17.73370 0.0000 0.0000 -0.0064 *******
4041 0.00000 0.0 21.7 -17.20308 -17.20308 -17.20297 -17.73371 0.0000 0.0000 -0.0065 *******
4042 0.00000 0.0 23.9 -17.20308 -17.20308 -17.20297 -17.73371 0.0000 0.0000 -0.0065 *******
4043 0.00000 0.0 26.1 -17.20309 -17.20309 -17.20297 -17.73371 0.0000 0.0000 -0.0066 *******
4044 0.00000 0.0 28.4 -17.20310 -17.20310 -17.20296 -17.73371 0.0000 0.0000 -0.0066 *******
4045 0.00000 0.0 30.8 -17.20311 -17.20311 -17.20296 -17.73371 0.0000 0.0000 -0.0067 *******
4046 0.00000 0.0 33.2 -17.20312 -17.20312 -17.20296 -17.73371 0.0000 0.0000 -0.0067 *******
4047 0.00001 0.0 35.7 -17.20312 -17.20312 -17.20296 -17.73372 0.0000 0.0000 -0.0068 *******
4048 0.00001 0.0 38.3 -17.20313 -17.20313 -17.20295 -17.73372 0.0000 0.0000 -0.0068 *******
4049 0.00001 0.0 40.9 -17.20314 -17.20314 -17.20295 -17.73372 0.0000 0.0000 -0.0069 *******
* Physical Quantities at step: 4050
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20315 Hartree a.u.
kinetic energy = 7.85100 Hartree a.u.
electrostatic energy = -22.94992 Hartree a.u.
esr = 0.12442 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42120 Hartree a.u.
n-l pseudopotential energy = 4.52123 Hartree a.u.
exchange-correlation energy = -4.20427 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.45 -12.45 -8.41 -6.52
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.968555E+00 0.663724E+00 0.102228E+01
H 0.352411E+00 -0.161292E+01 -0.829567E+00
O -0.390786E+00 -0.416703E+00 0.374929E+00
ATOMIC_VELOCITIES
H 0.210851E-03 -0.179445E-03 -0.148334E-03
H 0.295519E-03 0.145218E-03 0.392460E-04
O -0.319006E-04 0.215629E-05 0.687241E-05
Forces acting on atoms (au):
H 0.761114E-03 -0.119526E-02 -0.166677E-02
H 0.142071E-02 0.119505E-02 0.894987E-03
O -0.597062E-02 0.330836E-03 0.152421E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 20.17 1.1415
2 3.28 0.0138
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4050 0.00001 0.0 43.6 -17.20315 -17.20315 -17.20294 -17.73373 0.0000 0.0000 -0.0069 *******
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4051 0.00001 0.0 46.4 -17.20316 -17.20316 -17.20294 -17.73373 0.0000 0.0000 -0.0069 *******
4052 0.00001 0.0 49.2 -17.20317 -17.20317 -17.20294 -17.73374 0.0000 0.0000 -0.0070 *******
4053 0.00001 0.0 52.0 -17.20318 -17.20318 -17.20293 -17.73374 0.0000 0.0000 -0.0070 *******
4054 0.00001 0.0 54.9 -17.20319 -17.20319 -17.20293 -17.73375 0.0000 0.0000 -0.0071 *******
4055 0.00001 0.0 57.8 -17.20320 -17.20320 -17.20292 -17.73375 0.0000 0.0000 -0.0071 *******
4056 0.00001 0.0 60.8 -17.20321 -17.20321 -17.20292 -17.73376 0.0000 0.0000 -0.0072 *******
4057 0.00001 0.0 63.8 -17.20322 -17.20322 -17.20291 -17.73377 0.0000 0.0000 -0.0072 *******
4058 0.00001 0.0 66.8 -17.20323 -17.20323 -17.20291 -17.73377 0.0000 0.0000 -0.0073 *******
4059 0.00001 0.0 69.9 -17.20324 -17.20324 -17.20290 -17.73378 0.0000 0.0000 -0.0073 *******
4060 0.00002 0.0 72.9 -17.20325 -17.20325 -17.20290 -17.73379 0.0000 0.0000 -0.0073 *******
4061 0.00002 0.0 76.0 -17.20325 -17.20325 -17.20289 -17.73380 0.0000 0.0000 -0.0074 *******
4062 0.00002 0.0 79.1 -17.20326 -17.20326 -17.20289 -17.73381 0.0000 0.0000 -0.0074 *******
4063 0.00002 0.0 82.2 -17.20327 -17.20327 -17.20288 -17.73382 0.0000 0.0000 -0.0075 *******
4064 0.00002 0.0 85.3 -17.20328 -17.20328 -17.20288 -17.73383 0.0000 0.0000 -0.0075 *******
4065 0.00002 0.0 88.4 -17.20329 -17.20329 -17.20287 -17.73384 0.0000 0.0000 -0.0076 *******
4066 0.00002 0.0 91.4 -17.20330 -17.20330 -17.20286 -17.73386 0.0000 0.0000 -0.0076 *******
4067 0.00002 0.0 94.5 -17.20331 -17.20331 -17.20286 -17.73387 0.0000 0.0000 -0.0076 *******
4068 0.00002 0.0 97.6 -17.20331 -17.20331 -17.20285 -17.73388 0.0000 0.0000 -0.0077 *******
4069 0.00002 0.0 100.6 -17.20332 -17.20332 -17.20284 -17.73390 0.0000 0.0000 -0.0077 *******
4070 0.00003 0.0 103.6 -17.20333 -17.20333 -17.20284 -17.73391 0.0000 0.0000 -0.0078 *******
4071 0.00003 0.0 106.6 -17.20334 -17.20334 -17.20283 -17.73393 0.0000 0.0000 -0.0078 *******
4072 0.00003 0.0 109.6 -17.20334 -17.20334 -17.20282 -17.73394 0.0000 0.0000 -0.0079 *******
4073 0.00003 0.0 112.5 -17.20335 -17.20335 -17.20282 -17.73396 0.0000 0.0000 -0.0079 *******
4074 0.00003 0.0 115.4 -17.20336 -17.20336 -17.20281 -17.73397 0.0000 0.0000 -0.0079 *******
4075 0.00003 0.0 118.2 -17.20336 -17.20336 -17.20280 -17.73399 0.0000 0.0000 -0.0080 *******
4076 0.00003 0.0 121.0 -17.20337 -17.20337 -17.20279 -17.73401 0.0000 0.0000 -0.0080 *******
4077 0.00003 0.0 123.7 -17.20337 -17.20337 -17.20278 -17.73403 0.0000 0.0000 -0.0081 *******
4078 0.00003 0.0 126.4 -17.20338 -17.20338 -17.20278 -17.73405 0.0000 0.0000 -0.0081 *******
4079 0.00003 0.0 129.0 -17.20338 -17.20338 -17.20277 -17.73407 0.0000 0.0000 -0.0081 *******
* Physical Quantities at step: 4080
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20338 Hartree a.u.
kinetic energy = 7.85134 Hartree a.u.
electrostatic energy = -22.94739 Hartree a.u.
esr = 0.12385 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42135 Hartree a.u.
n-l pseudopotential energy = 4.51771 Hartree a.u.
exchange-correlation energy = -4.20370 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.32 -8.55 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.994427E+00 0.640881E+00 0.100219E+01
H 0.389261E+00 -0.159408E+01 -0.823475E+00
O -0.394737E+00 -0.416451E+00 0.375811E+00
ATOMIC_VELOCITIES
H 0.351006E-03 -0.314320E-03 -0.282254E-03
H 0.503665E-03 0.260977E-03 0.894874E-04
O -0.538431E-04 0.336048E-05 0.121441E-04
Forces acting on atoms (au):
H -0.373935E-02 0.294169E-02 0.267244E-02
H -0.509893E-02 -0.237274E-02 -0.671092E-03
O 0.294669E-03 0.507128E-05 -0.623350E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 61.07 1.1618
2 9.39 0.0143
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4080 0.00004 0.0 131.5 -17.20338 -17.20338 -17.20276 -17.73409 0.0000 0.0000 -0.0082 *******
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4081 0.00004 0.0 134.0 -17.20339 -17.20339 -17.20275 -17.73411 0.0000 0.0000 -0.0082 *******
4082 0.00004 0.0 136.4 -17.20339 -17.20339 -17.20274 -17.73413 0.0000 0.0000 -0.0083 *******
4083 0.00004 0.0 138.7 -17.20339 -17.20339 -17.20273 -17.73416 0.0000 0.0000 -0.0083 *******
4084 0.00004 0.0 140.9 -17.20340 -17.20340 -17.20273 -17.73418 0.0000 0.0000 -0.0083 *******
4085 0.00004 0.0 143.1 -17.20340 -17.20340 -17.20272 -17.73420 0.0000 0.0000 -0.0084 *******
4086 0.00004 0.0 145.1 -17.20340 -17.20340 -17.20271 -17.73423 0.0000 0.0000 -0.0084 *******
4087 0.00004 0.0 147.1 -17.20340 -17.20340 -17.20270 -17.73425 0.0000 0.0000 -0.0085 *******
4088 0.00004 0.0 148.9 -17.20340 -17.20340 -17.20269 -17.73428 0.0000 0.0000 -0.0085 *******
4089 0.00004 0.0 150.7 -17.20340 -17.20340 -17.20268 -17.73431 0.0000 0.0000 -0.0085 *******
4090 0.00005 0.0 152.3 -17.20339 -17.20339 -17.20267 -17.73433 0.0000 0.0000 -0.0086 *******
4091 0.00005 0.0 153.9 -17.20339 -17.20339 -17.20266 -17.73436 0.0000 0.0000 -0.0086 *******
4092 0.00005 0.0 155.3 -17.20339 -17.20339 -17.20265 -17.73439 0.0000 0.0000 -0.0086 *******
4093 0.00005 0.0 156.6 -17.20339 -17.20339 -17.20264 -17.73442 0.0000 0.0000 -0.0087 *******
4094 0.00005 0.0 157.8 -17.20338 -17.20338 -17.20263 -17.73444 0.0000 0.0000 -0.0087 *******
4095 0.00005 0.0 158.9 -17.20338 -17.20338 -17.20262 -17.73447 0.0000 0.0000 -0.0088 *******
4096 0.00005 0.0 159.8 -17.20337 -17.20337 -17.20261 -17.73450 0.0000 0.0000 -0.0088 *******
4097 0.00005 0.0 160.6 -17.20337 -17.20337 -17.20260 -17.73453 0.0000 0.0000 -0.0088 *******
4098 0.00005 0.0 161.3 -17.20336 -17.20336 -17.20260 -17.73456 0.0000 0.0000 -0.0089 *******
4099 0.00005 0.0 161.9 -17.20335 -17.20335 -17.20259 -17.73460 0.0000 0.0000 -0.0089 *******
4100 0.00005 0.0 162.3 -17.20335 -17.20335 -17.20258 -17.73463 0.0000 0.0000 -0.0090 *******
4101 0.00005 0.0 162.6 -17.20334 -17.20334 -17.20257 -17.73466 0.0000 0.0000 -0.0090 *******
4102 0.00005 0.0 162.8 -17.20333 -17.20333 -17.20256 -17.73469 0.0000 0.0000 -0.0090 *******
4103 0.00005 0.0 162.8 -17.20332 -17.20332 -17.20255 -17.73472 0.0000 0.0000 -0.0091 *******
4104 0.00005 0.0 162.7 -17.20331 -17.20331 -17.20254 -17.73475 0.0000 0.0000 -0.0091 *******
4105 0.00005 0.0 162.5 -17.20330 -17.20330 -17.20253 -17.73479 0.0000 0.0000 -0.0091 *******
4106 0.00006 0.0 162.1 -17.20329 -17.20329 -17.20252 -17.73482 0.0000 0.0000 -0.0092 *******
4107 0.00006 0.0 161.6 -17.20328 -17.20328 -17.20251 -17.73485 0.0000 0.0000 -0.0092 *******
4108 0.00006 0.0 160.9 -17.20327 -17.20327 -17.20250 -17.73489 0.0000 0.0000 -0.0093 *******
4109 0.00006 0.0 160.1 -17.20325 -17.20325 -17.20249 -17.73492 0.0000 0.0000 -0.0093 *******
* Physical Quantities at step: 4110
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20324 Hartree a.u.
kinetic energy = 7.85144 Hartree a.u.
electrostatic energy = -22.94469 Hartree a.u.
esr = 0.12254 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41988 Hartree a.u.
n-l pseudopotential energy = 4.51256 Hartree a.u.
exchange-correlation energy = -4.20268 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.54 -12.12 -8.72 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.102872E+01 0.610275E+00 0.975043E+00
H 0.438521E+00 -0.156871E+01 -0.814917E+00
O -0.400001E+00 -0.416121E+00 0.376982E+00
ATOMIC_VELOCITIES
H 0.388715E-03 -0.346616E-03 -0.298062E-03
H 0.558917E-03 0.286670E-03 0.930683E-04
O -0.596995E-04 0.377649E-05 0.129143E-04
Forces acting on atoms (au):
H -0.792675E-02 0.650477E-02 0.636148E-02
H -0.110877E-01 -0.534781E-02 -0.184768E-02
O 0.952395E-02 -0.606904E-03 -0.247996E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 73.82 1.1941
2 11.50 0.0150
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4110 0.00006 0.0 159.1 -17.20324 -17.20324 -17.20249 -17.73495 0.0000 0.0000 -0.0093 *******
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4111 0.00006 0.0 158.0 -17.20323 -17.20323 -17.20248 -17.73499 0.0000 0.0000 -0.0094 *******
4112 0.00006 0.0 156.8 -17.20321 -17.20321 -17.20247 -17.73502 0.0000 0.0000 -0.0094 *******
4113 0.00006 0.0 155.4 -17.20320 -17.20320 -17.20246 -17.73506 0.0000 0.0000 -0.0095 *******
4114 0.00006 0.0 153.9 -17.20318 -17.20318 -17.20245 -17.73509 0.0000 0.0000 -0.0095 *******
4115 0.00006 0.0 152.3 -17.20317 -17.20317 -17.20245 -17.73512 0.0000 0.0000 -0.0095 *******
4116 0.00006 0.0 150.5 -17.20315 -17.20315 -17.20244 -17.73516 0.0000 0.0000 -0.0096 *******
4117 0.00006 0.0 148.6 -17.20314 -17.20314 -17.20243 -17.73519 0.0000 0.0000 -0.0096 *******
4118 0.00006 0.0 146.5 -17.20312 -17.20312 -17.20242 -17.73522 0.0000 0.0000 -0.0096 *******
4119 0.00006 0.0 144.4 -17.20310 -17.20310 -17.20242 -17.73526 0.0000 0.0000 -0.0097 *******
4120 0.00006 0.0 142.1 -17.20308 -17.20308 -17.20241 -17.73529 0.0000 0.0000 -0.0097 *******
4121 0.00005 0.0 139.6 -17.20307 -17.20307 -17.20240 -17.73532 0.0000 0.0000 -0.0098 *******
4122 0.00005 0.0 137.1 -17.20305 -17.20305 -17.20240 -17.73536 0.0000 0.0000 -0.0098 *******
4123 0.00005 0.0 134.5 -17.20303 -17.20303 -17.20239 -17.73539 0.0000 0.0000 -0.0098 *******
4124 0.00005 0.0 131.7 -17.20301 -17.20301 -17.20239 -17.73542 0.0000 0.0000 -0.0099 *******
4125 0.00005 0.0 128.8 -17.20299 -17.20299 -17.20238 -17.73545 0.0000 0.0000 -0.0099 *******
4126 0.00005 0.0 125.8 -17.20297 -17.20297 -17.20237 -17.73548 0.0000 0.0000 -0.0100 *******
4127 0.00005 0.0 122.8 -17.20295 -17.20295 -17.20237 -17.73551 0.0000 0.0000 -0.0100 *******
4128 0.00005 0.0 119.6 -17.20293 -17.20293 -17.20236 -17.73555 0.0000 0.0000 -0.0100 *******
4129 0.00005 0.0 116.3 -17.20291 -17.20291 -17.20236 -17.73558 0.0000 0.0000 -0.0101 *******
4130 0.00005 0.0 113.0 -17.20289 -17.20289 -17.20236 -17.73561 0.0000 0.0000 -0.0101 *******
4131 0.00005 0.0 109.6 -17.20287 -17.20287 -17.20235 -17.73564 0.0000 0.0000 -0.0102 *******
4132 0.00005 0.0 106.1 -17.20285 -17.20285 -17.20235 -17.73566 0.0000 0.0000 -0.0102 *******
4133 0.00005 0.0 102.6 -17.20283 -17.20283 -17.20235 -17.73569 0.0000 0.0000 -0.0103 *******
4134 0.00005 0.0 99.0 -17.20281 -17.20281 -17.20234 -17.73572 0.0000 0.0000 -0.0103 *******
4135 0.00004 0.0 95.3 -17.20279 -17.20279 -17.20234 -17.73575 0.0000 0.0000 -0.0103 *******
4136 0.00004 0.0 91.6 -17.20277 -17.20277 -17.20234 -17.73578 0.0000 0.0000 -0.0104 *******
4137 0.00004 0.0 87.9 -17.20276 -17.20276 -17.20234 -17.73580 0.0000 0.0000 -0.0104 *******
4138 0.00004 0.0 84.1 -17.20274 -17.20274 -17.20234 -17.73583 0.0000 0.0000 -0.0105 *******
4139 0.00004 0.0 80.3 -17.20272 -17.20272 -17.20234 -17.73585 0.0000 0.0000 -0.0105 *******
* Physical Quantities at step: 4140
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20270 Hartree a.u.
kinetic energy = 7.84889 Hartree a.u.
electrostatic energy = -22.94216 Hartree a.u.
esr = 0.12056 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41596 Hartree a.u.
n-l pseudopotential energy = 4.50723 Hartree a.u.
