scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/cptests/si-vbc-lda.ref2

437 lines
20 KiB
Plaintext
Raw Blame History

=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.2CVS - Sat Mar 14 02:50:54 CET 2009
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: 8: 1: 0 21Mar2010
Serial Build
Job Title: Silicon vbc
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 50
Print out every 50 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 800.00
emass cut-off = 2.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 31117.79 [AU]
ibrav = 14
alat = 10.60000000
a1 = 10.60000000 0.00000000 0.00000000
a2 = 0.00000000 10.60000000 0.00000000
a3 = 0.00000000 0.00000000 10.60000000
b1 = 0.09433962 0.00000000 0.00000000
b2 = 0.00000000 0.09433962 0.00000000
b3 = 0.00000000 0.00000000 0.09433962
omega = 1191.01600000
Energy Cut-offs
---------------
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
modified kinetic energy functional, with parameters:
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
NOTA BENE: refg, mmx = 0.050000 2560
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 32, of States = 16
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND ZUNGER
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Initial random displacement of ionic coordinates
specie amplitude
1 0.100000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
0.000000 0.000000 0.000000
0.000000 5.300000 5.300000
5.300000 0.000000 5.300000
5.300000 5.300000 0.000000
2.650000 2.650000 2.650000
2.650000 7.950000 7.950000
7.950000 2.650000 7.950000
7.950000 7.950000 2.650000
Ionic position will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 289, nstw = 73, nsts = 289
n.st n.stw n.sts n.g n.gw n.gs
min 577 145 577 10395 1309 10395
max 577 145 577 10395 1309 10395
577 145 577 10395 1309 10395
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3l = 27
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3sl = 27
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
12 12 12 12 12 12 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
Local number of cell to store the grid ( nnrx ) = 1728
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
655 655 655 655.00
Small box Mesh
ngb = 448 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.500000E+00 0.500000E+00
Si 0.500000E+00 0.000000E+00 0.500000E+00
Si 0.500000E+00 0.500000E+00 0.000000E+00
Si 0.250000E+00 0.250000E+00 0.250000E+00
Si 0.250000E+00 0.750000E+00 0.750000E+00
Si 0.750000E+00 0.250000E+00 0.750000E+00
Si 0.750000E+00 0.750000E+00 0.250000E+00
ibrav = 14 cell parameters
10.60000 0.00000 0.00000
0.00000 10.60000 0.00000
0.00000 0.00000 10.60000
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
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
reading restart file: /scratch/daily_test/espresso/tmp//si_50.save
restart file read in 0.015 sec.
Randomization of SCALED ionic coordinates
Species 1 atoms = 8
Old Positions New Positions
0.000000 0.000000 0.000000 -0.001316 -0.001836 0.004084
0.000000 0.500000 0.500000 0.002162 0.500485 0.499564
0.500000 0.000000 0.500000 0.496402 0.000534 0.501639
0.500000 0.500000 0.000000 0.497547 0.504549 -0.001038
0.250000 0.250000 0.250000 0.254071 0.251884 0.254200
0.250000 0.750000 0.750000 0.249961 0.753345 0.748679
0.750000 0.250000 0.750000 0.748110 0.250646 0.746835
0.750000 0.750000 0.250000 0.747664 0.753464 0.252186
Electronic velocities set to zero
formf: eself= 63.83076
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
Delta V(G=0): 0.054021Ry, 1.469977eV
WARNING setting to ZERO ions, electrons and cell velocities without
setting to ZERO all velocities could generate meaningles trajectories
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
201 0.00134 0.0 0.0 -31.14256 -31.14256 -31.14256 -31.14122 0.0000 0.0000 0.0000 0.0000