exchange-correlation energy = -4.20070 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.57 -11.94 -8.87 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105946E+01 0.582033E+00 0.953073E+00
H 0.483130E+00 -0.154536E+01 -0.807923E+00
O -0.404748E+00 -0.415813E+00 0.377926E+00
ATOMIC_VELOCITIES
H 0.264444E-03 -0.260528E-03 -0.162837E-03
H 0.392077E-03 0.215561E-03 0.553019E-04
O -0.413599E-04 0.283283E-05 0.677456E-05
Forces acting on atoms (au):
H -0.987279E-02 0.810203E-02 0.770006E-02
H -0.138615E-01 -0.665275E-02 -0.224882E-02
O 0.166798E-01 -0.107021E-02 -0.421888E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 35.55 1.2276
2 5.42 0.0157
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4140 0.00004 0.0 76.5 -17.20270 -17.20270 -17.20234 -17.73588 0.0000 0.0000 -0.0106 *******
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4141 0.00004 0.0 72.7 -17.20268 -17.20268 -17.20234 -17.73590 0.0000 0.0000 -0.0106 *******
4142 0.00004 0.0 68.9 -17.20266 -17.20266 -17.20234 -17.73592 0.0000 0.0000 -0.0106 *******
4143 0.00004 0.0 65.1 -17.20265 -17.20265 -17.20234 -17.73594 0.0000 0.0000 -0.0107 *******
4144 0.00003 0.0 61.4 -17.20263 -17.20263 -17.20234 -17.73597 0.0000 0.0000 -0.0107 *******
4145 0.00003 0.0 57.6 -17.20261 -17.20261 -17.20234 -17.73599 0.0000 0.0000 -0.0108 *******
4146 0.00003 0.0 53.9 -17.20260 -17.20260 -17.20234 -17.73601 0.0000 0.0000 -0.0108 *******
4147 0.00003 0.0 50.3 -17.20258 -17.20258 -17.20234 -17.73603 0.0000 0.0000 -0.0109 *******
4148 0.00003 0.0 46.7 -17.20256 -17.20256 -17.20234 -17.73604 0.0000 0.0000 -0.0109 *******
4149 0.00003 0.0 43.2 -17.20255 -17.20255 -17.20234 -17.73606 0.0000 0.0000 -0.0110 *******
4150 0.00003 0.0 39.8 -17.20254 -17.20254 -17.20235 -17.73608 0.0000 0.0000 -0.0110 *******
4151 0.00003 0.0 36.4 -17.20252 -17.20252 -17.20235 -17.73609 0.0000 0.0000 -0.0110 *******
4152 0.00002 0.0 33.2 -17.20251 -17.20251 -17.20235 -17.73611 0.0000 0.0000 -0.0111 *******
4153 0.00002 0.0 30.1 -17.20250 -17.20250 -17.20236 -17.73612 0.0000 0.0000 -0.0111 *******
4154 0.00002 0.0 27.1 -17.20249 -17.20249 -17.20236 -17.73614 0.0000 0.0000 -0.0112 *******
4155 0.00002 0.0 24.2 -17.20248 -17.20248 -17.20236 -17.73615 0.0000 0.0000 -0.0112 *******
4156 0.00002 0.0 21.5 -17.20247 -17.20247 -17.20236 -17.73616 0.0000 0.0000 -0.0113 *******
4157 0.00002 0.0 18.9 -17.20246 -17.20246 -17.20237 -17.73617 0.0000 0.0000 -0.0113 *******
4158 0.00002 0.0 16.5 -17.20245 -17.20245 -17.20237 -17.73618 0.0000 0.0000 -0.0114 *******
4159 0.00001 0.0 14.3 -17.20244 -17.20244 -17.20237 -17.73619 0.0000 0.0000 -0.0114 *******
4160 0.00001 0.0 12.3 -17.20244 -17.20244 -17.20238 -17.73620 0.0000 0.0000 -0.0115 *******
4161 0.00001 0.0 10.5 -17.20243 -17.20243 -17.20238 -17.73621 0.0000 0.0000 -0.0115 *******
4162 0.00001 0.0 8.9 -17.20243 -17.20243 -17.20238 -17.73622 0.0000 0.0000 -0.0116 *******
4163 0.00001 0.0 7.5 -17.20242 -17.20242 -17.20239 -17.73622 0.0000 0.0000 -0.0116 *******
4164 0.00001 0.0 6.4 -17.20242 -17.20242 -17.20239 -17.73623 0.0000 0.0000 -0.0117 *******
4165 0.00001 0.0 5.5 -17.20242 -17.20242 -17.20239 -17.73623 0.0000 0.0000 -0.0117 *******
4166 0.00001 0.0 5.0 -17.20242 -17.20242 -17.20240 -17.73624 0.0000 0.0000 -0.0117 *******
4167 0.00001 0.0 4.6 -17.20242 -17.20242 -17.20240 -17.73624 0.0000 0.0000 -0.0118 *******
4168 0.00001 0.0 4.6 -17.20242 -17.20242 -17.20240 -17.73625 0.0000 0.0000 -0.0118 *******
4169 0.00000 0.0 4.9 -17.20242 -17.20242 -17.20240 -17.73625 0.0000 0.0000 -0.0119 *******
* Physical Quantities at step: 4170
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20243 Hartree a.u.
kinetic energy = 7.84649 Hartree a.u.
electrostatic energy = -22.94074 Hartree a.u.
esr = 0.11968 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41373 Hartree a.u.
n-l pseudopotential energy = 4.50498 Hartree a.u.
exchange-correlation energy = -4.19943 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.58 -11.88 -8.94 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.107129E+01 0.567252E+00 0.951032E+00
H 0.502115E+00 -0.153320E+01 -0.806713E+00
O -0.406689E+00 -0.415648E+00 0.377978E+00
ATOMIC_VELOCITIES
H -0.264300E-04 -0.455341E-04 0.149374E-03
H -0.605334E-05 0.345370E-04 -0.414981E-04
O 0.204641E-05 0.692799E-06 -0.679601E-05
Forces acting on atoms (au):
H -0.689880E-02 0.675639E-02 0.506702E-02
H -0.102024E-01 -0.570508E-02 -0.194759E-02
O 0.156148E-01 -0.975081E-03 -0.357274E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.71 1.2402
2 0.16 0.0160
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4170 0.00000 0.0 5.6 -17.20243 -17.20243 -17.20240 -17.73625 0.0000 0.0000 -0.0119 *******
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4171 0.00000 0.0 6.6 -17.20243 -17.20243 -17.20240 -17.73626 0.0000 0.0000 -0.0120 *******
4172 0.00000 0.0 7.9 -17.20244 -17.20244 -17.20240 -17.73626 0.0000 0.0000 -0.0120 *******
4173 0.00000 0.0 9.6 -17.20244 -17.20244 -17.20240 -17.73626 0.0000 0.0000 -0.0121 *******
4174 0.00000 0.0 11.6 -17.20245 -17.20245 -17.20240 -17.73626 0.0000 0.0000 -0.0121 *******
4175 0.00000 0.0 14.1 -17.20246 -17.20246 -17.20239 -17.73626 0.0000 0.0000 -0.0122 *******
4176 0.00000 0.0 17.0 -17.20247 -17.20247 -17.20239 -17.73627 0.0000 0.0000 -0.0122 *******
4177 0.00000 0.0 20.3 -17.20248 -17.20248 -17.20238 -17.73627 0.0000 0.0000 -0.0123 *******
4178 0.00000 0.0 24.1 -17.20249 -17.20249 -17.20238 -17.73627 0.0000 0.0000 -0.0123 *******
4179 0.00000 0.0 28.3 -17.20250 -17.20250 -17.20237 -17.73627 0.0000 0.0000 -0.0124 *******
4180 0.00000 0.0 33.0 -17.20252 -17.20252 -17.20236 -17.73627 0.0000 0.0000 -0.0124 *******
4181 0.00000 0.0 38.2 -17.20253 -17.20253 -17.20235 -17.73627 0.0000 0.0000 -0.0125 *******
4182 0.00000 0.0 43.9 -17.20255 -17.20255 -17.20234 -17.73627 0.0000 0.0000 -0.0125 *******
4183 0.00000 0.0 50.1 -17.20256 -17.20256 -17.20232 -17.73628 0.0000 0.0000 -0.0125 *******
4184 0.00001 0.0 56.9 -17.20258 -17.20258 -17.20231 -17.73628 0.0000 0.0000 -0.0126 *******
4185 0.00001 0.0 64.2 -17.20260 -17.20260 -17.20229 -17.73628 0.0000 0.0000 -0.0126 *******
4186 0.00001 0.0 72.1 -17.20261 -17.20261 -17.20227 -17.73629 0.0000 0.0000 -0.0127 *******
4187 0.00001 0.0 80.6 -17.20263 -17.20263 -17.20225 -17.73629 0.0000 0.0000 -0.0127 *******
4188 0.00001 0.0 89.6 -17.20265 -17.20265 -17.20223 -17.73630 0.0000 0.0000 -0.0128 *******
4189 0.00001 0.0 99.3 -17.20267 -17.20267 -17.20220 -17.73630 0.0000 0.0000 -0.0128 *******
4190 0.00001 0.0 109.7 -17.20269 -17.20269 -17.20217 -17.73631 0.0000 0.0000 -0.0128 *******
4191 0.00002 0.0 120.7 -17.20271 -17.20271 -17.20214 -17.73632 0.0000 0.0000 -0.0129 *******
4192 0.00002 0.0 132.3 -17.20273 -17.20273 -17.20210 -17.73633 0.0000 0.0000 -0.0129 *******
4193 0.00002 0.0 144.7 -17.20275 -17.20275 -17.20207 -17.73634 0.0000 0.0000 -0.0130 *******
4194 0.00002 0.0 157.7 -17.20277 -17.20277 -17.20202 -17.73635 0.0000 0.0000 -0.0130 *******
4195 0.00003 0.0 171.5 -17.20279 -17.20279 -17.20198 -17.73636 0.0000 0.0000 -0.0130 *******
4196 0.00003 0.0 186.0 -17.20282 -17.20282 -17.20193 -17.73638 0.0000 0.0000 -0.0131 *******
4197 0.00003 0.0 201.2 -17.20284 -17.20284 -17.20188 -17.73640 0.0000 0.0000 -0.0131 *******
4198 0.00004 0.0 217.2 -17.20286 -17.20286 -17.20182 -17.73642 0.0000 0.0000 -0.0132 *******
4199 0.00004 0.0 234.0 -17.20288 -17.20288 -17.20176 -17.73644 0.0000 0.0000 -0.0132 *******
* Physical Quantities at step: 4200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20290 Hartree a.u.
kinetic energy = 7.84581 Hartree a.u.
electrostatic energy = -22.94269 Hartree a.u.
esr = 0.12023 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41382 Hartree a.u.
n-l pseudopotential energy = 4.50772 Hartree a.u.
exchange-correlation energy = -4.19991 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.54 -12.02 -8.82 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.105054E+01 0.577569E+00 0.986026E+00
H 0.476094E+00 -0.154271E+01 -0.818027E+00
O -0.403742E+00 -0.415698E+00 0.376486E+00
ATOMIC_VELOCITIES
H -0.459230E-03 0.290641E-03 0.662699E-03
H -0.603653E-03 -0.262301E-03 -0.223268E-03
O 0.669601E-04 -0.178539E-05 -0.276836E-04
Forces acting on atoms (au):
H 0.124489E-02 0.540845E-03 -0.376272E-02
H 0.107660E-02 -0.547404E-03 0.809090E-03
O 0.658479E-02 -0.506601E-03 -0.634330E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 117.75 1.2113
2 16.13 0.0157
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4200 0.00004 0.0 251.6 -17.20290 -17.20290 -17.20170 -17.73646 0.0000 0.0000 -0.0132 *******
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4201 0.00005 0.0 270.0 -17.20291 -17.20291 -17.20163 -17.73649 0.0000 0.0000 -0.0133 *******
4202 0.00005 0.0 289.2 -17.20293 -17.20293 -17.20156 -17.73652 0.0000 0.0000 -0.0133 *******
4203 0.00006 0.0 309.3 -17.20295 -17.20295 -17.20148 -17.73655 0.0000 0.0000 -0.0133 *******
4204 0.00006 0.0 330.1 -17.20297 -17.20297 -17.20140 -17.73658 0.0000 0.0000 -0.0133 *******
4205 0.00007 0.0 351.9 -17.20298 -17.20298 -17.20131 -17.73662 0.0000 0.0000 -0.0134 *******
4206 0.00007 0.0 374.5 -17.20299 -17.20299 -17.20122 -17.73666 0.0000 0.0000 -0.0134 *******
4207 0.00008 0.0 397.9 -17.20301 -17.20301 -17.20112 -17.73670 0.0000 0.0000 -0.0134 *******
4208 0.00008 0.0 422.3 -17.20302 -17.20302 -17.20101 -17.73675 0.0000 0.0000 -0.0134 *******
4209 0.00009 0.0 447.5 -17.20303 -17.20303 -17.20090 -17.73679 0.0000 0.0000 -0.0135 *******
4210 0.00010 0.0 473.7 -17.20303 -17.20303 -17.20078 -17.73685 0.0000 0.0000 -0.0135 *******
4211 0.00010 0.0 500.7 -17.20304 -17.20304 -17.20066 -17.73690 0.0000 0.0000 -0.0135 *******
4212 0.00011 0.0 528.6 -17.20304 -17.20304 -17.20053 -17.73697 0.0000 0.0000 -0.0135 *******
4213 0.00012 0.0 557.4 -17.20304 -17.20304 -17.20039 -17.73703 0.0000 0.0000 -0.0135 *******
4214 0.00012 0.0 587.1 -17.20304 -17.20304 -17.20025 -17.73710 0.0000 0.0000 -0.0136 *******
4215 0.00013 0.0 617.7 -17.20303 -17.20303 -17.20010 -17.73718 0.0000 0.0000 -0.0136 *******
4216 0.00014 0.0 649.1 -17.20302 -17.20302 -17.19994 -17.73725 0.0000 0.0000 -0.0136 *******
4217 0.00015 0.0 681.5 -17.20301 -17.20301 -17.19977 -17.73734 0.0000 0.0000 -0.0136 *******
4218 0.00016 0.0 714.7 -17.20299 -17.20299 -17.19960 -17.73743 0.0000 0.0000 -0.0136 *******
4219 0.00016 0.0 748.7 -17.20298 -17.20298 -17.19942 -17.73752 0.0000 0.0000 -0.0136 *******
4220 0.00017 0.0 783.6 -17.20295 -17.20295 -17.19923 -17.73762 0.0000 0.0000 -0.0136 *******
4221 0.00018 0.0 819.3 -17.20292 -17.20292 -17.19903 -17.73772 0.0000 0.0000 -0.0136 *******
4222 0.00019 0.0 855.7 -17.20289 -17.20289 -17.19883 -17.73783 0.0000 0.0000 -0.0136 *******
4223 0.00020 0.0 893.0 -17.20286 -17.20286 -17.19862 -17.73795 0.0000 0.0000 -0.0136 *******
4224 0.00021 0.0 930.9 -17.20282 -17.20282 -17.19839 -17.73807 0.0000 0.0000 -0.0136 *******
4225 0.00022 0.0 969.5 -17.20277 -17.20277 -17.19817 -17.73820 0.0000 0.0000 -0.0136 *******
4226 0.00023 0.0 1008.8 -17.20272 -17.20272 -17.19793 -17.73833 0.0000 0.0000 -0.0136 *******
4227 0.00025 0.0 1048.7 -17.20266 -17.20266 -17.19768 -17.73847 0.0000 0.0000 -0.0135 *******
4228 0.00026 0.0 1089.2 -17.20260 -17.20260 -17.19743 -17.73862 0.0000 0.0000 -0.0135 *******
4229 0.00027 0.0 1130.2 -17.20254 -17.20254 -17.19717 -17.73878 0.0000 0.0000 -0.0135 *******
* Physical Quantities at step: 4230
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20246 Hartree a.u.
kinetic energy = 7.84313 Hartree a.u.
electrostatic energy = -22.94937 Hartree a.u.
esr = 0.12082 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41105 Hartree a.u.
n-l pseudopotential energy = 4.51572 Hartree a.u.
exchange-correlation energy = -4.20090 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.41 -12.38 -8.46 -6.51
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.983666E+00 0.619924E+00 0.107541E+01
H 0.388627E+00 -0.158128E+01 -0.847802E+00
O -0.394019E+00 -0.415937E+00 0.372731E+00
ATOMIC_VELOCITIES
H -0.105328E-02 0.629413E-03 0.133552E-02
H -0.135319E-02 -0.580488E-03 -0.428897E-03
O 0.151604E-03 -0.308221E-05 -0.571157E-04
Forces acting on atoms (au):
H 0.139593E-01 -0.107516E-01 -0.197678E-01
H 0.194076E-01 0.926166E-02 0.700027E-02
O -0.958729E-02 0.316581E-03 0.473211E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 545.53 1.1408
2 80.61 0.0145
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4230 0.00028 0.0 1171.7 -17.20246 -17.20246 -17.19690 -17.73894 0.0000 0.0000 -0.0135 *******
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4231 0.00029 0.0 1213.5 -17.20238 -17.20238 -17.19662 -17.73911 0.0000 0.0000 -0.0135 *******
4232 0.00030 0.0 1255.7 -17.20230 -17.20230 -17.19633 -17.73928 0.0000 0.0000 -0.0134 *******
4233 0.00032 0.0 1298.2 -17.20221 -17.20221 -17.19604 -17.73946 0.0000 0.0000 -0.0134 *******
4234 0.00033 0.0 1340.9 -17.20211 -17.20211 -17.19574 -17.73965 0.0000 0.0000 -0.0134 *******
4235 0.00034 0.0 1383.6 -17.20200 -17.20200 -17.19543 -17.73985 0.0000 0.0000 -0.0134 *******
4236 0.00036 0.0 1426.5 -17.20189 -17.20189 -17.19512 -17.74006 0.0000 0.0000 -0.0133 *******
4237 0.00037 0.0 1469.3 -17.20177 -17.20177 -17.19479 -17.74027 0.0000 0.0000 -0.0133 *******
4238 0.00038 0.0 1511.9 -17.20165 -17.20165 -17.19446 -17.74049 0.0000 0.0000 -0.0132 *******
4239 0.00040 0.0 1554.3 -17.20151 -17.20151 -17.19413 -17.74072 0.0000 0.0000 -0.0132 *******
4240 0.00041 0.0 1596.4 -17.20137 -17.20137 -17.19379 -17.74096 0.0000 0.0000 -0.0131 *******
4241 0.00042 0.0 1638.1 -17.20122 -17.20122 -17.19344 -17.74120 0.0000 0.0000 -0.0131 *******
4242 0.00044 0.0 1679.2 -17.20107 -17.20107 -17.19309 -17.74146 0.0000 0.0000 -0.0130 *******
4243 0.00045 0.0 1719.7 -17.20091 -17.20091 -17.19274 -17.74172 0.0000 0.0000 -0.0130 *******
4244 0.00046 0.0 1759.5 -17.20073 -17.20073 -17.19238 -17.74199 0.0000 0.0000 -0.0129 *******
4245 0.00048 0.0 1798.3 -17.20056 -17.20056 -17.19201 -17.74227 0.0000 0.0000 -0.0129 *******
4246 0.00049 0.0 1836.3 -17.20037 -17.20037 -17.19165 -17.74255 0.0000 0.0000 -0.0128 *******
4247 0.00050 0.0 1873.1 -17.20018 -17.20018 -17.19128 -17.74284 0.0000 0.0000 -0.0128 *******
4248 0.00052 0.0 1908.7 -17.19997 -17.19997 -17.19091 -17.74315 0.0000 0.0000 -0.0127 *******
4249 0.00053 0.0 1943.0 -17.19977 -17.19977 -17.19054 -17.74346 0.0000 0.0000 -0.0126 *******
4250 0.00054 0.0 1975.9 -17.19955 -17.19955 -17.19016 -17.74377 0.0000 0.0000 -0.0125 *******
4251 0.00055 0.0 2007.2 -17.19933 -17.19933 -17.18979 -17.74410 0.0000 0.0000 -0.0125 *******
4252 0.00057 0.0 2036.9 -17.19909 -17.19909 -17.18942 -17.74443 0.0000 0.0000 -0.0124 *******
4253 0.00058 0.0 2064.8 -17.19886 -17.19886 -17.18905 -17.74477 0.0000 0.0000 -0.0123 *******
4254 0.00059 0.0 2090.8 -17.19861 -17.19861 -17.18868 -17.74512 0.0000 0.0000 -0.0123 *******
4255 0.00060 0.0 2114.9 -17.19836 -17.19836 -17.18831 -17.74547 0.0000 0.0000 -0.0122 *******
4256 0.00061 0.0 2136.9 -17.19810 -17.19810 -17.18795 -17.74583 0.0000 0.0000 -0.0121 *******
4257 0.00062 0.0 2156.8 -17.19784 -17.19784 -17.18759 -17.74620 0.0000 0.0000 -0.0120 *******
4258 0.00063 0.0 2174.4 -17.19757 -17.19757 -17.18724 -17.74658 0.0000 0.0000 -0.0119 *******
4259 0.00064 0.0 2189.7 -17.19729 -17.19729 -17.18689 -17.74696 0.0000 0.0000 -0.0118 *******
* Physical Quantities at step: 4260
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19701 Hartree a.u.
kinetic energy = 7.83551 Hartree a.u.
electrostatic energy = -22.95943 Hartree a.u.
esr = 0.12102 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40180 Hartree a.u.
n-l pseudopotential energy = 4.52935 Hartree a.u.
exchange-correlation energy = -4.20065 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.22 -12.88 -7.88 -6.45
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.860532E+00 0.680149E+00 0.122081E+01
H 0.238065E+00 -0.163927E+01 -0.889385E+00
O -0.376777E+00 -0.416078E+00 0.366191E+00
ATOMIC_VELOCITIES
H -0.163727E-02 0.607873E-03 0.180421E-02
H -0.189358E-02 -0.633799E-03 -0.439446E-03
O 0.222439E-03 0.163330E-05 -0.859780E-04
Forces acting on atoms (au):
H 0.295392E-01 -0.204197E-01 -0.368866E-01
H 0.394817E-01 0.174831E-01 0.123635E-01
O -0.353569E-01 0.191575E-02 0.135241E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1014.03 1.0697
2 174.61 0.0131
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4260 0.00065 0.0 2202.7 -17.19701 -17.19701 -17.18655 -17.74735 0.0000 0.0000 -0.0118 *******
writing restart file: .//cp_91.save
restart file written in 0.776 sec.
4261 0.00066 0.0 2213.1 -17.19672 -17.19672 -17.18621 -17.74774 0.0000 0.0000 -0.0117 *******
4262 0.00067 0.0 2221.1 -17.19643 -17.19643 -17.18588 -17.74813 0.0000 0.0000 -0.0116 *******
4263 0.00068 0.0 2226.6 -17.19613 -17.19613 -17.18556 -17.74854 0.0000 0.0000 -0.0115 *******
4264 0.00068 0.0 2229.4 -17.19583 -17.19583 -17.18524 -17.74894 0.0000 0.0000 -0.0114 *******
4265 0.00069 0.0 2229.7 -17.19553 -17.19553 -17.18494 -17.74935 0.0000 0.0000 -0.0113 *******
4266 0.00070 0.0 2227.3 -17.19522 -17.19522 -17.18464 -17.74977 0.0000 0.0000 -0.0113 *******
4267 0.00070 0.0 2222.3 -17.19491 -17.19491 -17.18435 -17.75019 0.0000 0.0000 -0.0112 *******
4268 0.00071 0.0 2214.7 -17.19460 -17.19460 -17.18408 -17.75061 0.0000 0.0000 -0.0111 *******
4269 0.00071 0.0 2204.4 -17.19428 -17.19428 -17.18381 -17.75103 0.0000 0.0000 -0.0110 *******
4270 0.00071 0.0 2191.6 -17.19396 -17.19396 -17.18355 -17.75146 0.0000 0.0000 -0.0109 *******
4271 0.00071 0.0 2176.3 -17.19364 -17.19364 -17.18330 -17.75189 0.0000 0.0000 -0.0108 *******
4272 0.00072 0.0 2158.4 -17.19332 -17.19332 -17.18307 -17.75231 0.0000 0.0000 -0.0107 *******
4273 0.00072 0.0 2138.1 -17.19300 -17.19300 -17.18284 -17.75274 0.0000 0.0000 -0.0107 *******
4274 0.00072 0.0 2115.5 -17.19268 -17.19268 -17.18263 -17.75317 0.0000 0.0000 -0.0106 *******
4275 0.00072 0.0 2090.5 -17.19235 -17.19235 -17.18242 -17.75360 0.0000 0.0000 -0.0105 *******
4276 0.00071 0.0 2063.3 -17.19203 -17.19203 -17.18223 -17.75403 0.0000 0.0000 -0.0104 *******
4277 0.00071 0.0 2034.0 -17.19171 -17.19171 -17.18205 -17.75446 0.0000 0.0000 -0.0104 *******
4278 0.00071 0.0 2002.7 -17.19139 -17.19139 -17.18188 -17.75489 0.0000 0.0000 -0.0103 *******
4279 0.00070 0.0 1969.4 -17.19108 -17.19108 -17.18172 -17.75531 0.0000 0.0000 -0.0102 *******
4280 0.00070 0.0 1934.3 -17.19076 -17.19076 -17.18157 -17.75574 0.0000 0.0000 -0.0101 *******
4281 0.00069 0.0 1897.6 -17.19045 -17.19045 -17.18144 -17.75616 0.0000 0.0000 -0.0101 *******
4282 0.00069 0.0 1859.2 -17.19014 -17.19014 -17.18131 -17.75657 0.0000 0.0000 -0.0100 *******
4283 0.00068 0.0 1819.4 -17.18983 -17.18983 -17.18119 -17.75699 0.0000 0.0000 -0.0100 *******
4284 0.00067 0.0 1778.3 -17.18953 -17.18953 -17.18108 -17.75739 0.0000 0.0000 -0.0099 *******
4285 0.00067 0.0 1735.9 -17.18923 -17.18923 -17.18099 -17.75780 0.0000 0.0000 -0.0098 *******
4286 0.00066 0.0 1692.5 -17.18894 -17.18894 -17.18090 -17.75820 0.0000 0.0000 -0.0098 *******
4287 0.00065 0.0 1648.2 -17.18865 -17.18865 -17.18082 -17.75859 0.0000 0.0000 -0.0097 *******
4288 0.00064 0.0 1603.1 -17.18836 -17.18836 -17.18075 -17.75898 0.0000 0.0000 -0.0097 *******
4289 0.00063 0.0 1557.3 -17.18808 -17.18808 -17.18069 -17.75936 0.0000 0.0000 -0.0096 *******
* Physical Quantities at step: 4290
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18781 Hartree a.u.
kinetic energy = 7.83134 Hartree a.u.
electrostatic energy = -22.96786 Hartree a.u.
esr = 0.12472 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.39888 Hartree a.u.
n-l pseudopotential energy = 4.54886 Hartree a.u.
exchange-correlation energy = -4.20126 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.12 -13.37 -7.37 -6.43
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.708745E+00 0.709173E+00 0.137618E+01
H 0.774800E-01 -0.168147E+01 -0.916479E+00
O -0.357098E+00 -0.415248E+00 0.358110E+00
ATOMIC_VELOCITIES
H -0.157946E-02 -0.481891E-04 0.152125E-02
H -0.148333E-02 -0.255924E-03 -0.126394E-03
O 0.192952E-03 0.191587E-04 -0.878741E-04
Forces acting on atoms (au):
H 0.401285E-01 -0.165259E-01 -0.395967E-01
H 0.470309E-01 0.140165E-01 0.943996E-02
O -0.631292E-01 0.291715E-02 0.203784E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 685.93 1.0562
2 139.13 0.0126
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4290 0.00062 0.0 1511.0 -17.18781 -17.18781 -17.18063 -17.75974 0.0000 0.0000 -0.0096 *******
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restart file written in 0.795 sec.
4291 0.00061 0.0 1464.3 -17.18754 -17.18754 -17.18059 -17.76011 0.0000 0.0000 -0.0095 *******
4292 0.00059 0.0 1417.3 -17.18728 -17.18728 -17.18055 -17.76048 0.0000 0.0000 -0.0095 *******
4293 0.00058 0.0 1370.2 -17.18702 -17.18702 -17.18051 -17.76083 0.0000 0.0000 -0.0095 *******
4294 0.00057 0.0 1323.1 -17.18677 -17.18677 -17.18049 -17.76118 0.0000 0.0000 -0.0094 *******
4295 0.00056 0.0 1276.0 -17.18653 -17.18653 -17.18047 -17.76152 0.0000 0.0000 -0.0094 *******
4296 0.00054 0.0 1229.2 -17.18629 -17.18629 -17.18045 -17.76186 0.0000 0.0000 -0.0094 *******
4297 0.00053 0.0 1182.8 -17.18606 -17.18606 -17.18045 -17.76218 0.0000 0.0000 -0.0094 *******
4298 0.00052 0.0 1136.8 -17.18584 -17.18584 -17.18044 -17.76250 0.0000 0.0000 -0.0093 *******
4299 0.00050 0.0 1091.4 -17.18563 -17.18563 -17.18044 -17.76281 0.0000 0.0000 -0.0093 *******
4300 0.00049 0.0 1046.7 -17.18542 -17.18542 -17.18045 -17.76311 0.0000 0.0000 -0.0093 *******
4301 0.00048 0.0 1002.8 -17.18522 -17.18522 -17.18045 -17.76341 0.0000 0.0000 -0.0093 *******
4302 0.00046 0.0 959.7 -17.18503 -17.18503 -17.18047 -17.76369 0.0000 0.0000 -0.0093 *******
4303 0.00045 0.0 917.7 -17.18484 -17.18484 -17.18048 -17.76397 0.0000 0.0000 -0.0093 *******
4304 0.00043 0.0 876.7 -17.18466 -17.18466 -17.18050 -17.76424 0.0000 0.0000 -0.0093 *******
4305 0.00042 0.0 836.8 -17.18450 -17.18450 -17.18052 -17.76450 0.0000 0.0000 -0.0093 *******
4306 0.00041 0.0 798.3 -17.18433 -17.18433 -17.18054 -17.76475 0.0000 0.0000 -0.0093 *******
4307 0.00039 0.0 761.0 -17.18418 -17.18418 -17.18057 -17.76500 0.0000 0.0000 -0.0093 *******
4308 0.00038 0.0 725.2 -17.18404 -17.18404 -17.18059 -17.76523 0.0000 0.0000 -0.0093 *******
4309 0.00037 0.0 691.0 -17.18390 -17.18390 -17.18062 -17.76546 0.0000 0.0000 -0.0093 *******
4310 0.00035 0.0 658.2 -17.18377 -17.18377 -17.18065 -17.76568 0.0000 0.0000 -0.0093 *******
4311 0.00034 0.0 627.2 -17.18366 -17.18366 -17.18068 -17.76589 0.0000 0.0000 -0.0093 *******
4312 0.00033 0.0 597.9 -17.18355 -17.18355 -17.18071 -17.76609 0.0000 0.0000 -0.0093 *******
4313 0.00031 0.0 570.4 -17.18344 -17.18344 -17.18073 -17.76629 0.0000 0.0000 -0.0093 *******
4314 0.00030 0.0 544.9 -17.18335 -17.18335 -17.18076 -17.76648 0.0000 0.0000 -0.0093 *******
4315 0.00029 0.0 521.3 -17.18327 -17.18327 -17.18079 -17.76666 0.0000 0.0000 -0.0093 *******
4316 0.00028 0.0 499.7 -17.18319 -17.18319 -17.18082 -17.76683 0.0000 0.0000 -0.0094 *******
4317 0.00027 0.0 480.3 -17.18312 -17.18312 -17.18084 -17.76700 0.0000 0.0000 -0.0094 *******
4318 0.00026 0.0 463.1 -17.18306 -17.18306 -17.18087 -17.76716 0.0000 0.0000 -0.0094 *******
4319 0.00025 0.0 448.2 -17.18302 -17.18302 -17.18089 -17.76731 0.0000 0.0000 -0.0094 *******
* Physical Quantities at step: 4320
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18297 Hartree a.u.
kinetic energy = 7.84665 Hartree a.u.
electrostatic energy = -22.97191 Hartree a.u.
esr = 0.13581 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41938 Hartree a.u.
n-l pseudopotential energy = 4.57032 Hartree a.u.
exchange-correlation energy = -4.20864 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.19 -13.69 -7.17 -6.46
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.603978E+00 0.666479E+00 0.148536E+01
H -0.122339E-02 -0.168695E+01 -0.912809E+00
O -0.345539E+00 -0.412213E+00 0.351000E+00
ATOMIC_VELOCITIES
H -0.612709E-03 -0.886786E-03 0.934739E-03
H -0.155706E-03 0.779653E-04 0.175246E-03
O 0.484091E-04 0.509546E-04 -0.699275E-04
Forces acting on atoms (au):
H 0.385473E-01 -0.568261E-03 -0.257259E-01
H 0.362575E-01 0.176211E-02 0.540018E-03
O -0.697966E-01 0.214969E-02 0.164938E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 202.75 1.0954
2 30.18 0.0134
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4320 0.00024 0.0 435.7 -17.18297 -17.18297 -17.18090 -17.76746 0.0000 0.0000 -0.0094 *******
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restart file written in 0.813 sec.
4321 0.00023 0.0 425.6 -17.18294 -17.18294 -17.18092 -17.76760 0.0000 0.0000 -0.0095 *******
4322 0.00022 0.0 418.0 -17.18292 -17.18292 -17.18094 -17.76774 0.0000 0.0000 -0.0095 *******
4323 0.00021 0.0 413.1 -17.18291 -17.18291 -17.18095 -17.76787 0.0000 0.0000 -0.0095 *******
4324 0.00020 0.0 410.9 -17.18290 -17.18290 -17.18095 -17.76800 0.0000 0.0000 -0.0095 *******
4325 0.00020 0.0 411.5 -17.18291 -17.18291 -17.18096 -17.76812 0.0000 0.0000 -0.0096 *******
4326 0.00019 0.0 415.1 -17.18292 -17.18292 -17.18095 -17.76824 0.0000 0.0000 -0.0096 *******
4327 0.00018 0.0 421.6 -17.18295 -17.18295 -17.18095 -17.76835 0.0000 0.0000 -0.0096 *******
4328 0.00018 0.0 431.2 -17.18298 -17.18298 -17.18093 -17.76846 0.0000 0.0000 -0.0096 *******
4329 0.00017 0.0 444.0 -17.18303 -17.18303 -17.18092 -17.76857 0.0000 0.0000 -0.0096 *******
4330 0.00017 0.0 460.1 -17.18308 -17.18308 -17.18089 -17.76867 0.0000 0.0000 -0.0097 *******
4331 0.00017 0.0 479.6 -17.18314 -17.18314 -17.18086 -17.76877 0.0000 0.0000 -0.0097 *******
4332 0.00017 0.0 502.6 -17.18321 -17.18321 -17.18083 -17.76887 0.0000 0.0000 -0.0097 *******
4333 0.00016 0.0 529.2 -17.18329 -17.18329 -17.18078 -17.76897 0.0000 0.0000 -0.0097 *******
4334 0.00016 0.0 559.6 -17.18339 -17.18339 -17.18073 -17.76907 0.0000 0.0000 -0.0097 *******
4335 0.00016 0.0 593.7 -17.18349 -17.18349 -17.18067 -17.76917 0.0000 0.0000 -0.0097 *******
4336 0.00017 0.0 631.8 -17.18360 -17.18360 -17.18060 -17.76927 0.0000 0.0000 -0.0098 *******
4337 0.00017 0.0 673.9 -17.18372 -17.18372 -17.18052 -17.76937 0.0000 0.0000 -0.0098 *******
4338 0.00017 0.0 720.1 -17.18385 -17.18385 -17.18043 -17.76947 0.0000 0.0000 -0.0098 *******
4339 0.00018 0.0 770.5 -17.18399 -17.18399 -17.18033 -17.76957 0.0000 0.0000 -0.0098 *******
4340 0.00018 0.0 825.2 -17.18413 -17.18413 -17.18021 -17.76967 0.0000 0.0000 -0.0098 *******
4341 0.00019 0.0 884.2 -17.18429 -17.18429 -17.18009 -17.76978 0.0000 0.0000 -0.0098 *******
4342 0.00020 0.0 947.7 -17.18446 -17.18446 -17.17996 -17.76990 0.0000 0.0000 -0.0098 *******
4343 0.00021 0.0 1015.6 -17.18464 -17.18464 -17.17981 -17.77001 0.0000 0.0000 -0.0098 *******
4344 0.00022 0.0 1088.1 -17.18482 -17.18482 -17.17965 -17.77014 0.0000 0.0000 -0.0097 *******
4345 0.00023 0.0 1165.2 -17.18502 -17.18502 -17.17948 -17.77027 0.0000 0.0000 -0.0097 *******
4346 0.00024 0.0 1246.8 -17.18522 -17.18522 -17.17930 -17.77040 0.0000 0.0000 -0.0097 *******
4347 0.00026 0.0 1333.0 -17.18543 -17.18543 -17.17910 -17.77055 0.0000 0.0000 -0.0097 *******
4348 0.00027 0.0 1423.7 -17.18565 -17.18565 -17.17889 -17.77070 0.0000 0.0000 -0.0096 *******
4349 0.00029 0.0 1518.9 -17.18588 -17.18588 -17.17867 -17.77086 0.0000 0.0000 -0.0096 *******
* Physical Quantities at step: 4350
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18612 Hartree a.u.
kinetic energy = 7.86486 Hartree a.u.
electrostatic energy = -22.97556 Hartree a.u.
esr = 0.14028 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.43388 Hartree a.u.
n-l pseudopotential energy = 4.57383 Hartree a.u.
exchange-correlation energy = -4.21536 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.22 -13.56 -7.29 -6.43
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.619149E+00 0.549878E+00 0.155479E+01
H 0.660787E-01 -0.167829E+01 -0.888596E+00
O -0.350735E+00 -0.405413E+00 0.345101E+00
ATOMIC_VELOCITIES
H 0.103002E-02 -0.174223E-02 0.635893E-03
H 0.172953E-02 0.861157E-04 0.387250E-03
O -0.173848E-03 0.104333E-03 -0.644566E-04
Forces acting on atoms (au):
H 0.178428E-01 0.106113E-01 -0.178302E-01
H 0.109519E-01 -0.116416E-02 -0.427823E-04
O -0.429940E-01 0.157516E-03 0.953029E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 739.73 1.1930
2 138.96 0.0158
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4350 0.00031 0.0 1618.4 -17.18612 -17.18612 -17.17843 -17.77103 0.0000 0.0000 -0.0095 *******
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restart file written in 0.819 sec.
4351 0.00033 0.0 1722.3 -17.18636 -17.18636 -17.17818 -17.77122 0.0000 0.0000 -0.0095 *******
4352 0.00035 0.0 1830.2 -17.18661 -17.18661 -17.17792 -17.77142 0.0000 0.0000 -0.0094 *******
4353 0.00037 0.0 1942.2 -17.18687 -17.18687 -17.17765 -17.77163 0.0000 0.0000 -0.0094 *******
4354 0.00040 0.0 2057.8 -17.18714 -17.18714 -17.17736 -17.77185 0.0000 0.0000 -0.0093 *******
4355 0.00042 0.0 2177.0 -17.18741 -17.18741 -17.17707 -17.77209 0.0000 0.0000 -0.0092 *******
4356 0.00045 0.0 2299.3 -17.18769 -17.18769 -17.17676 -17.77234 0.0000 0.0000 -0.0091 *******
4357 0.00048 0.0 2424.6 -17.18797 -17.18797 -17.17645 -17.77261 0.0000 0.0000 -0.0090 *******
4358 0.00051 0.0 2552.2 -17.18826 -17.18826 -17.17613 -17.77290 0.0000 0.0000 -0.0089 *******
4359 0.00054 0.0 2682.0 -17.18855 -17.18855 -17.17581 -17.77320 0.0000 0.0000 -0.0088 *******
4360 0.00058 0.0 2813.3 -17.18884 -17.18884 -17.17548 -17.77353 0.0000 0.0000 -0.0087 *******
4361 0.00061 0.0 2945.7 -17.18914 -17.18914 -17.17515 -17.77387 0.0000 0.0000 -0.0086 *******
4362 0.00065 0.0 3078.6 -17.18944 -17.18944 -17.17482 -17.77424 0.0000 0.0000 -0.0085 *******
4363 0.00068 0.0 3211.4 -17.18975 -17.18975 -17.17449 -17.77463 0.0000 0.0000 -0.0083 *******
4364 0.00072 0.0 3343.4 -17.19005 -17.19005 -17.17417 -17.77504 0.0000 0.0000 -0.0082 *******
4365 0.00076 0.0 3474.1 -17.19036 -17.19036 -17.17386 -17.77547 0.0000 0.0000 -0.0080 *******
4366 0.00080 0.0 3602.6 -17.19067 -17.19067 -17.17356 -17.77593 0.0000 0.0000 -0.0078 *******
4367 0.00084 0.0 3728.3 -17.19098 -17.19098 -17.17327 -17.77641 0.0000 0.0000 -0.0077 *******
4368 0.00088 0.0 3850.4 -17.19128 -17.19128 -17.17299 -17.77691 0.0000 0.0000 -0.0075 *******
4369 0.00093 0.0 3968.1 -17.19159 -17.19159 -17.17274 -17.77744 0.0000 0.0000 -0.0073 *******
4370 0.00097 0.0 4080.7 -17.19189 -17.19189 -17.17251 -17.77800 0.0000 0.0000 -0.0071 *******
4371 0.00101 0.0 4187.5 -17.19220 -17.19220 -17.17231 -17.77858 0.0000 0.0000 -0.0069 *******
4372 0.00105 0.0 4287.6 -17.19250 -17.19250 -17.17213 -17.77919 0.0000 0.0000 -0.0067 *******
4373 0.00109 0.0 4380.4 -17.19280 -17.19280 -17.17199 -17.77982 0.0000 0.0000 -0.0065 *******
4374 0.00114 0.0 4465.1 -17.19309 -17.19309 -17.17188 -17.78047 0.0000 0.0000 -0.0063 *******
4375 0.00118 0.0 4541.2 -17.19338 -17.19338 -17.17181 -17.78115 0.0000 0.0000 -0.0061 *******
4376 0.00122 0.0 4608.0 -17.19367 -17.19367 -17.17178 -17.78186 0.0000 0.0000 -0.0058 *******
4377 0.00125 0.0 4665.0 -17.19396 -17.19396 -17.17180 -17.78259 0.0000 0.0000 -0.0056 *******
4378 0.00129 0.0 4711.8 -17.19424 -17.19424 -17.17186 -17.78334 0.0000 0.0000 -0.0054 *******
4379 0.00133 0.0 4747.9 -17.19451 -17.19451 -17.17196 -17.78412 0.0000 0.0000 -0.0051 *******
* Physical Quantities at step: 4380
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19478 Hartree a.u.
kinetic energy = 7.84762 Hartree a.u.
electrostatic energy = -22.96964 Hartree a.u.
esr = 0.12346 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40618 Hartree a.u.
n-l pseudopotential energy = 4.53858 Hartree a.u.
exchange-correlation energy = -4.20516 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.18 -12.73 -7.86 -6.38
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.777843E+00 0.348892E+00 0.158789E+01
H 0.300341E+00 -0.166389E+01 -0.829216E+00
O -0.375491E+00 -0.393658E+00 0.339274E+00
ATOMIC_VELOCITIES
H 0.218076E-02 -0.260644E-02 -0.290650E-04
H 0.313953E-02 0.326441E-03 0.997829E-03
O -0.335171E-03 0.143637E-03 -0.610308E-04
Forces acting on atoms (au):
H -0.227197E-01 0.190808E-01 -0.203898E-01
H -0.290185E-01 0.793892E-02 0.438332E-02
O 0.174655E-01 -0.113738E-01 0.820643E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2176.73 1.4454
2 419.67 0.0209
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4380 0.00136 0.0 4773.1 -17.19478 -17.19478 -17.17211 -17.78492 0.0000 0.0000 -0.0049 *******
writing restart file: .//cp_91.save
restart file written in 0.952 sec.
4381 0.00139 0.0 4787.2 -17.19505 -17.19505 -17.17231 -17.78573 0.0000 0.0000 -0.0047 *******
4382 0.00142 0.0 4790.1 -17.19531 -17.19531 -17.17255 -17.78657 0.0000 0.0000 -0.0044 *******
4383 0.00145 0.0 4781.7 -17.19556 -17.19556 -17.17285 -17.78742 0.0000 0.0000 -0.0042 *******
4384 0.00147 0.0 4762.1 -17.19581 -17.19581 -17.17319 -17.78829 0.0000 0.0000 -0.0039 *******
4385 0.00149 0.0 4731.5 -17.19605 -17.19605 -17.17358 -17.78918 0.0000 0.0000 -0.0037 *******
4386 0.00151 0.0 4690.1 -17.19629 -17.19629 -17.17401 -17.79008 0.0000 0.0000 -0.0035 *******
4387 0.00153 0.0 4638.4 -17.19652 -17.19652 -17.17449 -17.79098 0.0000 0.0000 -0.0032 *******
4388 0.00154 0.0 4576.6 -17.19675 -17.19675 -17.17501 -17.79190 0.0000 0.0000 -0.0030 *******
4389 0.00155 0.0 4505.4 -17.19697 -17.19697 -17.17557 -17.79283 0.0000 0.0000 -0.0028 *******
4390 0.00155 0.0 4425.2 -17.19719 -17.19719 -17.17617 -17.79376 0.0000 0.0000 -0.0026 *******
4391 0.00156 0.0 4336.8 -17.19739 -17.19739 -17.17679 -17.79469 0.0000 0.0000 -0.0024 *******
4392 0.00155 0.0 4240.7 -17.19760 -17.19760 -17.17745 -17.79563 0.0000 0.0000 -0.0021 *******
4393 0.00155 0.0 4137.7 -17.19779 -17.19779 -17.17814 -17.79656 0.0000 0.0000 -0.0019 *******
4394 0.00154 0.0 4028.4 -17.19798 -17.19798 -17.17885 -17.79749 0.0000 0.0000 -0.0017 *******
4395 0.00153 0.0 3913.7 -17.19817 -17.19817 -17.17958 -17.79842 0.0000 0.0000 -0.0016 *******
4396 0.00152 0.0 3794.3 -17.19835 -17.19835 -17.18032 -17.79934 0.0000 0.0000 -0.0014 *******
4397 0.00150 0.0 3671.0 -17.19852 -17.19852 -17.18108 -17.80025 0.0000 0.0000 -0.0012 *******
4398 0.00148 0.0 3544.4 -17.19868 -17.19868 -17.18185 -17.80115 0.0000 0.0000 -0.0010 *******
4399 0.00145 0.0 3415.3 -17.19884 -17.19884 -17.18262 -17.80204 0.0000 0.0000 -0.0009 *******
4400 0.00143 0.0 3284.4 -17.19899 -17.19899 -17.18339 -17.80291 0.0000 0.0000 -0.0007 *******
4401 0.00140 0.0 3152.3 -17.19914 -17.19914 -17.18416 -17.80377 0.0000 0.0000 -0.0006 *******
4402 0.00137 0.0 3019.8 -17.19928 -17.19928 -17.18493 -17.80461 0.0000 0.0000 -0.0004 *******
4403 0.00134 0.0 2887.3 -17.19941 -17.19941 -17.18569 -17.80544 0.0000 0.0000 -0.0003 *******
4404 0.00130 0.0 2755.5 -17.19953 -17.19953 -17.18644 -17.80624 0.0000 0.0000 -0.0002 *******
4405 0.00127 0.0 2624.8 -17.19965 -17.19965 -17.18718 -17.80702 0.0000 0.0000 -0.0001 *******
4406 0.00123 0.0 2495.7 -17.19976 -17.19976 -17.18790 -17.80778 0.0000 0.0000 0.0000 *******
4407 0.00119 0.0 2368.6 -17.19986 -17.19986 -17.18861 -17.80852 0.0000 0.0000 0.0001 *******
4408 0.00115 0.0 2243.9 -17.19995 -17.19995 -17.18930 -17.80924 0.0000 0.0000 0.0002 *******
4409 0.00111 0.0 2121.9 -17.20004 -17.20004 -17.18997 -17.80993 0.0000 0.0000 0.0003 *******
* Physical Quantities at step: 4410
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20013 Hartree a.u.
kinetic energy = 7.82564 Hartree a.u.
electrostatic energy = -22.94426 Hartree a.u.
esr = 0.11350 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.39323 Hartree a.u.
n-l pseudopotential energy = 4.50444 Hartree a.u.
exchange-correlation energy = -4.19271 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.44 -11.96 -8.74 -6.51
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.934694E+00 0.135731E+00 0.154927E+01
H 0.537864E+00 -0.161633E+01 -0.724830E+00
O -0.400336E+00 -0.383225E+00 0.335131E+00
ATOMIC_VELOCITIES
H 0.106734E-02 -0.183025E-02 -0.647068E-03
H 0.179263E-02 0.626284E-03 0.110571E-02
O -0.180174E-03 0.758484E-04 -0.288937E-04
Forces acting on atoms (au):
H -0.311532E-01 0.292943E-01 -0.500021E-03
H -0.408786E-01 -0.380579E-03 -0.104916E-01
O 0.315514E-01 -0.133765E-01 0.427867E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 941.53 1.7791
2 119.89 0.0270
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4410 0.00107 0.0 2002.9 -17.20013 -17.20013 -17.19061 -17.81060 0.0000 0.0000 0.0004 *******
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restart file written in 0.773 sec.
4411 0.00103 0.0 1887.2 -17.20020 -17.20020 -17.19124 -17.81124 0.0000 0.0000 0.0005 *******
4412 0.00099 0.0 1774.9 -17.20027 -17.20027 -17.19184 -17.81186 0.0000 0.0000 0.0005 *******
4413 0.00095 0.0 1666.1 -17.20033 -17.20033 -17.19242 -17.81245 0.0000 0.0000 0.0006 *******
4414 0.00091 0.0 1561.1 -17.20039 -17.20039 -17.19298 -17.81302 0.0000 0.0000 0.0006 *******
4415 0.00087 0.0 1460.0 -17.20044 -17.20044 -17.19351 -17.81357 0.0000 0.0000 0.0007 *******
4416 0.00083 0.0 1362.7 -17.20049 -17.20049 -17.19401 -17.81408 0.0000 0.0000 0.0007 *******
4417 0.00079 0.0 1269.4 -17.20053 -17.20053 -17.19450 -17.81458 0.0000 0.0000 0.0007 *******
4418 0.00075 0.0 1180.0 -17.20056 -17.20056 -17.19495 -17.81505 0.0000 0.0000 0.0008 *******
4419 0.00071 0.0 1094.7 -17.20059 -17.20059 -17.19539 -17.81550 0.0000 0.0000 0.0008 *******
4420 0.00067 0.0 1013.3 -17.20061 -17.20061 -17.19580 -17.81592 0.0000 0.0000 0.0008 *******
4421 0.00063 0.0 935.8 -17.20063 -17.20063 -17.19619 -17.81633 0.0000 0.0000 0.0008 *******
4422 0.00060 0.0 862.2 -17.20065 -17.20065 -17.19655 -17.81671 0.0000 0.0000 0.0008 *******
4423 0.00056 0.0 792.4 -17.20066 -17.20066 -17.19689 -17.81706 0.0000 0.0000 0.0008 *******
4424 0.00053 0.0 726.3 -17.20066 -17.20066 -17.19721 -17.81740 0.0000 0.0000 0.0008 *******
4425 0.00050 0.0 664.0 -17.20067 -17.20067 -17.19752 -17.81772 0.0000 0.0000 0.0008 *******
4426 0.00047 0.0 605.2 -17.20067 -17.20067 -17.19780 -17.81802 0.0000 0.0000 0.0008 *******
4427 0.00044 0.0 549.9 -17.20067 -17.20067 -17.19806 -17.81829 0.0000 0.0000 0.0008 *******
4428 0.00041 0.0 498.0 -17.20067 -17.20067 -17.19830 -17.81855 0.0000 0.0000 0.0008 *******
4429 0.00038 0.0 449.4 -17.20066 -17.20066 -17.19853 -17.81880 0.0000 0.0000 0.0007 *******
4430 0.00035 0.0 404.0 -17.20065 -17.20065 -17.19873 -17.81902 0.0000 0.0000 0.0007 *******
4431 0.00033 0.0 361.7 -17.20065 -17.20065 -17.19893 -17.81923 0.0000 0.0000 0.0007 *******
4432 0.00030 0.0 322.4 -17.20064 -17.20064 -17.19911 -17.81943 0.0000 0.0000 0.0007 *******
4433 0.00028 0.0 285.9 -17.20063 -17.20063 -17.19927 -17.81961 0.0000 0.0000 0.0006 *******
4434 0.00026 0.0 252.3 -17.20061 -17.20061 -17.19942 -17.81978 0.0000 0.0000 0.0006 *******
4435 0.00024 0.0 221.3 -17.20060 -17.20060 -17.19955 -17.81993 0.0000 0.0000 0.0006 *******
4436 0.00022 0.0 192.9 -17.20059 -17.20059 -17.19968 -17.82007 0.0000 0.0000 0.0005 *******
4437 0.00020 0.0 166.9 -17.20058 -17.20058 -17.19979 -17.82020 0.0000 0.0000 0.0005 *******
4438 0.00018 0.0 143.2 -17.20057 -17.20057 -17.19989 -17.82032 0.0000 0.0000 0.0005 *******
4439 0.00016 0.0 121.9 -17.20056 -17.20056 -17.19999 -17.82042 0.0000 0.0000 0.0004 *******
* Physical Quantities at step: 4440
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20056 Hartree a.u.
kinetic energy = 7.84421 Hartree a.u.
electrostatic energy = -22.93363 Hartree a.u.
esr = 0.12025 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41525 Hartree a.u.
n-l pseudopotential energy = 4.50182 Hartree a.u.
exchange-correlation energy = -4.19771 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.71 -11.73 -9.15 -6.61
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.979768E+00 0.353074E-01 0.150709E+01
H 0.624659E+00 -0.157375E+01 -0.659409E+00
O -0.408643E+00 -0.379581E+00 0.333667E+00
ATOMIC_VELOCITIES
H 0.102187E-03 -0.470144E-03 -0.182292E-03
H 0.317756E-03 0.249317E-03 0.296322E-03
O -0.264559E-04 0.139118E-04 -0.718373E-05
Forces acting on atoms (au):
H -0.113056E-01 0.223240E-01 0.132837E-01
H -0.199924E-01 -0.967608E-02 -0.174929E-01
O 0.128062E-01 -0.523718E-02 0.112828E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 49.87 1.9260
2 2.90 0.0294
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4440 0.00015 0.0 102.6 -17.20056 -17.20056 -17.20007 -17.82052 0.0000 0.0000 0.0004 *******
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restart file written in 0.773 sec.
4441 0.00013 0.0 85.4 -17.20055 -17.20055 -17.20014 -17.82061 0.0000 0.0000 0.0003 *******
4442 0.00012 0.0 70.2 -17.20054 -17.20054 -17.20021 -17.82069 0.0000 0.0000 0.0003 *******
4443 0.00011 0.0 56.8 -17.20054 -17.20054 -17.20027 -17.82076 0.0000 0.0000 0.0003 *******
4444 0.00010 0.0 45.1 -17.20054 -17.20054 -17.20032 -17.82083 0.0000 0.0000 0.0002 *******
4445 0.00008 0.0 35.1 -17.20054 -17.20054 -17.20037 -17.82088 0.0000 0.0000 0.0002 *******
4446 0.00007 0.0 26.7 -17.20054 -17.20054 -17.20041 -17.82093 0.0000 0.0000 0.0001 *******
4447 0.00007 0.0 19.8 -17.20054 -17.20054 -17.20044 -17.82098 0.0000 0.0000 0.0001 *******
4448 0.00006 0.0 14.2 -17.20054 -17.20054 -17.20048 -17.82102 0.0000 0.0000 0.0000 *******
4449 0.00005 0.0 9.9 -17.20055 -17.20055 -17.20050 -17.82105 0.0000 0.0000 0.0000 *******
4450 0.00004 0.0 6.9 -17.20056 -17.20056 -17.20052 -17.82108 0.0000 0.0000 -0.0001 *******
4451 0.00004 0.0 5.0 -17.20057 -17.20057 -17.20054 -17.82111 0.0000 0.0000 -0.0001 *******
4452 0.00003 0.0 4.1 -17.20058 -17.20058 -17.20056 -17.82113 0.0000 0.0000 -0.0002 *******
4453 0.00003 0.0 4.2 -17.20059 -17.20059 -17.20057 -17.82115 0.0000 0.0000 -0.0002 *******
4454 0.00002 0.0 5.2 -17.20061 -17.20061 -17.20058 -17.82116 0.0000 0.0000 -0.0003 *******
4455 0.00002 0.0 7.1 -17.20063 -17.20063 -17.20059 -17.82117 0.0000 0.0000 -0.0003 *******
4456 0.00001 0.0 9.7 -17.20065 -17.20065 -17.20060 -17.82118 0.0000 0.0000 -0.0004 *******
4457 0.00001 0.0 13.0 -17.20067 -17.20067 -17.20061 -17.82119 0.0000 0.0000 -0.0004 *******
4458 0.00001 0.0 16.9 -17.20069 -17.20069 -17.20061 -17.82120 0.0000 0.0000 -0.0005 *******
4459 0.00001 0.0 21.4 -17.20072 -17.20072 -17.20061 -17.82121 0.0000 0.0000 -0.0005 *******
4460 0.00001 0.0 26.4 -17.20074 -17.20074 -17.20062 -17.82121 0.0000 0.0000 -0.0005 *******
4461 0.00001 0.0 31.8 -17.20077 -17.20077 -17.20062 -17.82121 0.0000 0.0000 -0.0006 *******
4462 0.00001 0.0 37.7 -17.20080 -17.20080 -17.20062 -17.82122 0.0000 0.0000 -0.0006 *******
4463 0.00001 0.0 43.9 -17.20083 -17.20083 -17.20063 -17.82122 0.0000 0.0000 -0.0007 *******
4464 0.00001 0.0 50.3 -17.20087 -17.20087 -17.20063 -17.82122 0.0000 0.0000 -0.0007 *******
4465 0.00001 0.0 57.0 -17.20090 -17.20090 -17.20063 -17.82123 0.0000 0.0000 -0.0008 *******
4466 0.00001 0.0 64.0 -17.20094 -17.20094 -17.20063 -17.82123 0.0000 0.0000 -0.0008 *******
4467 0.00001 0.0 71.0 -17.20097 -17.20097 -17.20064 -17.82124 0.0000 0.0000 -0.0009 *******
4468 0.00001 0.0 78.2 -17.20101 -17.20101 -17.20064 -17.82124 0.0000 0.0000 -0.0009 *******
4469 0.00001 0.0 85.5 -17.20105 -17.20105 -17.20065 -17.82125 0.0000 0.0000 -0.0009 *******
* Physical Quantities at step: 4470
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20109 Hartree a.u.
kinetic energy = 7.85209 Hartree a.u.
electrostatic energy = -22.93896 Hartree a.u.
esr = 0.12070 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41665 Hartree a.u.
n-l pseudopotential energy = 4.50299 Hartree a.u.
exchange-correlation energy = -4.20055 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.64 -11.73 -9.08 -6.57
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.972236E+00 0.316667E-01 0.151661E+01
H 0.621301E+00 -0.157047E+01 -0.665109E+00
O -0.407957E+00 -0.379559E+00 0.333427E+00
ATOMIC_VELOCITIES
H -0.231923E-03 0.279222E-03 0.325224E-03
H -0.306779E-03 -0.120142E-03 -0.337497E-03
O 0.339374E-04 -0.100218E-04 0.773186E-06
Forces acting on atoms (au):
H -0.450495E-02 0.829977E-02 0.503567E-02
H -0.745297E-02 -0.361067E-02 -0.679478E-02
O 0.193174E-01 -0.629857E-02 0.176703E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 44.48 1.9207
2 3.85 0.0293
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4470 0.00001 0.0 92.8 -17.20109 -17.20109 -17.20065 -17.82125 0.0000 0.0000 -0.0010 *******
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restart file written in 0.774 sec.
4471 0.00001 0.0 100.1 -17.20113 -17.20113 -17.20066 -17.82126 0.0000 0.0000 -0.0010 *******
4472 0.00002 0.0 107.5 -17.20118 -17.20118 -17.20067 -17.82127 0.0000 0.0000 -0.0011 *******
4473 0.00002 0.0 114.7 -17.20122 -17.20122 -17.20067 -17.82128 0.0000 0.0000 -0.0011 *******
4474 0.00002 0.0 122.0 -17.20126 -17.20126 -17.20068 -17.82129 0.0000 0.0000 -0.0012 *******
4475 0.00002 0.0 129.1 -17.20131 -17.20131 -17.20069 -17.82130 0.0000 0.0000 -0.0012 *******
4476 0.00002 0.0 136.1 -17.20135 -17.20135 -17.20070 -17.82131 0.0000 0.0000 -0.0012 *******
4477 0.00003 0.0 143.0 -17.20139 -17.20139 -17.20071 -17.82133 0.0000 0.0000 -0.0013 *******
4478 0.00003 0.0 149.7 -17.20144 -17.20144 -17.20073 -17.82134 0.0000 0.0000 -0.0013 *******
4479 0.00003 0.0 156.2 -17.20148 -17.20148 -17.20074 -17.82136 0.0000 0.0000 -0.0014 *******
4480 0.00003 0.0 162.6 -17.20153 -17.20153 -17.20076 -17.82138 0.0000 0.0000 -0.0014 *******
4481 0.00004 0.0 168.8 -17.20158 -17.20158 -17.20077 -17.82140 0.0000 0.0000 -0.0014 *******
4482 0.00004 0.0 174.8 -17.20162 -17.20162 -17.20079 -17.82142 0.0000 0.0000 -0.0015 *******
4483 0.00004 0.0 180.6 -17.20167 -17.20167 -17.20081 -17.82145 0.0000 0.0000 -0.0015 *******
4484 0.00004 0.0 186.1 -17.20171 -17.20171 -17.20083 -17.82147 0.0000 0.0000 -0.0015 *******
4485 0.00005 0.0 191.4 -17.20176 -17.20176 -17.20085 -17.82150 0.0000 0.0000 -0.0016 *******
4486 0.00005 0.0 196.5 -17.20180 -17.20180 -17.20087 -17.82153 0.0000 0.0000 -0.0016 *******
4487 0.00005 0.0 201.4 -17.20185 -17.20185 -17.20089 -17.82155 0.0000 0.0000 -0.0017 *******
4488 0.00005 0.0 206.0 -17.20189 -17.20189 -17.20092 -17.82159 0.0000 0.0000 -0.0017 *******
4489 0.00006 0.0 210.4 -17.20194 -17.20194 -17.20094 -17.82162 0.0000 0.0000 -0.0017 *******
4490 0.00006 0.0 214.5 -17.20198 -17.20198 -17.20096 -17.82165 0.0000 0.0000 -0.0018 *******
4491 0.00006 0.0 218.3 -17.20203 -17.20203 -17.20099 -17.82168 0.0000 0.0000 -0.0018 *******
4492 0.00006 0.0 222.0 -17.20207 -17.20207 -17.20102 -17.82172 0.0000 0.0000 -0.0018 *******
4493 0.00006 0.0 225.3 -17.20211 -17.20211 -17.20104 -17.82176 0.0000 0.0000 -0.0019 *******
4494 0.00007 0.0 228.4 -17.20216 -17.20216 -17.20107 -17.82180 0.0000 0.0000 -0.0019 *******
4495 0.00007 0.0 231.3 -17.20220 -17.20220 -17.20110 -17.82183 0.0000 0.0000 -0.0019 *******
4496 0.00007 0.0 233.9 -17.20224 -17.20224 -17.20113 -17.82188 0.0000 0.0000 -0.0020 *******
4497 0.00007 0.0 236.3 -17.20228 -17.20228 -17.20116 -17.82192 0.0000 0.0000 -0.0020 *******
4498 0.00007 0.0 238.4 -17.20232 -17.20232 -17.20119 -17.82196 0.0000 0.0000 -0.0020 *******
4499 0.00007 0.0 240.3 -17.20236 -17.20236 -17.20122 -17.82200 0.0000 0.0000 -0.0021 *******
* Physical Quantities at step: 4500
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20240 Hartree a.u.
kinetic energy = 7.84233 Hartree a.u.
electrostatic energy = -22.94262 Hartree a.u.
esr = 0.11794 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40816 Hartree a.u.
n-l pseudopotential energy = 4.50407 Hartree a.u.
exchange-correlation energy = -4.19802 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.53 -11.92 -8.88 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.940571E+00 0.692158E-01 0.155154E+01
H 0.579182E+00 -0.158445E+01 -0.704393E+00
O -0.403309E+00 -0.381043E+00 0.333701E+00
ATOMIC_VELOCITIES
H -0.453924E-03 0.487342E-03 0.389497E-03
H -0.584351E-03 -0.146583E-03 -0.465976E-03
O 0.654099E-04 -0.214674E-04 0.481802E-05
Forces acting on atoms (au):
H -0.642358E-03 -0.148859E-02 -0.328003E-02
H 0.818129E-04 0.193085E-02 0.285628E-02
O 0.131951E-01 -0.423670E-02 0.111124E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 113.66 1.8480
2 14.62 0.0282
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4500 0.00007 0.0 241.9 -17.20240 -17.20240 -17.20125 -17.82205 0.0000 0.0000 -0.0021 *******
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4501 0.00008 0.0 243.4 -17.20244 -17.20244 -17.20128 -17.82209 0.0000 0.0000 -0.0021 *******
4502 0.00008 0.0 244.5 -17.20248 -17.20248 -17.20131 -17.82214 0.0000 0.0000 -0.0022 *******
4503 0.00008 0.0 245.5 -17.20251 -17.20251 -17.20135 -17.82218 0.0000 0.0000 -0.0022 *******
4504 0.00008 0.0 246.2 -17.20255 -17.20255 -17.20138 -17.82223 0.0000 0.0000 -0.0022 *******
4505 0.00008 0.0 246.7 -17.20259 -17.20259 -17.20141 -17.82228 0.0000 0.0000 -0.0023 *******
4506 0.00008 0.0 247.0 -17.20262 -17.20262 -17.20145 -17.82233 0.0000 0.0000 -0.0023 *******
4507 0.00008 0.0 247.1 -17.20265 -17.20265 -17.20148 -17.82238 0.0000 0.0000 -0.0023 *******
4508 0.00008 0.0 246.9 -17.20269 -17.20269 -17.20151 -17.82243 0.0000 0.0000 -0.0024 *******
4509 0.00008 0.0 246.6 -17.20272 -17.20272 -17.20155 -17.82248 0.0000 0.0000 -0.0024 *******
4510 0.00008 0.0 246.0 -17.20275 -17.20275 -17.20158 -17.82253 0.0000 0.0000 -0.0024 *******
4511 0.00008 0.0 245.3 -17.20278 -17.20278 -17.20162 -17.82258 0.0000 0.0000 -0.0025 *******
4512 0.00009 0.0 244.4 -17.20281 -17.20281 -17.20165 -17.82263 0.0000 0.0000 -0.0025 *******
4513 0.00009 0.0 243.3 -17.20284 -17.20284 -17.20168 -17.82268 0.0000 0.0000 -0.0025 *******
4514 0.00009 0.0 242.0 -17.20287 -17.20287 -17.20172 -17.82273 0.0000 0.0000 -0.0026 *******
4515 0.00009 0.0 240.5 -17.20289 -17.20289 -17.20175 -17.82278 0.0000 0.0000 -0.0026 *******
4516 0.00009 0.0 238.8 -17.20292 -17.20292 -17.20178 -17.82283 0.0000 0.0000 -0.0026 *******
4517 0.00009 0.0 237.0 -17.20294 -17.20294 -17.20182 -17.82288 0.0000 0.0000 -0.0027 *******
4518 0.00009 0.0 235.1 -17.20297 -17.20297 -17.20185 -17.82294 0.0000 0.0000 -0.0027 *******
4519 0.00009 0.0 232.9 -17.20299 -17.20299 -17.20188 -17.82299 0.0000 0.0000 -0.0027 *******
4520 0.00009 0.0 230.7 -17.20301 -17.20301 -17.20192 -17.82304 0.0000 0.0000 -0.0028 *******
4521 0.00009 0.0 228.3 -17.20303 -17.20303 -17.20195 -17.82309 0.0000 0.0000 -0.0028 *******
4522 0.00008 0.0 225.7 -17.20306 -17.20306 -17.20198 -17.82314 0.0000 0.0000 -0.0028 *******
4523 0.00008 0.0 223.0 -17.20307 -17.20307 -17.20202 -17.82319 0.0000 0.0000 -0.0029 *******
4524 0.00008 0.0 220.2 -17.20309 -17.20309 -17.20205 -17.82324 0.0000 0.0000 -0.0029 *******
4525 0.00008 0.0 217.3 -17.20311 -17.20311 -17.20208 -17.82329 0.0000 0.0000 -0.0029 *******
4526 0.00008 0.0 214.2 -17.20313 -17.20313 -17.20211 -17.82334 0.0000 0.0000 -0.0030 *******
4527 0.00008 0.0 211.0 -17.20314 -17.20314 -17.20214 -17.82339 0.0000 0.0000 -0.0030 *******
4528 0.00008 0.0 207.8 -17.20316 -17.20316 -17.20217 -17.82344 0.0000 0.0000 -0.0030 *******
4529 0.00008 0.0 204.4 -17.20317 -17.20317 -17.20220 -17.82349 0.0000 0.0000 -0.0031 *******
* Physical Quantities at step: 4530
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20319 Hartree a.u.
kinetic energy = 7.84128 Hartree a.u.
electrostatic energy = -22.94422 Hartree a.u.
esr = 0.11987 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41140 Hartree a.u.
n-l pseudopotential energy = 4.51019 Hartree a.u.
exchange-correlation energy = -4.19903 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.50 -12.18 -8.68 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.896385E+00 0.111435E+00 0.158108E+01
H 0.524450E+00 -0.159373E+01 -0.741749E+00
O -0.397077E+00 -0.383118E+00 0.334193E+00
ATOMIC_VELOCITIES
H -0.487008E-03 0.426527E-03 0.260784E-03
H -0.587022E-03 -0.634966E-04 -0.349064E-03
O 0.676624E-04 -0.228704E-04 0.556151E-05
Forces acting on atoms (au):
H 0.510226E-02 -0.503251E-02 -0.416165E-02
H 0.642081E-02 0.143407E-02 0.499198E-02
O -0.233781E-02 0.740814E-03 -0.288075E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 92.60 1.7571
2 15.76 0.0267
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4530 0.00008 0.0 201.0 -17.20319 -17.20319 -17.20223 -17.82354 0.0000 0.0000 -0.0031 *******
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4531 0.00008 0.0 197.4 -17.20320 -17.20320 -17.20226 -17.82359 0.0000 0.0000 -0.0032 *******
4532 0.00008 0.0 193.8 -17.20321 -17.20321 -17.20229 -17.82364 0.0000 0.0000 -0.0032 *******
4533 0.00008 0.0 190.1 -17.20322 -17.20322 -17.20232 -17.82368 0.0000 0.0000 -0.0032 *******
4534 0.00008 0.0 186.3 -17.20323 -17.20323 -17.20235 -17.82373 0.0000 0.0000 -0.0033 *******
4535 0.00008 0.0 182.5 -17.20324 -17.20324 -17.20238 -17.82378 0.0000 0.0000 -0.0033 *******
4536 0.00007 0.0 178.6 -17.20325 -17.20325 -17.20240 -17.82382 0.0000 0.0000 -0.0033 *******
4537 0.00007 0.0 174.7 -17.20326 -17.20326 -17.20243 -17.82387 0.0000 0.0000 -0.0034 *******
4538 0.00007 0.0 170.7 -17.20327 -17.20327 -17.20245 -17.82391 0.0000 0.0000 -0.0034 *******
4539 0.00007 0.0 166.7 -17.20327 -17.20327 -17.20248 -17.82395 0.0000 0.0000 -0.0035 *******
4540 0.00007 0.0 162.7 -17.20328 -17.20328 -17.20251 -17.82400 0.0000 0.0000 -0.0035 *******
4541 0.00007 0.0 158.6 -17.20328 -17.20328 -17.20253 -17.82404 0.0000 0.0000 -0.0035 *******
4542 0.00007 0.0 154.5 -17.20329 -17.20329 -17.20255 -17.82408 0.0000 0.0000 -0.0036 *******
4543 0.00007 0.0 150.4 -17.20329 -17.20329 -17.20258 -17.82412 0.0000 0.0000 -0.0036 *******
4544 0.00006 0.0 146.3 -17.20330 -17.20330 -17.20260 -17.82416 0.0000 0.0000 -0.0036 *******
4545 0.00006 0.0 142.1 -17.20330 -17.20330 -17.20262 -17.82420 0.0000 0.0000 -0.0037 *******
4546 0.00006 0.0 138.0 -17.20330 -17.20330 -17.20265 -17.82424 0.0000 0.0000 -0.0037 *******
4547 0.00006 0.0 133.9 -17.20330 -17.20330 -17.20267 -17.82427 0.0000 0.0000 -0.0038 *******
4548 0.00006 0.0 129.8 -17.20330 -17.20330 -17.20269 -17.82431 0.0000 0.0000 -0.0038 *******
4549 0.00006 0.0 125.7 -17.20331 -17.20331 -17.20271 -17.82435 0.0000 0.0000 -0.0038 *******
4550 0.00006 0.0 121.6 -17.20331 -17.20331 -17.20273 -17.82438 0.0000 0.0000 -0.0039 *******
4551 0.00006 0.0 117.5 -17.20331 -17.20331 -17.20275 -17.82441 0.0000 0.0000 -0.0039 *******
4552 0.00005 0.0 113.5 -17.20331 -17.20331 -17.20277 -17.82445 0.0000 0.0000 -0.0040 *******
4553 0.00005 0.0 109.5 -17.20330 -17.20330 -17.20278 -17.82448 0.0000 0.0000 -0.0040 *******
4554 0.00005 0.0 105.5 -17.20330 -17.20330 -17.20280 -17.82451 0.0000 0.0000 -0.0040 *******
4555 0.00005 0.0 101.6 -17.20330 -17.20330 -17.20282 -17.82454 0.0000 0.0000 -0.0041 *******
4556 0.00005 0.0 97.7 -17.20330 -17.20330 -17.20284 -17.82457 0.0000 0.0000 -0.0041 *******
4557 0.00005 0.0 93.9 -17.20330 -17.20330 -17.20285 -17.82460 0.0000 0.0000 -0.0042 *******
4558 0.00005 0.0 90.1 -17.20330 -17.20330 -17.20287 -17.82463 0.0000 0.0000 -0.0042 *******
4559 0.00004 0.0 86.4 -17.20329 -17.20329 -17.20288 -17.82466 0.0000 0.0000 -0.0043 *******
* Physical Quantities at step: 4560
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20329 Hartree a.u.
kinetic energy = 7.84767 Hartree a.u.
electrostatic energy = -22.94688 Hartree a.u.
esr = 0.12325 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41880 Hartree a.u.
n-l pseudopotential energy = 4.51719 Hartree a.u.
exchange-correlation energy = -4.20246 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.37 -8.52 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.859234E+00 0.143771E+00 0.159920E+01
H 0.479872E+00 -0.159780E+01 -0.766756E+00
O -0.391928E+00 -0.384899E+00 0.334627E+00
ATOMIC_VELOCITIES
H -0.315598E-03 0.286392E-03 0.146897E-03
H -0.380937E-03 -0.364046E-04 -0.208165E-03
O 0.438807E-04 -0.157489E-04 0.385983E-05
Forces acting on atoms (au):
H 0.746260E-02 -0.553224E-02 -0.324074E-02
H 0.869255E-02 0.274549E-03 0.449328E-02
O -0.961005E-02 0.320169E-02 -0.767583E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 38.00 1.6866
2 6.72 0.0255
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4560 0.00004 0.0 82.7 -17.20329 -17.20329 -17.20290 -17.82468 0.0000 0.0000 -0.0043 *******
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4561 0.00004 0.0 79.1 -17.20329 -17.20329 -17.20291 -17.82471 0.0000 0.0000 -0.0043 *******
4562 0.00004 0.0 75.6 -17.20328 -17.20328 -17.20292 -17.82473 0.0000 0.0000 -0.0044 *******
4563 0.00004 0.0 72.1 -17.20328 -17.20328 -17.20294 -17.82475 0.0000 0.0000 -0.0044 *******
4564 0.00004 0.0 68.7 -17.20328 -17.20328 -17.20295 -17.82478 0.0000 0.0000 -0.0045 *******
4565 0.00004 0.0 65.3 -17.20327 -17.20327 -17.20296 -17.82480 0.0000 0.0000 -0.0045 *******
4566 0.00003 0.0 62.0 -17.20327 -17.20327 -17.20297 -17.82482 0.0000 0.0000 -0.0046 *******
4567 0.00003 0.0 58.8 -17.20326 -17.20326 -17.20298 -17.82484 0.0000 0.0000 -0.0046 *******
4568 0.00003 0.0 55.7 -17.20326 -17.20326 -17.20299 -17.82486 0.0000 0.0000 -0.0047 *******
4569 0.00003 0.0 52.7 -17.20325 -17.20325 -17.20300 -17.82488 0.0000 0.0000 -0.0047 *******
4570 0.00003 0.0 49.7 -17.20325 -17.20325 -17.20301 -17.82490 0.0000 0.0000 -0.0047 *******
4571 0.00003 0.0 46.8 -17.20325 -17.20325 -17.20302 -17.82491 0.0000 0.0000 -0.0048 *******
4572 0.00003 0.0 44.0 -17.20324 -17.20324 -17.20303 -17.82493 0.0000 0.0000 -0.0048 *******
4573 0.00002 0.0 41.3 -17.20324 -17.20324 -17.20304 -17.82495 0.0000 0.0000 -0.0049 *******
4574 0.00002 0.0 38.6 -17.20323 -17.20323 -17.20305 -17.82496 0.0000 0.0000 -0.0049 *******
4575 0.00002 0.0 36.1 -17.20323 -17.20323 -17.20306 -17.82497 0.0000 0.0000 -0.0050 *******
4576 0.00002 0.0 33.6 -17.20322 -17.20322 -17.20306 -17.82499 0.0000 0.0000 -0.0050 *******
4577 0.00002 0.0 31.2 -17.20322 -17.20322 -17.20307 -17.82500 0.0000 0.0000 -0.0051 *******
4578 0.00002 0.0 28.9 -17.20321 -17.20321 -17.20308 -17.82501 0.0000 0.0000 -0.0051 *******
4579 0.00002 0.0 26.7 -17.20321 -17.20321 -17.20308 -17.82502 0.0000 0.0000 -0.0052 *******
4580 0.00002 0.0 24.6 -17.20321 -17.20321 -17.20309 -17.82504 0.0000 0.0000 -0.0052 *******
4581 0.00002 0.0 22.6 -17.20320 -17.20320 -17.20310 -17.82505 0.0000 0.0000 -0.0052 *******
4582 0.00002 0.0 20.6 -17.20320 -17.20320 -17.20310 -17.82506 0.0000 0.0000 -0.0053 *******
4583 0.00001 0.0 18.8 -17.20319 -17.20319 -17.20311 -17.82506 0.0000 0.0000 -0.0053 *******
4584 0.00001 0.0 17.0 -17.20319 -17.20319 -17.20311 -17.82507 0.0000 0.0000 -0.0054 *******
4585 0.00001 0.0 15.4 -17.20319 -17.20319 -17.20311 -17.82508 0.0000 0.0000 -0.0054 *******
4586 0.00001 0.0 13.8 -17.20318 -17.20318 -17.20312 -17.82509 0.0000 0.0000 -0.0055 *******
4587 0.00001 0.0 12.3 -17.20318 -17.20318 -17.20312 -17.82509 0.0000 0.0000 -0.0055 *******
4588 0.00001 0.0 10.9 -17.20318 -17.20318 -17.20313 -17.82510 0.0000 0.0000 -0.0056 *******
4589 0.00001 0.0 9.6 -17.20318 -17.20318 -17.20313 -17.82511 0.0000 0.0000 -0.0056 *******
* Physical Quantities at step: 4590
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20317 Hartree a.u.
kinetic energy = 7.85071 Hartree a.u.
electrostatic energy = -22.94913 Hartree a.u.
esr = 0.12439 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42115 Hartree a.u.
n-l pseudopotential energy = 4.52045 Hartree a.u.
exchange-correlation energy = -4.20406 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.46 -12.45 -8.43 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.841242E+00 0.162306E+00 0.160754E+01
H 0.457711E+00 -0.160081E+01 -0.779032E+00
O -0.389399E+00 -0.385877E+00 0.334875E+00
ATOMIC_VELOCITIES
H -0.854252E-04 0.122698E-03 0.342336E-04
H -0.110945E-03 -0.274928E-04 -0.608029E-04
O 0.123710E-04 -0.599780E-05 0.167383E-05
Forces acting on atoms (au):
H 0.557697E-02 -0.482495E-02 -0.293778E-02
H 0.676466E-02 0.646495E-03 0.391294E-02
O -0.903713E-02 0.305939E-02 -0.705406E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.90 1.6525
2 0.59 0.0249
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4590 0.00001 0.0 8.4 -17.20317 -17.20317 -17.20313 -17.82511 0.0000 0.0000 -0.0057 *******
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4591 0.00001 0.0 7.3 -17.20317 -17.20317 -17.20314 -17.82512 0.0000 0.0000 -0.0057 *******
4592 0.00001 0.0 6.2 -17.20317 -17.20317 -17.20314 -17.82512 0.0000 0.0000 -0.0058 *******
4593 0.00001 0.0 5.3 -17.20317 -17.20317 -17.20314 -17.82513 0.0000 0.0000 -0.0058 *******
4594 0.00001 0.0 4.4 -17.20317 -17.20317 -17.20314 -17.82513 0.0000 0.0000 -0.0059 *******
4595 0.00001 0.0 3.6 -17.20316 -17.20316 -17.20315 -17.82513 0.0000 0.0000 -0.0059 *******
4596 0.00000 0.0 3.0 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0060 *******
4597 0.00000 0.0 2.4 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0060 *******
4598 0.00000 0.0 1.9 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0061 *******
4599 0.00000 0.0 1.5 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0061 *******
4600 0.00000 0.0 1.1 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0061 *******
4601 0.00000 0.0 0.9 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0062 *******
4602 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0062 *******
4603 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0063 *******
4604 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0063 *******
4605 0.00000 0.0 0.8 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0064 *******
4606 0.00000 0.0 0.9 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0064 *******
4607 0.00000 0.0 1.2 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0065 *******
4608 0.00000 0.0 1.5 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0065 *******
4609 0.00000 0.0 2.0 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0066 *******
4610 0.00000 0.0 2.5 -17.20317 -17.20317 -17.20316 -17.82516 0.0000 0.0000 -0.0066 *******
4611 0.00000 0.0 3.0 -17.20317 -17.20317 -17.20316 -17.82516 0.0000 0.0000 -0.0067 *******
4612 0.00000 0.0 3.7 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0067 *******
4613 0.00000 0.0 4.4 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0068 *******
4614 0.00000 0.0 5.2 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0068 *******
4615 0.00000 0.0 6.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0069 *******
4616 0.00000 0.0 7.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0069 *******
4617 0.00000 0.0 8.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0070 *******
4618 0.00000 0.0 9.2 -17.20320 -17.20320 -17.20315 -17.82516 0.0000 0.0000 -0.0070 *******
4619 0.00000 0.0 10.3 -17.20320 -17.20320 -17.20315 -17.82516 0.0000 0.0000 -0.0071 *******
* Physical Quantities at step: 4620
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20321 Hartree a.u.
kinetic energy = 7.85066 Hartree a.u.
electrostatic energy = -22.94918 Hartree a.u.
esr = 0.12427 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42107 Hartree a.u.
n-l pseudopotential energy = 4.52039 Hartree a.u.
exchange-correlation energy = -4.20401 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.46 -12.44 -8.44 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.842899E+00 0.165705E+00 0.160459E+01
H 0.459173E+00 -0.160197E+01 -0.777077E+00
O -0.389595E+00 -0.386018E+00 0.334938E+00
ATOMIC_VELOCITIES
H 0.115937E-03 -0.450141E-04 -0.101204E-03
H 0.137096E-03 0.447022E-05 0.104851E-03
O -0.159407E-04 0.255421E-05 -0.229767E-06
Forces acting on atoms (au):
H 0.213787E-02 -0.261158E-02 -0.144054E-02
H 0.277910E-02 0.717211E-03 0.194988E-02
O -0.647474E-02 0.220394E-02 -0.611204E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.37 1.6520
2 0.80 0.0249
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4620 0.00000 0.0 11.5 -17.20321 -17.20321 -17.20315 -17.82516 0.0000 0.0000 -0.0071 *******
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4621 0.00000 0.0 12.8 -17.20321 -17.20321 -17.20315 -17.82516 0.0000 0.0000 -0.0072 *******
4622 0.00000 0.0 14.2 -17.20322 -17.20322 -17.20315 -17.82516 0.0000 0.0000 -0.0072 *******
4623 0.00000 0.0 15.6 -17.20322 -17.20322 -17.20315 -17.82516 0.0000 0.0000 -0.0072 *******
4624 0.00000 0.0 17.1 -17.20322 -17.20322 -17.20314 -17.82516 0.0000 0.0000 -0.0073 *******
4625 0.00000 0.0 18.6 -17.20323 -17.20323 -17.20314 -17.82516 0.0000 0.0000 -0.0073 *******
4626 0.00000 0.0 20.2 -17.20324 -17.20324 -17.20314 -17.82516 0.0000 0.0000 -0.0074 *******
4627 0.00000 0.0 21.8 -17.20324 -17.20324 -17.20314 -17.82517 0.0000 0.0000 -0.0074 *******
4628 0.00000 0.0 23.5 -17.20325 -17.20325 -17.20313 -17.82517 0.0000 0.0000 -0.0075 *******
4629 0.00000 0.0 25.3 -17.20325 -17.20325 -17.20313 -17.82517 0.0000 0.0000 -0.0075 *******
4630 0.00000 0.0 27.0 -17.20326 -17.20326 -17.20313 -17.82517 0.0000 0.0000 -0.0076 *******
4631 0.00000 0.0 28.9 -17.20326 -17.20326 -17.20313 -17.82517 0.0000 0.0000 -0.0076 *******
4632 0.00001 0.0 30.8 -17.20327 -17.20327 -17.20312 -17.82518 0.0000 0.0000 -0.0077 *******
4633 0.00001 0.0 32.7 -17.20327 -17.20327 -17.20312 -17.82518 0.0000 0.0000 -0.0077 *******
4634 0.00001 0.0 34.7 -17.20328 -17.20328 -17.20312 -17.82518 0.0000 0.0000 -0.0078 *******
4635 0.00001 0.0 36.7 -17.20329 -17.20329 -17.20311 -17.82519 0.0000 0.0000 -0.0078 *******
4636 0.00001 0.0 38.7 -17.20329 -17.20329 -17.20311 -17.82519 0.0000 0.0000 -0.0078 *******
4637 0.00001 0.0 40.8 -17.20330 -17.20330 -17.20310 -17.82520 0.0000 0.0000 -0.0079 *******
4638 0.00001 0.0 42.9 -17.20330 -17.20330 -17.20310 -17.82520 0.0000 0.0000 -0.0079 *******
4639 0.00001 0.0 45.0 -17.20331 -17.20331 -17.20310 -17.82521 0.0000 0.0000 -0.0080 *******
4640 0.00001 0.0 47.1 -17.20332 -17.20332 -17.20309 -17.82521 0.0000 0.0000 -0.0080 *******
4641 0.00001 0.0 49.3 -17.20332 -17.20332 -17.20309 -17.82522 0.0000 0.0000 -0.0081 *******
4642 0.00001 0.0 51.5 -17.20333 -17.20333 -17.20308 -17.82522 0.0000 0.0000 -0.0081 *******
4643 0.00001 0.0 53.7 -17.20333 -17.20333 -17.20308 -17.82523 0.0000 0.0000 -0.0082 *******
4644 0.00001 0.0 56.0 -17.20334 -17.20334 -17.20307 -17.82524 0.0000 0.0000 -0.0082 *******
4645 0.00001 0.0 58.2 -17.20334 -17.20334 -17.20307 -17.82524 0.0000 0.0000 -0.0083 *******
4646 0.00001 0.0 60.5 -17.20335 -17.20335 -17.20306 -17.82525 0.0000 0.0000 -0.0083 *******
4647 0.00001 0.0 62.7 -17.20335 -17.20335 -17.20306 -17.82526 0.0000 0.0000 -0.0083 *******
4648 0.00002 0.0 65.0 -17.20336 -17.20336 -17.20305 -17.82527 0.0000 0.0000 -0.0084 *******
4649 0.00002 0.0 67.3 -17.20336 -17.20336 -17.20304 -17.82528 0.0000 0.0000 -0.0084 *******
* Physical Quantities at step: 4650
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.85133 Hartree a.u.
electrostatic energy = -22.94764 Hartree a.u.
esr = 0.12405 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42158 Hartree a.u.
n-l pseudopotential energy = 4.51834 Hartree a.u.
exchange-correlation energy = -4.20382 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.49 -12.35 -8.52 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.861034E+00 0.155277E+00 0.158989E+01
H 0.481025E+00 -0.160009E+01 -0.760892E+00
O -0.392114E+00 -0.385480E+00 0.334844E+00
ATOMIC_VELOCITIES
H 0.280158E-03 -0.176916E-03 -0.218457E-03
H 0.338729E-03 0.340502E-04 0.246386E-03
O -0.389891E-04 0.900037E-05 -0.175952E-05
Forces acting on atoms (au):
H -0.182080E-02 0.821236E-03 0.146551E-02
H -0.215969E-02 -0.677920E-04 -0.155141E-02
O -0.190791E-02 0.816083E-03 -0.294141E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 32.31 1.6792
2 4.93 0.0253
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4650 0.00002 0.0 69.5 -17.20337 -17.20337 -17.20304 -17.82529 0.0000 0.0000 -0.0085 *******
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4651 0.00002 0.0 71.8 -17.20337 -17.20337 -17.20303 -17.82530 0.0000 0.0000 -0.0085 *******
4652 0.00002 0.0 74.1 -17.20338 -17.20338 -17.20302 -17.82531 0.0000 0.0000 -0.0086 *******
4653 0.00002 0.0 76.3 -17.20338 -17.20338 -17.20302 -17.82532 0.0000 0.0000 -0.0086 *******
4654 0.00002 0.0 78.6 -17.20338 -17.20338 -17.20301 -17.82533 0.0000 0.0000 -0.0086 *******
4655 0.00002 0.0 80.8 -17.20339 -17.20339 -17.20300 -17.82534 0.0000 0.0000 -0.0087 *******
4656 0.00002 0.0 83.0 -17.20339 -17.20339 -17.20300 -17.82535 0.0000 0.0000 -0.0087 *******
4657 0.00002 0.0 85.2 -17.20339 -17.20339 -17.20299 -17.82537 0.0000 0.0000 -0.0088 *******
4658 0.00002 0.0 87.3 -17.20340 -17.20340 -17.20298 -17.82538 0.0000 0.0000 -0.0088 *******
4659 0.00002 0.0 89.4 -17.20340 -17.20340 -17.20297 -17.82539 0.0000 0.0000 -0.0089 *******
4660 0.00002 0.0 91.5 -17.20340 -17.20340 -17.20296 -17.82541 0.0000 0.0000 -0.0089 *******
4661 0.00003 0.0 93.6 -17.20340 -17.20340 -17.20296 -17.82542 0.0000 0.0000 -0.0089 *******
4662 0.00003 0.0 95.6 -17.20340 -17.20340 -17.20295 -17.82544 0.0000 0.0000 -0.0090 *******
4663 0.00003 0.0 97.6 -17.20340 -17.20340 -17.20294 -17.82545 0.0000 0.0000 -0.0090 *******
4664 0.00003 0.0 99.5 -17.20340 -17.20340 -17.20293 -17.82547 0.0000 0.0000 -0.0091 *******
4665 0.00003 0.0 101.4 -17.20340 -17.20340 -17.20292 -17.82549 0.0000 0.0000 -0.0091 *******
4666 0.00003 0.0 103.3 -17.20340 -17.20340 -17.20291 -17.82550 0.0000 0.0000 -0.0092 *******
4667 0.00003 0.0 105.1 -17.20340 -17.20340 -17.20290 -17.82552 0.0000 0.0000 -0.0092 *******
4668 0.00003 0.0 106.8 -17.20340 -17.20340 -17.20289 -17.82554 0.0000 0.0000 -0.0092 *******
4669 0.00003 0.0 108.5 -17.20340 -17.20340 -17.20289 -17.82556 0.0000 0.0000 -0.0093 *******
4670 0.00003 0.0 110.1 -17.20340 -17.20340 -17.20288 -17.82557 0.0000 0.0000 -0.0093 *******
4671 0.00003 0.0 111.7 -17.20340 -17.20340 -17.20287 -17.82559 0.0000 0.0000 -0.0094 *******
4672 0.00003 0.0 113.2 -17.20339 -17.20339 -17.20286 -17.82561 0.0000 0.0000 -0.0094 *******
4673 0.00003 0.0 114.6 -17.20339 -17.20339 -17.20285 -17.82563 0.0000 0.0000 -0.0094 *******
4674 0.00003 0.0 116.0 -17.20339 -17.20339 -17.20284 -17.82565 0.0000 0.0000 -0.0095 *******
4675 0.00004 0.0 117.3 -17.20338 -17.20338 -17.20283 -17.82567 0.0000 0.0000 -0.0095 *******
4676 0.00004 0.0 118.5 -17.20338 -17.20338 -17.20282 -17.82570 0.0000 0.0000 -0.0096 *******
4677 0.00004 0.0 119.6 -17.20337 -17.20337 -17.20281 -17.82572 0.0000 0.0000 -0.0096 *******
4678 0.00004 0.0 120.6 -17.20337 -17.20337 -17.20280 -17.82574 0.0000 0.0000 -0.0097 *******
4679 0.00004 0.0 121.6 -17.20336 -17.20336 -17.20279 -17.82576 0.0000 0.0000 -0.0097 *******
* Physical Quantities at step: 4680
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20336 Hartree a.u.
kinetic energy = 7.85152 Hartree a.u.
electrostatic energy = -22.94555 Hartree a.u.
esr = 0.12301 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.42053 Hartree a.u.
n-l pseudopotential energy = 4.51426 Hartree a.u.
exchange-correlation energy = -4.20306 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.52 -12.20 -8.66 -6.54
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.891380E+00 0.136232E+00 0.156684E+01
H 0.517577E+00 -0.159655E+01 -0.734730E+00
O -0.396329E+00 -0.384503E+00 0.334648E+00
ATOMIC_VELOCITIES
H 0.377750E-03 -0.229824E-03 -0.284393E-03
H 0.453287E-03 0.412155E-04 0.322044E-03
O -0.523542E-04 0.118820E-04 -0.237199E-05
Forces acting on atoms (au):
H -0.634316E-02 0.422005E-02 0.428894E-02
H -0.758559E-02 -0.663915E-03 -0.506066E-02
O 0.600843E-02 -0.152820E-02 0.284724E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 56.79 1.7291
2 8.87 0.0262
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4680 0.00004 0.0 122.5 -17.20336 -17.20336 -17.20278 -17.82579 0.0000 0.0000 -0.0097 *******
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restart file written in 0.786 sec.
4681 0.00004 0.0 123.2 -17.20335 -17.20335 -17.20277 -17.82581 0.0000 0.0000 -0.0098 *******
4682 0.00004 0.0 123.9 -17.20334 -17.20334 -17.20276 -17.82583 0.0000 0.0000 -0.0098 *******
4683 0.00004 0.0 124.5 -17.20334 -17.20334 -17.20274 -17.82586 0.0000 0.0000 -0.0099 *******
4684 0.00004 0.0 125.0 -17.20333 -17.20333 -17.20273 -17.82588 0.0000 0.0000 -0.0099 *******
4685 0.00004 0.0 125.4 -17.20332 -17.20332 -17.20272 -17.82590 0.0000 0.0000 -0.0099 *******
4686 0.00004 0.0 125.7 -17.20331 -17.20331 -17.20271 -17.82593 0.0000 0.0000 -0.0100 *******
4687 0.00004 0.0 126.0 -17.20330 -17.20330 -17.20270 -17.82595 0.0000 0.0000 -0.0100 *******
4688 0.00004 0.0 126.1 -17.20329 -17.20329 -17.20269 -17.82598 0.0000 0.0000 -0.0101 *******
4689 0.00004 0.0 126.1 -17.20328 -17.20328 -17.20268 -17.82600 0.0000 0.0000 -0.0101 *******
4690 0.00004 0.0 126.0 -17.20327 -17.20327 -17.20267 -17.82603 0.0000 0.0000 -0.0101 *******
4691 0.00004 0.0 125.8 -17.20326 -17.20326 -17.20266 -17.82606 0.0000 0.0000 -0.0102 *******
4692 0.00004 0.0 125.5 -17.20325 -17.20325 -17.20265 -17.82608 0.0000 0.0000 -0.0102 *******
4693 0.00004 0.0 125.1 -17.20323 -17.20323 -17.20264 -17.82611 0.0000 0.0000 -0.0103 *******
4694 0.00004 0.0 124.6 -17.20322 -17.20322 -17.20263 -17.82613 0.0000 0.0000 -0.0103 *******
4695 0.00004 0.0 123.9 -17.20320 -17.20320 -17.20262 -17.82616 0.0000 0.0000 -0.0103 *******
4696 0.00004 0.0 123.2 -17.20319 -17.20319 -17.20261 -17.82618 0.0000 0.0000 -0.0104 *******
4697 0.00004 0.0 122.4 -17.20318 -17.20318 -17.20260 -17.82621 0.0000 0.0000 -0.0104 *******
4698 0.00004 0.0 121.5 -17.20316 -17.20316 -17.20259 -17.82624 0.0000 0.0000 -0.0105 *******
4699 0.00004 0.0 120.4 -17.20315 -17.20315 -17.20258 -17.82626 0.0000 0.0000 -0.0105 *******
4700 0.00004 0.0 119.3 -17.20313 -17.20313 -17.20257 -17.82629 0.0000 0.0000 -0.0105 *******
4701 0.00004 0.0 118.0 -17.20312 -17.20312 -17.20256 -17.82632 0.0000 0.0000 -0.0106 *******
4702 0.00004 0.0 116.7 -17.20310 -17.20310 -17.20255 -17.82634 0.0000 0.0000 -0.0106 *******
4703 0.00004 0.0 115.2 -17.20309 -17.20309 -17.20254 -17.82637 0.0000 0.0000 -0.0107 *******
4704 0.00004 0.0 113.7 -17.20307 -17.20307 -17.20253 -17.82639 0.0000 0.0000 -0.0107 *******
4705 0.00004 0.0 112.1 -17.20305 -17.20305 -17.20252 -17.82642 0.0000 0.0000 -0.0107 *******
4706 0.00004 0.0 110.3 -17.20304 -17.20304 -17.20251 -17.82645 0.0000 0.0000 -0.0108 *******
4707 0.00004 0.0 108.5 -17.20302 -17.20302 -17.20251 -17.82647 0.0000 0.0000 -0.0108 *******
4708 0.00004 0.0 106.6 -17.20300 -17.20300 -17.20250 -17.82650 0.0000 0.0000 -0.0109 *******
4709 0.00004 0.0 104.6 -17.20299 -17.20299 -17.20249 -17.82652 0.0000 0.0000 -0.0109 *******
* Physical Quantities at step: 4710
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20297 Hartree a.u.
kinetic energy = 7.84954 Hartree a.u.
electrostatic energy = -22.94310 Hartree a.u.
esr = 0.12122 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41724 Hartree a.u.
n-l pseudopotential energy = 4.50917 Hartree a.u.
exchange-correlation energy = -4.20134 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.55 -12.02 -8.81 -6.55
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.925040E+00 0.117530E+00 0.154049E+01
H 0.557850E+00 -0.159318E+01 -0.705538E+00
O -0.400987E+00 -0.383537E+00 0.334469E+00
ATOMIC_VELOCITIES
H 0.343917E-03 -0.161206E-03 -0.289524E-03
H 0.409920E-03 0.303657E-04 0.309733E-03
O -0.474907E-04 0.824278E-05 -0.127310E-05
Forces acting on atoms (au):
H -0.968454E-02 0.634169E-02 0.646125E-02
H -0.115696E-01 -0.999469E-03 -0.761557E-02
O 0.136742E-01 -0.372285E-02 0.696946E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 47.67 1.7869
2 7.14 0.0271
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4710 0.00004 0.0 102.5 -17.20297 -17.20297 -17.20248 -17.82655 0.0000 0.0000 -0.0110 *******
writing restart file: .//cp_91.save
restart file written in 0.774 sec.