202 0.00436 0.0 0.0 -31.14751 -31.14751 -31.14751 -31.14316 0.0000 0.0000 0.0000 0.0000
203 0.00585 0.0 0.0 -31.15150 -31.15150 -31.15150 -31.14565 0.0000 0.0000 0.0000 0.0000
204 0.00424 0.0 0.0 -31.15166 -31.15166 -31.15166 -31.14742 0.0000 0.0000 0.0000 0.0000
205 0.00187 0.0 0.0 -31.15010 -31.15010 -31.15010 -31.14823 0.0000 0.0000 0.0000 0.0000
206 0.00100 0.0 0.0 -31.14973 -31.14973 -31.14973 -31.14873 0.0000 0.0000 0.0000 0.0000
207 0.00145 0.0 0.0 -31.15086 -31.15086 -31.15086 -31.14941 0.0000 0.0000 0.0000 0.0000
208 0.00181 0.0 0.0 -31.15201 -31.15201 -31.15201 -31.15020 0.0000 0.0000 0.0000 0.0000
209 0.00146 0.0 0.0 -31.15226 -31.15226 -31.15226 -31.15080 0.0000 0.0000 0.0000 0.0000
210 0.00088 0.0 0.0 -31.15205 -31.15205 -31.15205 -31.15117 0.0000 0.0000 0.0000 0.0000
211 0.00062 0.0 0.0 -31.15208 -31.15208 -31.15208 -31.15146 0.0000 0.0000 0.0000 0.0000
212 0.00064 0.0 0.0 -31.15240 -31.15240 -31.15240 -31.15176 0.0000 0.0000 0.0000 0.0000
213 0.00062 0.0 0.0 -31.15265 -31.15265 -31.15265 -31.15203 0.0000 0.0000 0.0000 0.0000
214 0.00047 0.0 0.0 -31.15270 -31.15270 -31.15270 -31.15223 0.0000 0.0000 0.0000 0.0000
215 0.00032 0.0 0.0 -31.15269 -31.15269 -31.15269 -31.15237 0.0000 0.0000 0.0000 0.0000
216 0.00028 0.0 0.0 -31.15277 -31.15277 -31.15277 -31.15249 0.0000 0.0000 0.0000 0.0000
217 0.00027 0.0 0.0 -31.15289 -31.15289 -31.15289 -31.15262 0.0000 0.0000 0.0000 0.0000
218 0.00024 0.0 0.0 -31.15296 -31.15296 -31.15296 -31.15272 0.0000 0.0000 0.0000 0.0000
219 0.00018 0.0 0.0 -31.15297 -31.15297 -31.15297 -31.15279 0.0000 0.0000 0.0000 0.0000
220 0.00013 0.0 0.0 -31.15299 -31.15299 -31.15299 -31.15285 0.0000 0.0000 0.0000 0.0000
221 0.00012 0.0 0.0 -31.15303 -31.15303 -31.15303 -31.15291 0.0000 0.0000 0.0000 0.0000
222 0.00011 0.0 0.0 -31.15307 -31.15307 -31.15307 -31.15296 0.0000 0.0000 0.0000 0.0000
223 0.00009 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15300 0.0000 0.0000 0.0000 0.0000
224 0.00007 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15303 0.0000 0.0000 0.0000 0.0000
225 0.00005 0.0 0.0 -31.15310 -31.15310 -31.15310 -31.15305 0.0000 0.0000 0.0000 0.0000
226 0.00005 0.0 0.0 -31.15312 -31.15312 -31.15312 -31.15307 0.0000 0.0000 0.0000 0.0000
227 0.00004 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15309 0.0000 0.0000 0.0000 0.0000
228 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15311 0.0000 0.0000 0.0000 0.0000
229 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15312 0.0000 0.0000 0.0000 0.0000
230 0.00002 0.0 0.0 -31.15315 -31.15315 -31.15315 -31.15313 0.0000 0.0000 0.0000 0.0000
231 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
232 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
233 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
234 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
235 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
236 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
237 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
238 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
239 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
240 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
241 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
242 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
243 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
244 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
245 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
246 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
247 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
248 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
249 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 250
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
total energy = -31.15318 Hartree a.u.
kinetic energy = 12.29406 Hartree a.u.