4711 0.00004 0.0 100.3 -17.20295 -17.20295 -17.20248 -17.82657 0.0000 0.0000 -0.0110 *******
4712 0.00004 0.0 98.1 -17.20293 -17.20293 -17.20247 -17.82660 0.0000 0.0000 -0.0110 *******
4713 0.00004 0.0 95.8 -17.20292 -17.20292 -17.20246 -17.82662 0.0000 0.0000 -0.0111 *******
4714 0.00004 0.0 93.4 -17.20290 -17.20290 -17.20246 -17.82665 0.0000 0.0000 -0.0111 *******
4715 0.00004 0.0 90.9 -17.20288 -17.20288 -17.20245 -17.82667 0.0000 0.0000 -0.0112 *******
4716 0.00004 0.0 88.4 -17.20286 -17.20286 -17.20244 -17.82669 0.0000 0.0000 -0.0112 *******
4717 0.00004 0.0 85.8 -17.20285 -17.20285 -17.20244 -17.82672 0.0000 0.0000 -0.0113 *******
4718 0.00004 0.0 83.2 -17.20283 -17.20283 -17.20243 -17.82674 0.0000 0.0000 -0.0113 *******
4719 0.00004 0.0 80.6 -17.20281 -17.20281 -17.20243 -17.82676 0.0000 0.0000 -0.0113 *******
4720 0.00004 0.0 77.9 -17.20279 -17.20279 -17.20242 -17.82679 0.0000 0.0000 -0.0114 *******
4721 0.00004 0.0 75.1 -17.20278 -17.20278 -17.20242 -17.82681 0.0000 0.0000 -0.0114 *******
4722 0.00003 0.0 72.4 -17.20276 -17.20276 -17.20242 -17.82683 0.0000 0.0000 -0.0115 *******
4723 0.00003 0.0 69.6 -17.20274 -17.20274 -17.20241 -17.82685 0.0000 0.0000 -0.0115 *******
4724 0.00003 0.0 66.8 -17.20273 -17.20273 -17.20241 -17.82687 0.0000 0.0000 -0.0116 *******
4725 0.00003 0.0 64.0 -17.20271 -17.20271 -17.20241 -17.82689 0.0000 0.0000 -0.0116 *******
4726 0.00003 0.0 61.2 -17.20269 -17.20269 -17.20240 -17.82691 0.0000 0.0000 -0.0116 *******
4727 0.00003 0.0 58.4 -17.20268 -17.20268 -17.20240 -17.82693 0.0000 0.0000 -0.0117 *******
4728 0.00003 0.0 55.6 -17.20266 -17.20266 -17.20240 -17.82694 0.0000 0.0000 -0.0117 *******
4729 0.00003 0.0 52.8 -17.20265 -17.20265 -17.20240 -17.82696 0.0000 0.0000 -0.0118 *******
4730 0.00003 0.0 50.1 -17.20263 -17.20263 -17.20240 -17.82698 0.0000 0.0000 -0.0118 *******
4731 0.00003 0.0 47.4 -17.20262 -17.20262 -17.20240 -17.82699 0.0000 0.0000 -0.0119 *******
4732 0.00003 0.0 44.8 -17.20261 -17.20261 -17.20239 -17.82701 0.0000 0.0000 -0.0119 *******
4733 0.00002 0.0 42.2 -17.20259 -17.20259 -17.20239 -17.82702 0.0000 0.0000 -0.0120 *******
4734 0.00002 0.0 39.7 -17.20258 -17.20258 -17.20239 -17.82704 0.0000 0.0000 -0.0120 *******
4735 0.00002 0.0 37.2 -17.20257 -17.20257 -17.20239 -17.82705 0.0000 0.0000 -0.0121 *******
4736 0.00002 0.0 34.9 -17.20256 -17.20256 -17.20239 -17.82707 0.0000 0.0000 -0.0121 *******
4737 0.00002 0.0 32.7 -17.20255 -17.20255 -17.20239 -17.82708 0.0000 0.0000 -0.0121 *******
4738 0.00002 0.0 30.5 -17.20254 -17.20254 -17.20239 -17.82709 0.0000 0.0000 -0.0122 *******
4739 0.00002 0.0 28.5 -17.20253 -17.20253 -17.20239 -17.82710 0.0000 0.0000 -0.0122 *******
* Physical Quantities at step: 4740
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20252 Hartree a.u.
kinetic energy = 7.84742 Hartree a.u.
electrostatic energy = -22.94103 Hartree a.u.
esr = 0.12009 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41481 Hartree a.u.
n-l pseudopotential energy = 4.50581 Hartree a.u.
exchange-correlation energy = -4.19990 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.58 -11.91 -8.91 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.948433E+00 0.112593E+00 0.151733E+01
H 0.585246E+00 -0.159225E+01 -0.682654E+00
O -0.404186E+00 -0.383284E+00 0.334487E+00
ATOMIC_VELOCITIES
H 0.149851E-03 0.875112E-04 -0.207837E-03
H 0.164064E-03 -0.205845E-04 0.174641E-03
O -0.197762E-04 -0.421629E-05 0.209133E-05
Forces acting on atoms (au):
H -0.915534E-02 0.544947E-02 0.744571E-02
H -0.110963E-01 -0.131021E-02 -0.824511E-02
O 0.158260E-01 -0.393725E-02 0.632485E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 12.68 1.8234
2 1.27 0.0276
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4740 0.00002 0.0 26.6 -17.20252 -17.20252 -17.20239 -17.82711 0.0000 0.0000 -0.0123 *******
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4741 0.00002 0.0 24.9 -17.20251 -17.20251 -17.20240 -17.82712 0.0000 0.0000 -0.0123 *******
4742 0.00002 0.0 23.3 -17.20251 -17.20251 -17.20240 -17.82713 0.0000 0.0000 -0.0124 *******
4743 0.00001 0.0 21.9 -17.20250 -17.20250 -17.20240 -17.82714 0.0000 0.0000 -0.0124 *******
4744 0.00001 0.0 20.7 -17.20250 -17.20250 -17.20240 -17.82715 0.0000 0.0000 -0.0125 *******
4745 0.00001 0.0 19.7 -17.20249 -17.20249 -17.20240 -17.82716 0.0000 0.0000 -0.0125 *******
4746 0.00001 0.0 18.9 -17.20249 -17.20249 -17.20240 -17.82717 0.0000 0.0000 -0.0126 *******
4747 0.00001 0.0 18.3 -17.20248 -17.20248 -17.20240 -17.82718 0.0000 0.0000 -0.0126 *******
4748 0.00001 0.0 17.9 -17.20248 -17.20248 -17.20240 -17.82718 0.0000 0.0000 -0.0127 *******
4749 0.00001 0.0 17.8 -17.20248 -17.20248 -17.20240 -17.82719 0.0000 0.0000 -0.0127 *******
4750 0.00001 0.0 18.0 -17.20248 -17.20248 -17.20240 -17.82720 0.0000 0.0000 -0.0127 *******
4751 0.00001 0.0 18.4 -17.20248 -17.20248 -17.20239 -17.82720 0.0000 0.0000 -0.0128 *******
4752 0.00001 0.0 19.2 -17.20248 -17.20248 -17.20239 -17.82721 0.0000 0.0000 -0.0128 *******
4753 0.00001 0.0 20.3 -17.20249 -17.20249 -17.20239 -17.82721 0.0000 0.0000 -0.0129 *******
4754 0.00001 0.0 21.7 -17.20249 -17.20249 -17.20239 -17.82722 0.0000 0.0000 -0.0129 *******
4755 0.00001 0.0 23.5 -17.20249 -17.20249 -17.20238 -17.82722 0.0000 0.0000 -0.0130 *******
4756 0.00001 0.0 25.6 -17.20250 -17.20250 -17.20238 -17.82723 0.0000 0.0000 -0.0130 *******
4757 0.00001 0.0 28.1 -17.20251 -17.20251 -17.20237 -17.82723 0.0000 0.0000 -0.0131 *******
4758 0.00001 0.0 31.1 -17.20251 -17.20251 -17.20237 -17.82724 0.0000 0.0000 -0.0131 *******
4759 0.00001 0.0 34.4 -17.20252 -17.20252 -17.20236 -17.82724 0.0000 0.0000 -0.0132 *******
4760 0.00001 0.0 38.2 -17.20253 -17.20253 -17.20235 -17.82724 0.0000 0.0000 -0.0132 *******
4761 0.00001 0.0 42.5 -17.20254 -17.20254 -17.20234 -17.82725 0.0000 0.0000 -0.0133 *******
4762 0.00001 0.0 47.3 -17.20255 -17.20255 -17.20233 -17.82725 0.0000 0.0000 -0.0133 *******
4763 0.00001 0.0 52.6 -17.20256 -17.20256 -17.20231 -17.82726 0.0000 0.0000 -0.0133 *******
4764 0.00001 0.0 58.4 -17.20258 -17.20258 -17.20230 -17.82726 0.0000 0.0000 -0.0134 *******
4765 0.00001 0.0 64.7 -17.20259 -17.20259 -17.20228 -17.82727 0.0000 0.0000 -0.0134 *******
4766 0.00001 0.0 71.7 -17.20260 -17.20260 -17.20226 -17.82728 0.0000 0.0000 -0.0135 *******
4767 0.00001 0.0 79.2 -17.20262 -17.20262 -17.20224 -17.82728 0.0000 0.0000 -0.0135 *******
4768 0.00001 0.0 87.4 -17.20263 -17.20263 -17.20222 -17.82729 0.0000 0.0000 -0.0136 *******
4769 0.00001 0.0 96.2 -17.20265 -17.20265 -17.20219 -17.82730 0.0000 0.0000 -0.0136 *******
* Physical Quantities at step: 4770
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20266 Hartree a.u.
kinetic energy = 7.84660 Hartree a.u.
electrostatic energy = -22.94147 Hartree a.u.
esr = 0.12014 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41433 Hartree a.u.
n-l pseudopotential energy = 4.50633 Hartree a.u.
exchange-correlation energy = -4.19980 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.57 -11.95 -8.89 -6.56
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.947441E+00 0.140996E+00 0.150624E+01
H 0.581065E+00 -0.159950E+01 -0.678813E+00
O -0.403860E+00 -0.384617E+00 0.334943E+00
ATOMIC_VELOCITIES
H -0.199073E-03 0.594417E-03 -0.244312E-04
H -0.293808E-03 -0.157347E-03 -0.115506E-03
O 0.310508E-04 -0.275348E-04 0.881586E-05
Forces acting on atoms (au):
H -0.369510E-02 -0.145465E-02 0.509346E-02
H -0.410418E-02 -0.365428E-04 -0.453486E-02
O 0.112201E-01 -0.144422E-02 0.663872E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 50.09 1.8015
2 5.53 0.0272
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4770 0.00002 0.0 105.7 -17.20266 -17.20266 -17.20216 -17.82731 0.0000 0.0000 -0.0137 *******
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4771 0.00002 0.0 115.9 -17.20268 -17.20268 -17.20213 -17.82732 0.0000 0.0000 -0.0137 *******
4772 0.00002 0.0 126.8 -17.20270 -17.20270 -17.20210 -17.82733 0.0000 0.0000 -0.0137 *******
4773 0.00002 0.0 138.5 -17.20272 -17.20272 -17.20206 -17.82734 0.0000 0.0000 -0.0138 *******
4774 0.00002 0.0 151.0 -17.20273 -17.20273 -17.20202 -17.82735 0.0000 0.0000 -0.0138 *******
4775 0.00003 0.0 164.2 -17.20275 -17.20275 -17.20197 -17.82737 0.0000 0.0000 -0.0139 *******
4776 0.00003 0.0 178.3 -17.20277 -17.20277 -17.20192 -17.82738 0.0000 0.0000 -0.0139 *******
4777 0.00003 0.0 193.3 -17.20279 -17.20279 -17.20187 -17.82740 0.0000 0.0000 -0.0139 *******
4778 0.00004 0.0 209.1 -17.20280 -17.20280 -17.20181 -17.82742 0.0000 0.0000 -0.0140 *******
4779 0.00004 0.0 225.9 -17.20282 -17.20282 -17.20175 -17.82744 0.0000 0.0000 -0.0140 *******
4780 0.00004 0.0 243.6 -17.20284 -17.20284 -17.20168 -17.82746 0.0000 0.0000 -0.0140 *******
4781 0.00005 0.0 262.3 -17.20286 -17.20286 -17.20161 -17.82749 0.0000 0.0000 -0.0141 *******
4782 0.00005 0.0 282.0 -17.20287 -17.20287 -17.20153 -17.82752 0.0000 0.0000 -0.0141 *******
4783 0.00006 0.0 302.7 -17.20289 -17.20289 -17.20145 -17.82755 0.0000 0.0000 -0.0141 *******
4784 0.00006 0.0 324.5 -17.20290 -17.20290 -17.20136 -17.82758 0.0000 0.0000 -0.0142 *******
4785 0.00006 0.0 347.4 -17.20292 -17.20292 -17.20127 -17.82762 0.0000 0.0000 -0.0142 *******
4786 0.00007 0.0 371.4 -17.20293 -17.20293 -17.20117 -17.82766 0.0000 0.0000 -0.0142 *******
4787 0.00008 0.0 396.5 -17.20294 -17.20294 -17.20106 -17.82770 0.0000 0.0000 -0.0142 *******
4788 0.00008 0.0 422.8 -17.20295 -17.20295 -17.20094 -17.82774 0.0000 0.0000 -0.0143 *******
4789 0.00009 0.0 450.4 -17.20296 -17.20296 -17.20082 -17.82779 0.0000 0.0000 -0.0143 *******
4790 0.00009 0.0 479.1 -17.20297 -17.20297 -17.20069 -17.82784 0.0000 0.0000 -0.0143 *******
4791 0.00010 0.0 509.2 -17.20297 -17.20297 -17.20055 -17.82790 0.0000 0.0000 -0.0143 *******
4792 0.00011 0.0 540.4 -17.20297 -17.20297 -17.20041 -17.82796 0.0000 0.0000 -0.0143 *******
4793 0.00012 0.0 573.0 -17.20297 -17.20297 -17.20025 -17.82803 0.0000 0.0000 -0.0143 *******
4794 0.00012 0.0 607.0 -17.20297 -17.20297 -17.20009 -17.82810 0.0000 0.0000 -0.0144 *******
4795 0.00013 0.0 642.2 -17.20296 -17.20296 -17.19991 -17.82817 0.0000 0.0000 -0.0144 *******
4796 0.00014 0.0 678.8 -17.20296 -17.20296 -17.19973 -17.82825 0.0000 0.0000 -0.0144 *******
4797 0.00015 0.0 716.8 -17.20294 -17.20294 -17.19954 -17.82833 0.0000 0.0000 -0.0144 *******
4798 0.00016 0.0 756.2 -17.20293 -17.20293 -17.19934 -17.82842 0.0000 0.0000 -0.0144 *******
4799 0.00017 0.0 797.0 -17.20291 -17.20291 -17.19912 -17.82852 0.0000 0.0000 -0.0144 *******
* Physical Quantities at step: 4800
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20289 Hartree a.u.
kinetic energy = 7.84445 Hartree a.u.
electrostatic energy = -22.94634 Hartree a.u.
esr = 0.12045 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.41232 Hartree a.u.
n-l pseudopotential energy = 4.51178 Hartree a.u.
exchange-correlation energy = -4.20046 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.47 -12.21 -8.63 -6.53
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.906686E+00 0.230031E+00 0.151339E+01
H 0.525190E+00 -0.162322E+01 -0.707236E+00
O -0.397773E+00 -0.388732E+00 0.336283E+00
ATOMIC_VELOCITIES
H -0.745798E-03 0.144533E-02 0.166337E-03
H -0.988227E-03 -0.377703E-03 -0.526630E-03
O 0.109241E-03 -0.672590E-04 0.226980E-04
Forces acting on atoms (au):
H 0.708487E-02 -0.177602E-01 -0.202309E-02
H 0.106289E-01 0.480895E-02 0.539563E-02
O -0.524392E-03 0.459073E-02 -0.115253E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 393.54 1.6873
2 52.11 0.0251
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4800 0.00018 0.0 839.2 -17.20289 -17.20289 -17.19890 -17.82862 0.0000 0.0000 -0.0144 *******
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4801 0.00019 0.0 882.8 -17.20286 -17.20286 -17.19867 -17.82873 0.0000 0.0000 -0.0144 *******
4802 0.00020 0.0 927.8 -17.20283 -17.20283 -17.19842 -17.82885 0.0000 0.0000 -0.0144 *******
4803 0.00021 0.0 974.1 -17.20279 -17.20279 -17.19816 -17.82897 0.0000 0.0000 -0.0144 *******
4804 0.00023 0.0 1021.9 -17.20275 -17.20275 -17.19790 -17.82910 0.0000 0.0000 -0.0144 *******
4805 0.00024 0.0 1071.1 -17.20270 -17.20270 -17.19762 -17.82923 0.0000 0.0000 -0.0143 *******
4806 0.00025 0.0 1121.6 -17.20265 -17.20265 -17.19732 -17.82937 0.0000 0.0000 -0.0143 *******
4807 0.00026 0.0 1173.4 -17.20259 -17.20259 -17.19702 -17.82952 0.0000 0.0000 -0.0143 *******
4808 0.00028 0.0 1226.5 -17.20253 -17.20253 -17.19670 -17.82968 0.0000 0.0000 -0.0143 *******
4809 0.00029 0.0 1280.9 -17.20246 -17.20246 -17.19637 -17.82985 0.0000 0.0000 -0.0143 *******
4810 0.00031 0.0 1336.5 -17.20238 -17.20238 -17.19603 -17.83002 0.0000 0.0000 -0.0142 *******
4811 0.00032 0.0 1393.2 -17.20230 -17.20230 -17.19568 -17.83021 0.0000 0.0000 -0.0142 *******
4812 0.00034 0.0 1451.1 -17.20220 -17.20220 -17.19531 -17.83040 0.0000 0.0000 -0.0142 *******
4813 0.00035 0.0 1509.9 -17.20211 -17.20211 -17.19493 -17.83060 0.0000 0.0000 -0.0141 *******
4814 0.00037 0.0 1569.8 -17.20200 -17.20200 -17.19454 -17.83082 0.0000 0.0000 -0.0141 *******
4815 0.00039 0.0 1630.5 -17.20189 -17.20189 -17.19414 -17.83104 0.0000 0.0000 -0.0140 *******
4816 0.00040 0.0 1691.9 -17.20177 -17.20177 -17.19373 -17.83127 0.0000 0.0000 -0.0140 *******
4817 0.00042 0.0 1754.0 -17.20164 -17.20164 -17.19330 -17.83151 0.0000 0.0000 -0.0139 *******
4818 0.00044 0.0 1816.7 -17.20150 -17.20150 -17.19287 -17.83176 0.0000 0.0000 -0.0139 *******
4819 0.00046 0.0 1879.8 -17.20135 -17.20135 -17.19242 -17.83203 0.0000 0.0000 -0.0138 *******
4820 0.00048 0.0 1943.2 -17.20120 -17.20120 -17.19197 -17.83230 0.0000 0.0000 -0.0137 *******
4821 0.00049 0.0 2006.8 -17.20103 -17.20103 -17.19150 -17.83259 0.0000 0.0000 -0.0137 *******
4822 0.00051 0.0 2070.4 -17.20086 -17.20086 -17.19102 -17.83288 0.0000 0.0000 -0.0136 *******
4823 0.00053 0.0 2133.8 -17.20067 -17.20067 -17.19054 -17.83319 0.0000 0.0000 -0.0135 *******
4824 0.00055 0.0 2196.9 -17.20048 -17.20048 -17.19005 -17.83351 0.0000 0.0000 -0.0134 *******
4825 0.00057 0.0 2259.5 -17.20028 -17.20028 -17.18955 -17.83384 0.0000 0.0000 -0.0133 *******
4826 0.00059 0.0 2321.4 -17.20007 -17.20007 -17.18905 -17.83419 0.0000 0.0000 -0.0132 *******
4827 0.00061 0.0 2382.4 -17.19985 -17.19985 -17.18854 -17.83454 0.0000 0.0000 -0.0132 *******
4828 0.00063 0.0 2442.4 -17.19962 -17.19962 -17.18802 -17.83491 0.0000 0.0000 -0.0131 *******
4829 0.00065 0.0 2501.2 -17.19938 -17.19938 -17.18750 -17.83529 0.0000 0.0000 -0.0130 *******
* Physical Quantities at step: 4830
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.19914 Hartree a.u.
kinetic energy = 7.83701 Hartree a.u.
electrostatic energy = -22.95620 Hartree a.u.
esr = 0.12003 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40293 Hartree a.u.
n-l pseudopotential energy = 4.52321 Hartree a.u.
exchange-correlation energy = -4.20023 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.27 -12.68 -8.09 -6.47
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.807430E+00 0.407577E+00 0.152678E+01
H 0.399901E+00 -0.166557E+01 -0.770930E+00
O -0.383627E+00 -0.397249E+00 0.339452E+00
ATOMIC_VELOCITIES
H -0.146043E-02 0.246938E-02 0.349100E-04
H -0.175900E-02 -0.523172E-03 -0.834513E-03
O 0.202820E-03 -0.122608E-03 0.503739E-04
Forces acting on atoms (au):
H 0.230679E-01 -0.425085E-01 -0.999122E-02
H 0.318753E-01 0.118321E-01 0.180527E-01
O -0.221710E-01 0.165047E-01 -0.303105E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1189.10 1.4775
2 180.23 0.0209
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4830 0.00067 0.0 2558.4 -17.19914 -17.19914 -17.18699 -17.83568 0.0000 0.0000 -0.0129 *******
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restart file written in 0.813 sec.
4831 0.00069 0.0 2614.0 -17.19888 -17.19888 -17.18646 -17.83608 0.0000 0.0000 -0.0127 *******
4832 0.00071 0.0 2667.7 -17.19862 -17.19862 -17.18594 -17.83650 0.0000 0.0000 -0.0126 *******
4833 0.00073 0.0 2719.3 -17.19834 -17.19834 -17.18543 -17.83692 0.0000 0.0000 -0.0125 *******
4834 0.00075 0.0 2768.7 -17.19806 -17.19806 -17.18491 -17.83736 0.0000 0.0000 -0.0124 *******
4835 0.00077 0.0 2815.5 -17.19777 -17.19777 -17.18440 -17.83782 0.0000 0.0000 -0.0123 *******
4836 0.00079 0.0 2859.6 -17.19747 -17.19747 -17.18389 -17.83828 0.0000 0.0000 -0.0122 *******
4837 0.00081 0.0 2900.8 -17.19717 -17.19717 -17.18339 -17.83875 0.0000 0.0000 -0.0120 *******
4838 0.00083 0.0 2939.0 -17.19685 -17.19685 -17.18289 -17.83923 0.0000 0.0000 -0.0119 *******
4839 0.00084 0.0 2973.9 -17.19653 -17.19653 -17.18241 -17.83973 0.0000 0.0000 -0.0118 *******
4840 0.00086 0.0 3005.4 -17.19621 -17.19621 -17.18193 -17.84023 0.0000 0.0000 -0.0117 *******
4841 0.00088 0.0 3033.3 -17.19587 -17.19587 -17.18147 -17.84075 0.0000 0.0000 -0.0115 *******
4842 0.00089 0.0 3057.5 -17.19554 -17.19554 -17.18101 -17.84128 0.0000 0.0000 -0.0114 *******
4843 0.00091 0.0 3077.9 -17.19519 -17.19519 -17.18057 -17.84181 0.0000 0.0000 -0.0112 *******
4844 0.00092 0.0 3094.4 -17.19485 -17.19485 -17.18015 -17.84235 0.0000 0.0000 -0.0111 *******
4845 0.00093 0.0 3106.9 -17.19450 -17.19450 -17.17974 -17.84291 0.0000 0.0000 -0.0110 *******
4846 0.00095 0.0 3115.3 -17.19414 -17.19414 -17.17934 -17.84347 0.0000 0.0000 -0.0108 *******
4847 0.00096 0.0 3119.6 -17.19378 -17.19378 -17.17897 -17.84403 0.0000 0.0000 -0.0107 *******
4848 0.00097 0.0 3119.8 -17.19343 -17.19343 -17.17861 -17.84461 0.0000 0.0000 -0.0106 *******
4849 0.00098 0.0 3115.9 -17.19306 -17.19306 -17.17826 -17.84519 0.0000 0.0000 -0.0104 *******
4850 0.00098 0.0 3107.9 -17.19270 -17.19270 -17.17794 -17.84577 0.0000 0.0000 -0.0103 *******
4851 0.00099 0.0 3095.7 -17.19234 -17.19234 -17.17764 -17.84637 0.0000 0.0000 -0.0101 *******
4852 0.00100 0.0 3079.6 -17.19198 -17.19198 -17.17735 -17.84696 0.0000 0.0000 -0.0100 *******
4853 0.00100 0.0 3059.6 -17.19162 -17.19162 -17.17709 -17.84756 0.0000 0.0000 -0.0099 *******
4854 0.00101 0.0 3035.8 -17.19126 -17.19126 -17.17684 -17.84816 0.0000 0.0000 -0.0097 *******
4855 0.00101 0.0 3008.3 -17.19091 -17.19091 -17.17662 -17.84877 0.0000 0.0000 -0.0096 *******
4856 0.00101 0.0 2977.3 -17.19055 -17.19055 -17.17641 -17.84937 0.0000 0.0000 -0.0095 *******
4857 0.00101 0.0 2942.9 -17.19021 -17.19021 -17.17623 -17.84998 0.0000 0.0000 -0.0093 *******
4858 0.00101 0.0 2905.2 -17.18986 -17.18986 -17.17606 -17.85059 0.0000 0.0000 -0.0092 *******
4859 0.00101 0.0 2864.6 -17.18952 -17.18952 -17.17591 -17.85119 0.0000 0.0000 -0.0091 *******
* Physical Quantities at step: 4860
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18918 Hartree a.u.
kinetic energy = 7.82565 Hartree a.u.
electrostatic energy = -22.96701 Hartree a.u.
esr = 0.12011 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.38964 Hartree a.u.
n-l pseudopotential energy = 4.54012 Hartree a.u.
exchange-correlation energy = -4.19831 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.08 -13.19 -7.47 -6.41
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.658038E+00 0.646286E+00 0.149785E+01
H 0.233817E+00 -0.170429E+01 -0.840082E+00
O -0.363752E+00 -0.409848E+00 0.345632E+00
ATOMIC_VELOCITIES
H -0.169273E-02 0.257350E-02 -0.779291E-03
H -0.170038E-02 -0.253280E-03 -0.593720E-03
O 0.213761E-03 -0.146171E-03 0.864978E-04
Forces acting on atoms (au):
H 0.361155E-01 -0.571738E-01 -0.804649E-02
H 0.455274E-01 0.134655E-01 0.208685E-01
O -0.514666E-01 0.296813E-01 -0.544001E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1296.19 1.2539
2 228.85 0.0155
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4860 0.00101 0.0 2821.2 -17.18918 -17.18918 -17.17578 -17.85180 0.0000 0.0000 -0.0090 *******
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4861 0.00100 0.0 2775.2 -17.18886 -17.18886 -17.17567 -17.85240 0.0000 0.0000 -0.0088 *******
4862 0.00100 0.0 2726.9 -17.18853 -17.18853 -17.17558 -17.85300 0.0000 0.0000 -0.0087 *******
4863 0.00099 0.0 2676.4 -17.18822 -17.18822 -17.17551 -17.85360 0.0000 0.0000 -0.0086 *******
4864 0.00098 0.0 2624.0 -17.18791 -17.18791 -17.17545 -17.85420 0.0000 0.0000 -0.0085 *******
4865 0.00097 0.0 2569.9 -17.18761 -17.18761 -17.17540 -17.85479 0.0000 0.0000 -0.0084 *******
4866 0.00096 0.0 2514.5 -17.18732 -17.18732 -17.17537 -17.85537 0.0000 0.0000 -0.0083 *******
4867 0.00095 0.0 2457.9 -17.18703 -17.18703 -17.17536 -17.85595 0.0000 0.0000 -0.0082 *******
4868 0.00094 0.0 2400.3 -17.18676 -17.18676 -17.17535 -17.85652 0.0000 0.0000 -0.0081 *******
4869 0.00093 0.0 2342.1 -17.18649 -17.18649 -17.17537 -17.85709 0.0000 0.0000 -0.0080 *******
4870 0.00092 0.0 2283.5 -17.18623 -17.18623 -17.17539 -17.85765 0.0000 0.0000 -0.0079 *******
4871 0.00090 0.0 2224.6 -17.18599 -17.18599 -17.17542 -17.85820 0.0000 0.0000 -0.0078 *******
4872 0.00089 0.0 2165.7 -17.18575 -17.18575 -17.17546 -17.85874 0.0000 0.0000 -0.0077 *******
4873 0.00088 0.0 2107.1 -17.18552 -17.18552 -17.17551 -17.85928 0.0000 0.0000 -0.0077 *******
4874 0.00086 0.0 2048.9 -17.18531 -17.18531 -17.17557 -17.85980 0.0000 0.0000 -0.0076 *******
4875 0.00085 0.0 1991.3 -17.18510 -17.18510 -17.17564 -17.86032 0.0000 0.0000 -0.0075 *******
4876 0.00083 0.0 1934.5 -17.18491 -17.18491 -17.17572 -17.86083 0.0000 0.0000 -0.0074 *******
4877 0.00081 0.0 1878.8 -17.18472 -17.18472 -17.17580 -17.86133 0.0000 0.0000 -0.0074 *******
4878 0.00080 0.0 1824.2 -17.18455 -17.18455 -17.17588 -17.86181 0.0000 0.0000 -0.0073 *******
4879 0.00078 0.0 1771.0 -17.18438 -17.18438 -17.17597 -17.86229 0.0000 0.0000 -0.0072 *******
4880 0.00077 0.0 1719.2 -17.18423 -17.18423 -17.17607 -17.86276 0.0000 0.0000 -0.0072 *******
4881 0.00075 0.0 1669.1 -17.18409 -17.18409 -17.17616 -17.86322 0.0000 0.0000 -0.0071 *******
4882 0.00073 0.0 1620.7 -17.18396 -17.18396 -17.17626 -17.86367 0.0000 0.0000 -0.0071 *******
4883 0.00072 0.0 1574.1 -17.18384 -17.18384 -17.17636 -17.86411 0.0000 0.0000 -0.0070 *******
4884 0.00070 0.0 1529.6 -17.18373 -17.18373 -17.17647 -17.86454 0.0000 0.0000 -0.0070 *******
4885 0.00068 0.0 1487.1 -17.18363 -17.18363 -17.17657 -17.86496 0.0000 0.0000 -0.0069 *******
4886 0.00067 0.0 1446.7 -17.18355 -17.18355 -17.17667 -17.86537 0.0000 0.0000 -0.0069 *******
4887 0.00065 0.0 1408.6 -17.18347 -17.18347 -17.17678 -17.86577 0.0000 0.0000 -0.0069 *******
4888 0.00064 0.0 1372.8 -17.18340 -17.18340 -17.17688 -17.86616 0.0000 0.0000 -0.0068 *******
4889 0.00062 0.0 1339.4 -17.18335 -17.18335 -17.17698 -17.86654 0.0000 0.0000 -0.0068 *******
* Physical Quantities at step: 4890
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18330 Hartree a.u.
kinetic energy = 7.83181 Hartree a.u.
electrostatic energy = -22.97053 Hartree a.u.
esr = 0.12874 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.40289 Hartree a.u.
n-l pseudopotential energy = 4.56059 Hartree a.u.
exchange-correlation energy = -4.20227 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.14 -13.56 -7.22 -6.44
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.536687E+00 0.833797E+00 0.138314E+01
H 0.132163E+00 -0.170348E+01 -0.869584E+00
O -0.349703E+00 -0.421712E+00 0.354717E+00
ATOMIC_VELOCITIES
H -0.845189E-03 0.153459E-02 -0.171055E-02
H -0.425136E-03 0.260429E-03 -0.995503E-04
O 0.800287E-04 -0.113084E-03 0.114034E-03
Forces acting on atoms (au):
H 0.367434E-01 -0.413295E-01 0.724681E-02
H 0.379304E-01 0.505087E-02 0.815383E-02
O -0.680698E-01 0.228416E-01 -0.665080E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 604.77 1.0984
2 98.84 0.0114
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4890 0.00061 0.0 1308.4 -17.18330 -17.18330 -17.17709 -17.86691 0.0000 0.0000 -0.0068 *******
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restart file written in 0.773 sec.
4891 0.00059 0.0 1279.9 -17.18327 -17.18327 -17.17719 -17.86728 0.0000 0.0000 -0.0067 *******
4892 0.00058 0.0 1253.9 -17.18324 -17.18324 -17.17729 -17.86763 0.0000 0.0000 -0.0067 *******
4893 0.00057 0.0 1230.4 -17.18323 -17.18323 -17.17738 -17.86798 0.0000 0.0000 -0.0067 *******
4894 0.00055 0.0 1209.6 -17.18322 -17.18322 -17.17748 -17.86832 0.0000 0.0000 -0.0067 *******
4895 0.00054 0.0 1191.4 -17.18323 -17.18323 -17.17757 -17.86865 0.0000 0.0000 -0.0066 *******
4896 0.00053 0.0 1175.8 -17.18324 -17.18324 -17.17766 -17.86898 0.0000 0.0000 -0.0066 *******
4897 0.00052 0.0 1162.8 -17.18327 -17.18327 -17.17775 -17.86929 0.0000 0.0000 -0.0066 *******
4898 0.00051 0.0 1152.6 -17.18331 -17.18331 -17.17783 -17.86960 0.0000 0.0000 -0.0066 *******
4899 0.00050 0.0 1145.0 -17.18335 -17.18335 -17.17791 -17.86991 0.0000 0.0000 -0.0066 *******
4900 0.00049 0.0 1140.2 -17.18340 -17.18340 -17.17799 -17.87021 0.0000 0.0000 -0.0065 *******
4901 0.00048 0.0 1138.0 -17.18347 -17.18347 -17.17806 -17.87050 0.0000 0.0000 -0.0065 *******
4902 0.00047 0.0 1138.5 -17.18354 -17.18354 -17.17813 -17.87079 0.0000 0.0000 -0.0065 *******
4903 0.00047 0.0 1141.7 -17.18362 -17.18362 -17.17820 -17.87108 0.0000 0.0000 -0.0065 *******
4904 0.00046 0.0 1147.6 -17.18371 -17.18371 -17.17826 -17.87136 0.0000 0.0000 -0.0064 *******
4905 0.00046 0.0 1156.2 -17.18382 -17.18382 -17.17833 -17.87164 0.0000 0.0000 -0.0064 *******
4906 0.00045 0.0 1167.4 -17.18393 -17.18393 -17.17838 -17.87191 0.0000 0.0000 -0.0064 *******
4907 0.00045 0.0 1181.2 -17.18405 -17.18405 -17.17844 -17.87218 0.0000 0.0000 -0.0064 *******
4908 0.00045 0.0 1197.7 -17.18418 -17.18418 -17.17849 -17.87245 0.0000 0.0000 -0.0064 *******
4909 0.00044 0.0 1216.7 -17.18431 -17.18431 -17.17853 -17.87272 0.0000 0.0000 -0.0063 *******
4910 0.00044 0.0 1238.3 -17.18446 -17.18446 -17.17858 -17.87298 0.0000 0.0000 -0.0063 *******
4911 0.00044 0.0 1262.4 -17.18461 -17.18461 -17.17862 -17.87325 0.0000 0.0000 -0.0063 *******
4912 0.00044 0.0 1288.9 -17.18477 -17.18477 -17.17865 -17.87351 0.0000 0.0000 -0.0063 *******
4913 0.00044 0.0 1317.8 -17.18495 -17.18495 -17.17869 -17.87378 0.0000 0.0000 -0.0062 *******
4914 0.00044 0.0 1349.0 -17.18512 -17.18512 -17.17872 -17.87404 0.0000 0.0000 -0.0062 *******
4915 0.00045 0.0 1382.5 -17.18531 -17.18531 -17.17875 -17.87431 0.0000 0.0000 -0.0062 *******
4916 0.00045 0.0 1418.1 -17.18551 -17.18551 -17.17877 -17.87457 0.0000 0.0000 -0.0061 *******
4917 0.00045 0.0 1455.8 -17.18571 -17.18571 -17.17880 -17.87484 0.0000 0.0000 -0.0061 *******
4918 0.00046 0.0 1495.5 -17.18592 -17.18592 -17.17882 -17.87512 0.0000 0.0000 -0.0060 *******
4919 0.00046 0.0 1537.0 -17.18614 -17.18614 -17.17884 -17.87539 0.0000 0.0000 -0.0060 *******
* Physical Quantities at step: 4920
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.18636 Hartree a.u.
kinetic energy = 7.85800 Hartree a.u.
electrostatic energy = -22.97132 Hartree a.u.
esr = 0.13885 Hartree a.u.
eself = 29.52173 Hartree a.u.
pseudopotential energy = -2.43069 Hartree a.u.
n-l pseudopotential energy = 4.57018 Hartree a.u.
exchange-correlation energy = -4.21255 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.26 -13.55 -7.35 -6.46
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
System Density [g/cm^3] : 0.2019
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
ATOMIC_POSITIONS
H 0.524031E+00 0.934138E+00 0.120452E+01
H 0.166394E+00 -0.166306E+01 -0.872408E+00
O -0.351062E+00 -0.430580E+00 0.366147E+00
ATOMIC_VELOCITIES
H 0.597705E-03 0.795393E-03 -0.218953E-02
H 0.116916E-02 0.619316E-03 -0.367450E-04
O -0.111310E-03 -0.891247E-04 0.140252E-03
Forces acting on atoms (au):
H 0.223454E-01 -0.196234E-01 0.187316E-01
H 0.165124E-01 -0.612117E-03 -0.893971E-03
O -0.515844E-01 0.643699E-02 -0.302034E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 728.75 0.9959
2 122.81 0.0088
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4920 0.00047 0.0 1580.3 -17.18636 -17.18636 -17.17886 -17.87567 0.0000 0.0000 -0.0060 *******
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restart file written in 1.503 sec.
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