electrostatic energy = -38.45965 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03713 Hartree a.u.
n-l pseudopotential energy = 7.53721 Hartree a.u.
exchange-correlation energy = -9.48767 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23
1.25 1.26 1.30 3.93 4.01 4.03
Allocated memory (kb) = 10496
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
0.00000000 10.60000000 0.00000000
0.00000000 0.00000000 10.60000000
System Density [g/cm^3] : 2.1136
Center of mass square displacement (a.u.): 0.000417
Total stress (GPa)
-0.80560395 0.08681737 -0.19364123
0.08681737 -0.79562540 -0.18039923
-0.19364115 -0.18039969 -0.80971548
ATOMIC_POSITIONS
Si -0.139478E-01 -0.194648E-01 0.432858E-01
Si 0.229173E-01 0.530514E+01 0.529538E+01
Si 0.526186E+01 0.566500E-02 0.531737E+01
Si 0.527399E+01 0.534822E+01 -0.110035E-01
Si 0.269315E+01 0.266997E+01 0.269452E+01
Si 0.264959E+01 0.798545E+01 0.793599E+01
Si 0.792997E+01 0.265684E+01 0.791645E+01
Si 0.792524E+01 0.798671E+01 0.267317E+01
ATOMIC_VELOCITIES
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
Si 0.172427E-02 0.600361E-02 -0.164212E-02
Si -0.115417E-02 0.213115E-02 -0.560284E-03
Si 0.417159E-02 0.151386E-02 -0.325247E-03
Si 0.353638E-02 -0.396134E-03 -0.116221E-02
Si -0.315734E-02 -0.133680E-02 -0.483543E-02
Si -0.495347E-02 -0.215937E-02 0.273161E-02
Si 0.108520E-02 -0.973213E-03 0.437963E-02
Si -0.129051E-02 -0.469772E-02 0.145356E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0018
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
250 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
restart file written in 0.029 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.58844 0.00058 (AU)
ekin : 12.96674 12.29563 (AU)
epot : -50.80654 -50.98546 (AU)
total energy : -30.28456 -31.15244 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -30.28456 -31.15244 (AU)
econs : -30.28456 -31.15244 (AU)
pressure : 12.42698 -0.78270 (Gpa)
volume : 1191.01600 1191.01600 (AU)
initialize : 0.26s CPU
total_time : 1.30s CPU ( 50 calls, 0.026 s avg)
formf : 0.02s CPU
rhoofr : 0.33s CPU ( 50 calls, 0.007 s avg)
vofrho : 0.34s CPU ( 50 calls, 0.007 s avg)
dforce : 0.39s CPU ( 400 calls, 0.001 s avg)
calphi : 0.00s CPU ( 50 calls, 0.000 s avg)
ortho : 0.03s CPU ( 50 calls, 0.001 s avg)
ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg)
rsg : 0.00s CPU ( 50 calls, 0.000 s avg)
rhoset : 0.01s CPU ( 50 calls, 0.000 s avg)
updatc : 0.00s CPU ( 50 calls, 0.000 s avg)
newd : 0.00s CPU ( 50 calls, 0.000 s avg)
calbec : 0.01s CPU ( 51 calls, 0.000 s avg)
prefor : 0.01s CPU ( 51 calls, 0.000 s avg)
strucf : 0.00s CPU
nlfl : 0.00s CPU ( 50 calls, 0.000 s avg)
nlfq : 0.04s CPU ( 50 calls, 0.001 s avg)
nlsm1 : 0.01s CPU ( 151 calls, 0.000 s avg)
nlsm2 : 0.04s CPU ( 50 calls, 0.001 s avg)
fft : 0.11s CPU ( 150 calls, 0.001 s avg)
ffts : 0.07s CPU ( 100 calls, 0.001 s avg)
fftw : 0.50s CPU ( 1200 calls, 0.000 s avg)
CP : 1.59s CPU time, 1.64s wall time
This run was terminated on: 8: 1: 1 21Mar2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink