mirror of https://gitlab.com/QEF/q-e.git
1211 lines
68 KiB
Plaintext
1211 lines
68 KiB
Plaintext
|
|
Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:54
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Serial multi-threaded version, running on 4 processor cores
|
|
|
|
Dumping input parameters
|
|
|
|
Reading input from sio2-us-lda-3.in
|
|
Message from routine read_cards :
|
|
DEPRECATED: no units specified in ATOMIC_POSITIONS card
|
|
Message from routine read_cards :
|
|
ATOMIC_POSITIONS: units set to bohr
|
|
|
|
Job Title: MD Simulation
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
|
|
file type is UPF v.1
|
|
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
|
|
Reading pseudopotential for specie # 2 from file :
|
|
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
|
|
file type is UPF v.1
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = 0 reset_counters
|
|
Number of MD Steps = 100
|
|
Print out every 10 MD Steps
|
|
Reads from unit = 92
|
|
Writes to unit = 93
|
|
MD Simulation time step = 12.00
|
|
Electronic fictitious mass (emass) = 700.00
|
|
emass cut-off = 3.00
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 1.00 [KBar]
|
|
wmass (calculated) = 49868.25 [AU]
|
|
ibrav = 8
|
|
alat = 9.28990000
|
|
a1 = 9.28990000 0.00000000 0.00000000
|
|
a2 = 0.00000000 16.09066419 0.00000000
|
|
a3 = 0.00000000 0.00000000 10.21470954
|
|
|
|
b1 = 0.10764379 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.06214784 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.09789804
|
|
omega = 1526.90153773
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
|
|
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
|
|
modified kinetic energy functional, with parameters:
|
|
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
|
|
NOTA BENE: refg, mmx = 0.050000 6000
|
|
Eigenvalues calculated without the kinetic term contribution
|
|
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
|
|
Electron dynamics with newton equations
|
|
Electron dynamics : the temperature is not controlled
|
|
|
|
Electronic states
|
|
-----------------
|
|
Number of Electrons= 96, of States = 48
|
|
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 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 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
|
|
-------------------------------------
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
Ions Simulation Parameters
|
|
--------------------------
|
|
Ions are allowed to move
|
|
Ions dynamics with newton equations
|
|
the temperature is computed for 54 degrees of freedom
|
|
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
|
3.188294 14.832370 1.228830
|
|
7.832315 6.787040 1.228830
|
|
2.074435 5.995380 4.737583
|
|
6.720314 14.042319 4.737583
|
|
3.963071 11.269898 7.878606
|
|
8.608021 3.222959 7.878606
|
|
3.963071 4.819153 9.146251
|
|
8.608021 12.864483 9.146251
|
|
3.187365 1.256681 5.580296
|
|
7.833244 9.302011 5.580296
|
|
2.075364 10.092062 2.073586
|
|
6.719385 2.046732 2.073586
|
|
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
|
|
0.288916 8.045330 3.404563
|
|
4.933866 0.000000 3.404563
|
|
2.133890 12.277174 -0.041880
|
|
6.778840 4.231844 -0.041880
|
|
2.133890 3.813486 6.852027
|
|
6.778840 11.858816 6.852027
|
|
Ionic position will be re-read from restart file
|
|
|
|
All atoms are allowed to move
|
|
Ionic temperature control via nose thermostat
|
|
|
|
|
|
ion dynamics with nose` temperature control:
|
|
temperature required = 300.00000 (kelvin)
|
|
NH chain length = 1
|
|
active degrees of freedom = 54
|
|
time steps per nose osc. = 516
|
|
|
|
|
|
nose` frequency(es) = 6.667
|
|
|
|
|
|
the requested type of NH chains is 0
|
|
total number of thermostats used 1 0 0
|
|
ionic degrees of freedom for each chain 54
|
|
|
|
|
|
nose` mass(es) for chain 1 = 99946.828
|
|
|
|
|
|
atom i (in sorted order) is assigned to this thermostat :
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
internal stress tensor calculated
|
|
Starting cell generated from CELLDM
|
|
Cell parameters will be re-read from restart file
|
|
Volume dynamics with newton equations
|
|
cell parameters dynamics with nose` temp. control
|
|
Constant PRESSURE Molecular dynamics:
|
|
External pressure (GPa) = 0.10
|
|
Volume mass = 49868.25
|
|
|
|
|
|
cell dynamics with nose` temperature control:
|
|
Kinetic energy required = 300.00000 (Kelvin)
|
|
time steps per nose osc. = 400
|
|
nose` frequency = 8.607 (THz)
|
|
nose` mass(es) = 9993.391
|
|
|
|
Verbosity: iverbosity = 1
|
|
|
|
|
|
|
|
Simulation dimensions initialization
|
|
------------------------------------
|
|
|
|
unit vectors of full simulation cell
|
|
in real space: in reciprocal space (units 2pi/alat):
|
|
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
|
|
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 1783 951 239 47285 18431 2305
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
40 64 40 40 64 40 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
|
|
Local number of cell to store the grid ( nrxx ) = 102400
|
|
Number of x-y planes for each processors:
|
|
nr3l = 40
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
27 45 30 27 45 30 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
|
|
Local number of cell to store the grid ( nrxx ) = 36450
|
|
Number of x-y planes for each processors:
|
|
nr3sl = 30
|
|
|
|
Small Box Real Mesh
|
|
-------------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
24 24 24 24 24 24 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
|
Local number of cell to store the grid ( nrxx ) = 13824
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
|
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
|
23643 23643 23643 23643.00
|
|
Smooth Mesh
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
|
9216 9216 9216 9216.00
|
|
Wave function Mesh
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
|
1153 1153 1153 1153.00
|
|
|
|
Small box Mesh
|
|
ngb = 3183 not distributed to processors
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
cell parameters read from restart file
|
|
ibrav = 8 cell parameters
|
|
|
|
|
|
cell at current step : h(t)
|
|
9.28990 0.00000 0.00000
|
|
0.00000 16.09066 0.00000
|
|
0.00000 0.00000 10.21471
|
|
|
|
cell at previous step : h(t-dt)
|
|
9.28990 0.00000 0.00000
|
|
0.00000 16.09066 0.00000
|
|
0.00000 0.00000 10.21471
|
|
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
|
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1 865 3
|
|
|
|
qqq
|
|
-0.0987 0.4865 0.0000 0.0000
|
|
0.4865 -2.1787 0.0000 0.0000
|
|
0.0000 0.0000 0.2330 0.2950
|
|
0.0000 0.0000 0.2950 0.3737
|
|
|
|
|
|
|
|
Common initialization
|
|
|
|
Specie: 1
|
|
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
|
|
0.4817 -1.2813 0.0000 0.0000
|
|
-1.2813 2.3075 0.0000 0.0000
|
|
0.0000 0.0000 0.6338 0.8752
|
|
0.0000 0.0000 0.8752 1.2039
|
|
|
|
Specie: 2
|
|
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
|
|
|
|
Cell parameters from input file are used in electron mass preconditioning
|
|
init_tpiba2= 0.45744371
|
|
|
|
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: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_92.save
|
|
restart file read in 0.026 sec.
|
|
|
|
|
|
formf: eself= 210.64152
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
|
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
|
|
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
|
|
Delta V(G=0): 0.197519Ry, 5.374775eV
|
|
|
|
formf: eself= 210.64152
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
|
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
|
|
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
|
|
Delta V(G=0): 0.197519Ry, 5.374775eV
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5740 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000
|
|
-0.0000 -0.0000 6.1287 0.0000 0.0000 0.9095
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
1 0.000000845842439 0.1 0.01 -211.981897129819 -211.976707296105 -211.976705413218 -211.976704078774 -0.0000 0.0000 -0.0000 0.0000
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5741 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000
|
|
-0.0000 -0.0000 6.1285 0.0000 0.0000 0.9095
|
|
2 0.000001032836596 0.8 0.06 -211.981912069230 -211.976722278199 -211.976705667443 -211.976704146842 -0.0000 -0.0000 -0.0000 -0.0001
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5742 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000
|
|
-0.0000 -0.0001 6.1283 0.0000 0.0000 0.9096
|
|
3 0.000001681628764 2.2 0.16 -211.981940561501 -211.976750855363 -211.976706086866 -211.976703921796 -0.0000 -0.0000 -0.0000 -0.0002
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5743 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000
|
|
-0.0000 -0.0001 6.1279 0.0000 0.0000 0.9097
|
|
4 0.000004030766092 4.3 0.28 -211.981983016548 -211.976793437018 -211.976708248147 -211.976703746535 -0.0000 -0.0001 -0.0000 -0.0004
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5746 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000
|
|
-0.0000 -0.0001 6.1274 0.0000 0.0000 0.9098
|
|
5 0.000008610837489 7.0 0.44 -211.982040367069 -211.976850955700 -211.976712997352 -211.976703943180 -0.0000 -0.0001 -0.0000 -0.0007
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5748 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000
|
|
-0.0000 -0.0002 6.1269 0.0000 0.0000 0.9099
|
|
6 0.000013913389026 10.5 0.65 -211.982112369319 -211.976923168104 -211.976718602815 -211.976704297428 -0.0000 -0.0002 -0.0000 -0.0011
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5751 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000
|
|
-0.0000 -0.0003 6.1262 0.0000 0.0000 0.9100
|
|
7 0.000017785572448 14.6 0.91 -211.982198124289 -211.977009176181 -211.976722334243 -211.976704243745 -0.0000 -0.0003 -0.0000 -0.0016
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5754 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000
|
|
-0.0000 -0.0003 6.1255 0.0000 0.0000 0.9102
|
|
8 0.000019842416243 19.6 1.24 -211.982298485738 -211.977109834829 -211.976724348582 -211.976704339023 -0.0000 -0.0004 -0.0000 -0.0021
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5758 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001
|
|
-0.0000 -0.0004 6.1247 0.0000 0.0000 0.9104
|
|
9 0.000021728029887 25.3 1.63 -211.982414073629 -211.977225764916 -211.976726504055 -211.976704814161 -0.0000 -0.0004 -0.0001 -0.0027
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5762 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001
|
|
-0.0000 -0.0005 6.1237 0.0000 0.0000 0.9106
|
|
10 0.000025683250429 31.7 2.04 -211.982502318402 -211.977314397376 -211.976688687163 -211.976663331328 -0.0000 -0.0005 -0.0001 -0.0033
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5766 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9242 0.0001
|
|
-0.0000 -0.0006 6.1227 0.0000 0.0000 0.9108
|
|
11 0.000033271538388 38.8 2.46 -211.982646778494 -211.977459290874 -211.976696200452 -211.976663644548 -0.0000 -0.0006 -0.0001 -0.0041
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5771 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0003 -0.0000 0.9243 0.0001
|
|
-0.0000 -0.0007 6.1216 0.0000 0.0000 0.9111
|
|
12 0.000044266727598 46.5 2.91 -211.982806301902 -211.977619293772 -211.976707334907 -211.976664285166 -0.0000 -0.0007 -0.0001 -0.0049
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5776 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0003 -0.0000 0.9244 0.0001
|
|
-0.0000 -0.0008 6.1204 0.0000 0.0000 0.9113
|
|
13 0.000056109574387 55.0 3.41 -211.982981182063 -211.977794700355 -211.976719656749 -211.976665394476 -0.0000 -0.0008 -0.0001 -0.0058
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5781 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0004 -0.0000 0.9245 0.0001
|
|
-0.0000 -0.0010 6.1190 0.0000 0.0001 0.9116
|
|
14 0.000065458975120 64.3 3.97 -211.983171091956 -211.977985184991 -211.976729713351 -211.976666880107 -0.0000 -0.0009 -0.0001 -0.0067
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5787 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0004 -0.0000 0.9246 0.0002
|
|
-0.0000 -0.0011 6.1176 0.0000 0.0001 0.9119
|
|
15 0.000071037465398 74.4 4.62 -211.983376152945 -211.978190870754 -211.976736294519 -211.976668830606 -0.0000 -0.0010 -0.0001 -0.0077
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5793 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0005 -0.0000 0.9247 0.0002
|
|
-0.0000 -0.0012 6.1161 0.0000 0.0001 0.9122
|
|
16 0.000074823067156 85.4 5.31 -211.983596441725 -211.978411835963 -211.976741016428 -211.976670903238 -0.0000 -0.0011 -0.0001 -0.0088
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5800 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0006 -0.0000 0.9248 0.0002
|
|
-0.0000 -0.0014 6.1145 0.0000 0.0001 0.9126
|
|
17 0.000080558466554 97.2 6.03 -211.983831880525 -211.978648004111 -211.976747266176 -211.976672754318 -0.0000 -0.0011 -0.0001 -0.0100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5807 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0006 -0.0000 0.9249 0.0002
|
|
-0.0000 -0.0016 6.1128 0.0000 0.0001 0.9130
|
|
18 0.000091204862530 109.7 6.76 -211.984083464667 -211.978900371427 -211.976758954443 -211.976675335735 -0.0000 -0.0012 -0.0001 -0.0113
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5814 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0336 -0.0007 -0.0000 0.9251 0.0003
|
|
-0.0000 -0.0017 6.1110 0.0000 0.0001 0.9133
|
|
19 0.000107024572756 123.0 7.49 -211.984349752662 -211.979167497273 -211.976774764239 -211.976677063388 0.0000 -0.0012 -0.0001 -0.0126
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5822 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0336 -0.0008 -0.0000 0.9252 0.0003
|
|
-0.0000 -0.0019 6.1091 0.0000 0.0001 0.9137
|
|
20 0.000125219616688 137.0 8.26 -211.984631827529 -211.979450465851 -211.976792803724 -211.976678836377 0.0000 -0.0011 -0.0001 -0.0140
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5830 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0008 -0.0000 0.9253 0.0003
|
|
-0.0000 -0.0021 6.1071 0.0000 0.0001 0.9142
|
|
21 0.000141611841238 151.8 9.10 -211.984929653984 -211.979749243592 -211.976808843313 -211.976680597060 0.0000 -0.0011 -0.0001 -0.0154
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5838 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0009 -0.0000 0.9255 0.0003
|
|
-0.0000 -0.0023 6.1050 0.0000 0.0001 0.9146
|
|
22 0.000153537191363 167.5 10.02 -211.985242384782 -211.980062985393 -211.976819376948 -211.976681495550 0.0000 -0.0010 -0.0001 -0.0170
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5846 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0010 -0.0000 0.9256 0.0004
|
|
-0.0000 -0.0025 6.1027 0.0000 0.0002 0.9151
|
|
23 0.000161805165180 184.3 11.00 -211.985572436695 -211.980394110226 -211.976827446100 -211.976683746469 0.0000 -0.0009 -0.0001 -0.0186
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5855 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0334 -0.0011 -0.0000 0.9258 0.0004
|
|
-0.0000 -0.0027 6.1004 0.0000 0.0002 0.9156
|
|
24 0.000170176418727 202.1 12.01 -211.985920040808 -211.980742851058 -211.976836711084 -211.976687213926 0.0000 -0.0007 -0.0001 -0.0203
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5864 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0334 -0.0012 -0.0000 0.9259 0.0004
|
|
-0.0000 -0.0030 6.0980 0.0000 0.0002 0.9161
|
|
25 0.000182750081633 220.7 13.02 -211.986284635576 -211.981108647782 -211.976850405791 -211.976690974853 0.0000 -0.0004 -0.0001 -0.0220
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5874 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0333 -0.0013 -0.0000 0.9261 0.0005
|
|
-0.0000 -0.0032 6.0954 0.0000 0.0002 0.9166
|
|
26 0.000201121489096 240.2 14.02 -211.986666481023 -211.981491761626 -211.976870233888 -211.976695060465 0.0000 -0.0001 -0.0002 -0.0238
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5883 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0332 -0.0014 -0.0000 0.9263 0.0005
|
|
-0.0000 -0.0034 6.0928 0.0000 0.0002 0.9172
|
|
27 0.000223304001706 260.4 15.05 -211.987065300636 -211.981891917453 -211.976893930934 -211.976699103536 0.0000 0.0003 -0.0002 -0.0257
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5893 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0332 -0.0015 -0.0000 0.9264 0.0006
|
|
-0.0000 -0.0037 6.0900 0.0000 0.0002 0.9178
|
|
28 0.000245147208284 281.5 16.15 -211.987480671766 -211.982308694499 -211.976916943157 -211.976702603196 0.0000 0.0007 -0.0002 -0.0277
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5903 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0331 -0.0016 -0.0000 0.9266 0.0006
|
|
-0.0000 -0.0040 6.0872 0.0000 0.0002 0.9184
|
|
29 0.000263157369887 303.5 17.32 -211.987915321730 -211.982744822487 -211.976938444081 -211.976708117477 0.0001 0.0013 -0.0002 -0.0297
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5913 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0331 -0.0017 -0.0000 0.9268 0.0006
|
|
-0.0000 -0.0042 6.0842 0.0000 0.0003 0.9190
|
|
30 0.000276774728138 326.7 18.56 -211.988366468329 -211.983197521807 -211.976954967384 -211.976712607960 0.0001 0.0019 -0.0002 -0.0318
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5924 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0330 -0.0018 -0.0000 0.9270 0.0007
|
|
-0.0000 -0.0045 6.0811 0.0000 0.0003 0.9196
|
|
31 0.000288702409449 351.0 19.83 -211.988837402672 -211.983670085868 -211.976972327384 -211.976719019405 0.0001 0.0027 -0.0002 -0.0340
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5935 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0329 -0.0019 -0.0000 0.9272 0.0007
|
|
-0.0000 -0.0048 6.0779 0.0000 0.0003 0.9203
|
|
32 0.000303074576595 376.3 21.11 -211.989327246882 -211.984161638513 -211.976993568729 -211.976726055582 0.0001 0.0036 -0.0002 -0.0362
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5946 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0329 -0.0020 -0.0000 0.9273 0.0008
|
|
-0.0000 -0.0051 6.0746 0.0000 0.0003 0.9210
|
|
33 0.000322622744169 402.6 22.39 -211.989835500352 -211.984671680393 -211.977020838045 -211.976732887773 0.0001 0.0046 -0.0002 -0.0385
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5957 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0328 -0.0022 -0.0000 0.9275 0.0008
|
|
-0.0000 -0.0054 6.0712 0.0000 0.0003 0.9217
|
|
34 0.000346850420544 429.6 23.68 -211.990363092035 -211.985201141690 -211.977054741016 -211.976740344916 0.0001 0.0057 -0.0002 -0.0409
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5968 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0327 -0.0023 -0.0000 0.9277 0.0009
|
|
-0.0000 -0.0057 6.0676 0.0000 0.0003 0.9224
|
|
35 0.000372550731958 457.4 25.02 -211.990909964344 -211.985749966498 -211.977092336106 -211.976748393564 0.0001 0.0069 -0.0002 -0.0433
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5979 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0326 -0.0024 -0.0000 0.9279 0.0009
|
|
-0.0000 -0.0061 6.0640 0.0000 0.0004 0.9231
|
|
36 0.000396210887416 486.2 26.42 -211.991518842365 -211.986360882201 -211.977173056446 -211.976799649581 0.0001 0.0084 -0.0002 -0.0459
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5991 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0325 -0.0025 -0.0000 0.9281 0.0010
|
|
-0.0000 -0.0064 6.0602 0.0000 0.0004 0.9239
|
|
37 0.000416290311249 516.1 27.88 -211.992118230660 -211.986962395933 -211.977224013540 -211.976822390636 0.0001 0.0100 -0.0002 -0.0484
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6003 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0325 -0.0027 -0.0000 0.9284 0.0010
|
|
-0.0000 -0.0067 6.0563 0.0000 0.0004 0.9247
|
|
38 0.000434053216777 547.0 29.38 -211.992719304616 -211.987565685403 -211.977257880015 -211.976827594364 0.0002 0.0117 -0.0002 -0.0511
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6014 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0324 -0.0028 -0.0000 0.9286 0.0011
|
|
-0.0000 -0.0071 6.0523 0.0000 0.0004 0.9255
|
|
39 0.000452597690110 579.0 30.89 -211.993336453887 -211.988185141837 -211.977292416004 -211.976829432056 0.0002 0.0137 -0.0002 -0.0538
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6026 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0323 -0.0030 -0.0000 0.9288 0.0011
|
|
-0.0000 -0.0075 6.0482 0.0000 0.0005 0.9263
|
|
40 0.000474575524004 611.9 32.41 -211.993969359678 -211.988820447280 -211.977330274898 -211.976827360350 0.0002 0.0158 -0.0002 -0.0566
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6038 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0322 -0.0031 -0.0000 0.9290 0.0012
|
|
-0.0000 -0.0078 6.0439 0.0000 0.0005 0.9272
|
|
41 0.000500325919562 645.4 33.94 -211.994622832636 -211.989476412971 -211.977377100694 -211.976826093370 0.0002 0.0182 -0.0002 -0.0594
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6050 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0321 -0.0033 -0.0000 0.9292 0.0013
|
|
-0.0000 -0.0082 6.0396 0.0000 0.0005 0.9281
|
|
42 0.000527740324290 679.6 35.52 -211.995293912963 -211.990150080109 -211.977428591644 -211.976822803202 0.0002 0.0208 -0.0002 -0.0623
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6062 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0320 -0.0034 -0.0000 0.9294 0.0013
|
|
-0.0000 -0.0086 6.0351 0.0000 0.0005 0.9289
|
|
43 0.000553994233658 714.5 37.15 -211.995986659078 -211.990845508818 -211.977486946892 -211.976821825946 0.0002 0.0237 -0.0003 -0.0653
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6075 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0319 -0.0036 -0.0000 0.9296 0.0014
|
|
-0.0000 -0.0090 6.0305 0.0000 0.0006 0.9298
|
|
44 0.000577824091617 750.2 38.83 -211.996699979785 -211.991561610036 -211.977550737501 -211.976822242520 0.0003 0.0268 -0.0003 -0.0683
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6087 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0318 -0.0037 -0.0000 0.9299 0.0015
|
|
-0.0000 -0.0094 6.0258 0.0000 0.0006 0.9308
|
|
45 0.000600359630344 786.7 40.54 -211.997432598254 -211.992297108796 -211.977620687150 -211.976822820029 0.0003 0.0301 -0.0003 -0.0715
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6099 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0317 -0.0039 -0.0000 0.9301 0.0015
|
|
-0.0000 -0.0098 6.0210 0.0000 0.0006 0.9317
|
|
46 0.000623843159429 823.7 42.26 -211.998186065270 -211.993053556844 -211.977701647071 -211.976825273151 0.0003 0.0338 -0.0003 -0.0746
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6111 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0316 -0.0041 -0.0000 0.9303 0.0016
|
|
-0.0000 -0.0103 6.0161 0.0000 0.0006 0.9327
|
|
47 0.000649585488656 861.2 44.00 -211.998962476618 -211.993833049928 -211.977798304001 -211.976832030395 0.0003 0.0377 -0.0003 -0.0779
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6123 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0314 -0.0042 -0.0000 0.9305 0.0017
|
|
-0.0000 -0.0107 6.0110 0.0000 0.0007 0.9337
|
|
48 0.000676853481429 899.0 45.76 -211.999759442351 -211.994633197583 -211.977908914242 -211.976841091728 0.0004 0.0420 -0.0003 -0.0811
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6135 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0313 -0.0044 -0.0000 0.9307 0.0017
|
|
-0.0000 -0.0111 6.0059 0.0000 0.0007 0.9347
|
|
49 0.000703471129929 937.0 47.58 -212.000571536699 -211.995448573759 -211.978027438852 -211.976847562468 0.0004 0.0466 -0.0003 -0.0845
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6148 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0312 -0.0046 -0.0000 0.9310 0.0018
|
|
-0.0000 -0.0116 6.0006 0.0000 0.0007 0.9357
|
|
50 0.000727851483510 975.1 49.46 -212.001401947634 -211.996282366772 -211.978157269500 -211.976855338604 0.0004 0.0516 -0.0003 -0.0879
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6160 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0311 -0.0048 -0.0000 0.9312 0.0019
|
|
-0.0000 -0.0121 5.9952 0.0000 0.0007 0.9367
|
|
51 0.000750798415990 1013.4 51.37 -212.002248528818 -211.997132430998 -211.978298921356 -211.976862992683 0.0005 0.0569 -0.0003 -0.0914
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6172 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0310 -0.0050 -0.0000 0.9314 0.0019
|
|
-0.0000 -0.0125 5.9898 0.0000 0.0008 0.9378
|
|
52 0.000775097871849 1051.5 53.30 -212.003093962807 -211.997981449389 -211.978439608498 -211.976853765679 0.0005 0.0626 -0.0003 -0.0949
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6183 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0308 -0.0052 -0.0000 0.9316 0.0020
|
|
-0.0000 -0.0130 5.9842 0.0000 0.0008 0.9389
|
|
53 0.000803151344764 1089.3 55.23 -212.003974294513 -211.998865466378 -211.978619822256 -211.976864530454 0.0005 0.0686 -0.0003 -0.0986
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6195 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0307 -0.0054 -0.0000 0.9318 0.0021
|
|
-0.0000 -0.0135 5.9785 0.0000 0.0008 0.9400
|
|
54 0.000834655378239 1126.6 57.16 -212.004869151370 -211.999764107974 -211.978821267199 -211.976876067362 0.0006 0.0751 -0.0003 -0.1022
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6207 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0306 -0.0056 -0.0000 0.9320 0.0022
|
|
-0.0000 -0.0140 5.9728 0.0000 0.0009 0.9411
|
|
55 0.000866451543246 1163.4 59.12 -212.005773018384 -212.000671857274 -211.979037733590 -211.976884099438 0.0006 0.0821 -0.0003 -0.1059
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6218 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0304 -0.0058 -0.0000 0.9322 0.0023
|
|
-0.0000 -0.0145 5.9669 0.0000 0.0009 0.9422
|
|
56 0.000895075496391 1199.5 61.13 -212.006691574810 -212.001594391654 -211.979274038501 -211.976895693210 0.0006 0.0894 -0.0003 -0.1097
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6230 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0303 -0.0060 -0.0000 0.9325 0.0024
|
|
-0.0000 -0.0150 5.9610 0.0000 0.0009 0.9433
|
|
57 0.000919630116098 1234.7 63.21 -212.007691177429 -212.002598066240 -211.979598088503 -211.976978460710 0.0007 0.0972 -0.0003 -0.1136
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6241 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0301 -0.0062 -0.0000 0.9327 0.0024
|
|
-0.0000 -0.0156 5.9549 0.0000 0.0010 0.9444
|
|
58 0.000942370848944 1268.9 65.34 -212.008835026045 -212.003746079163 -211.980077531270 -211.977196643521 0.0007 0.1055 -0.0003 -0.1175
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6252 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0300 -0.0064 -0.0000 0.9329 0.0025
|
|
-0.0000 -0.0161 5.9488 0.0000 0.0010 0.9456
|
|
59 0.000966858189994 1301.6 67.49 -212.009751950812 -212.004667258467 -211.980347602007 -211.977180824912 0.0008 0.1143 -0.0003 -0.1214
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6263 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0299 -0.0066 -0.0000 0.9331 0.0026
|
|
-0.0000 -0.0166 5.9426 0.0000 0.0010 0.9468
|
|
60 0.000995068458584 1332.8 69.65 -212.010664741967 -212.005584391782 -211.980636206674 -211.977155914585 0.0008 0.1235 -0.0003 -0.1254
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6274 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0297 -0.0068 -0.0000 0.9333 0.0027
|
|
-0.0000 -0.0172 5.9364 0.0000 0.0011 0.9480
|
|
61 0.001025911549721 1362.3 71.80 -212.011586499360 -212.006510575889 -211.980958016359 -211.977136733794 0.0008 0.1333 -0.0003 -0.1295
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6284 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0296 -0.0071 -0.0000 0.9335 0.0028
|
|
-0.0000 -0.0178 5.9300 0.0000 0.0011 0.9491
|
|
62 0.001056461387319 1390.0 73.97 -212.012514399897 -212.007442984296 -211.981309973544 -211.977122311931 0.0009 0.1436 -0.0003 -0.1336
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6294 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0294 -0.0073 -0.0000 0.9337 0.0029
|
|
-0.0000 -0.0183 5.9237 0.0000 0.0011 0.9503
|
|
63 0.001084114866386 1415.7 76.18 -212.013440100029 -212.008373269831 -211.981683912131 -211.977106384063 0.0009 0.1544 -0.0004 -0.1378
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6304 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0292 -0.0075 -0.0000 0.9339 0.0030
|
|
-0.0000 -0.0189 5.9172 0.0000 0.0012 0.9515
|
|
64 0.001108085992236 1439.3 78.46 -212.014369681421 -212.009307510349 -211.982087862556 -211.977097233519 0.0010 0.1658 -0.0004 -0.1421
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6314 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0291 -0.0077 -0.0000 0.9340 0.0031
|
|
-0.0000 -0.0195 5.9107 0.0000 0.0012 0.9527
|
|
65 0.001129739720555 1460.5 80.79 -212.015297351149 -212.010239908971 -211.982519865113 -211.977091182056 0.0010 0.1777 -0.0004 -0.1464
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6324 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0289 -0.0080 -0.0000 0.9342 0.0032
|
|
-0.0000 -0.0201 5.9042 0.0000 0.0013 0.9540
|
|
66 0.001151789819059 1479.0 83.13 -212.016217875063 -212.011165227430 -211.982979735067 -211.977085156827 0.0011 0.1902 -0.0004 -0.1507
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6333 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0288 -0.0082 -0.0000 0.9344 0.0033
|
|
-0.0000 -0.0207 5.8977 0.0000 0.0013 0.9552
|
|
67 0.001177023145242 1494.9 85.47 -212.017128756229 -212.012080964386 -211.983469828924 -211.977078744062 0.0011 0.2033 -0.0004 -0.1551
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6342 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0286 -0.0085 -0.0000 0.9346 0.0034
|
|
-0.0000 -0.0213 5.8911 0.0000 0.0013 0.9564
|
|
68 0.001206231710369 1507.8 87.80 -212.018031104894 -212.012988225280 -211.983993789760 -211.977075026267 0.0012 0.2169 -0.0004 -0.1596
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6351 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0284 -0.0087 -0.0000 0.9348 0.0035
|
|
-0.0000 -0.0219 5.8845 0.0000 0.0014 0.9576
|
|
69 0.001236587644064 1517.8 90.13 -212.018916660935 -212.013878744905 -211.984542177249 -211.977067846660 0.0012 0.2312 -0.0004 -0.1641
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6359 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0283 -0.0090 -0.0000 0.9349 0.0036
|
|
-0.0000 -0.0226 5.8778 0.0000 0.0014 0.9589
|
|
70 0.001263258664709 1524.9 92.50 -212.019798789854 -212.014765883669 -211.985125062063 -211.977072777276 0.0013 0.2460 -0.0004 -0.1686
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6368 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0281 -0.0092 -0.0000 0.9351 0.0037
|
|
-0.0000 -0.0232 5.8712 0.0000 0.0015 0.9601
|
|
71 0.001283635074418 1529.2 94.93 -212.020661447457 -212.015633592296 -211.985725103666 -211.977075973335 0.0013 0.2614 -0.0004 -0.1732
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6376 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0279 -0.0095 -0.0000 0.9352 0.0038
|
|
-0.0000 -0.0239 5.8646 0.0000 0.0015 0.9613
|
|
72 0.001300065777359 1530.3 97.41 -212.021498132985 -212.016475364686 -211.986339018130 -211.977072940377 0.0014 0.2774 -0.0004 -0.1779
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6383 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0278 -0.0098 -0.0000 0.9354 0.0039
|
|
-0.0000 -0.0245 5.8579 0.0000 0.0016 0.9625
|
|
73 0.001317503086082 1528.1 99.90 -212.022310281342 -212.017292629919 -211.986973687800 -211.977067023322 0.0014 0.2940 -0.0004 -0.1826
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6390 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0276 -0.0100 -0.0000 0.9355 0.0040
|
|
-0.0000 -0.0252 5.8513 0.0000 0.0016 0.9637
|
|
74 0.001338844025488 1522.7 102.38 -212.023086853714 -212.018074343171 -211.987621076471 -211.977048939839 0.0015 0.3112 -0.0004 -0.1874
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6397 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0274 -0.0103 -0.0000 0.9357 0.0041
|
|
-0.0000 -0.0259 5.8447 0.0000 0.0016 0.9649
|
|
75 0.001363341648599 1514.2 104.82 -212.023848524116 -212.018841172747 -211.988300821034 -211.977040887402 0.0015 0.3290 -0.0004 -0.1922
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6404 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0272 -0.0106 -0.0000 0.9358 0.0043
|
|
-0.0000 -0.0266 5.8381 0.0000 0.0017 0.9661
|
|
76 0.001388758818000 1502.6 107.24 -212.024581668502 -212.019579489214 -211.988996551789 -211.977030697604 0.0016 0.3474 -0.0004 -0.1970
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6410 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0271 -0.0108 -0.0000 0.9360 0.0044
|
|
-0.0000 -0.0273 5.8316 0.0000 0.0017 0.9673
|
|
77 0.001413074339692 1488.1 109.67 -212.025286131150 -212.020289131314 -211.989705481141 -211.977019773425 0.0016 0.3664 -0.0004 -0.2019
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6416 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0269 -0.0111 -0.0000 0.9361 0.0045
|
|
-0.0000 -0.0280 5.8251 0.0000 0.0018 0.9685
|
|
78 0.001433998069020 1470.6 112.15 -212.025965203659 -212.020973384767 -211.990427740558 -211.977012922269 0.0017 0.3860 -0.0004 -0.2069
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6422 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0267 -0.0114 -0.0000 0.9362 0.0046
|
|
-0.0000 -0.0287 5.8187 0.0000 0.0018 0.9697
|
|
79 0.001449691273803 1450.3 114.66 -212.026617298050 -212.021630655764 -211.991158585187 -211.977009757534 0.0017 0.4061 -0.0004 -0.2119
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6427 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0265 -0.0117 -0.0000 0.9363 0.0047
|
|
-0.0000 -0.0294 5.8123 0.0000 0.0019 0.9708
|
|
80 0.001461560570332 1427.5 117.19 -212.027240777061 -212.022259301519 -211.991896152760 -211.977009589736 0.0017 0.4268 -0.0004 -0.2169
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6432 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0264 -0.0120 -0.0000 0.9364 0.0049
|
|
-0.0000 -0.0301 5.8060 0.0000 0.0019 0.9720
|
|
81 0.001474459980015 1402.1 119.70 -212.027831133698 -212.022854809529 -211.992638860592 -211.977008635513 0.0018 0.4481 -0.0004 -0.2220
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6437 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0262 -0.0123 -0.0000 0.9365 0.0050
|
|
-0.0000 -0.0309 5.7997 0.0000 0.0020 0.9731
|
|
82 0.001491925469629 1374.2 122.16 -212.028391609874 -212.023420416018 -211.993391202597 -211.977010595535 0.0018 0.4699 -0.0004 -0.2271
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6441 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0260 -0.0126 -0.0000 0.9366 0.0051
|
|
-0.0000 -0.0316 5.7935 0.0000 0.0020 0.9742
|
|
83 0.001512480040835 1344.2 124.57 -212.028923386997 -212.023957296947 -211.994150435427 -211.977016965577 0.0019 0.4922 -0.0004 -0.2323
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6445 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0258 -0.0129 -0.0000 0.9367 0.0052
|
|
-0.0000 -0.0324 5.7874 0.0000 0.0021 0.9753
|
|
84 0.001532103770257 1312.2 126.96 -212.029422824222 -212.024461806645 -211.994906540746 -211.977024453691 0.0019 0.5151 -0.0004 -0.2375
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6448 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0257 -0.0132 -0.0000 0.9368 0.0054
|
|
-0.0000 -0.0332 5.7814 0.0000 0.0021 0.9764
|
|
85 0.001548337609492 1278.5 129.35 -212.029881523642 -212.024925542709 -211.995646317420 -211.977024976408 0.0020 0.5385 -0.0004 -0.2428
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6452 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0255 -0.0135 -0.0000 0.9369 0.0055
|
|
-0.0000 -0.0340 5.7754 0.0000 0.0022 0.9775
|
|
86 0.001560808585800 1243.2 131.75 -212.030310075755 -212.025359091076 -211.996377435144 -211.977029206703 0.0020 0.5623 -0.0004 -0.2481
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6454 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0253 -0.0138 -0.0000 0.9370 0.0056
|
|
-0.0000 -0.0348 5.7696 0.0000 0.0022 0.9785
|
|
87 0.001570500290783 1206.6 134.14 -212.030703157428 -212.025757124055 -211.997092853086 -211.977031680967 0.0020 0.5867 -0.0004 -0.2534
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6457 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0252 -0.0142 -0.0000 0.9370 0.0058
|
|
-0.0000 -0.0356 5.7638 0.0000 0.0023 0.9795
|
|
88 0.001579916564360 1168.8 136.50 -212.031056701185 -212.026115569711 -211.997788309219 -211.977028081005 0.0021 0.6115 -0.0005 -0.2588
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6459 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0250 -0.0145 -0.0000 0.9371 0.0059
|
|
-0.0000 -0.0364 5.7582 0.0000 0.0024 0.9805
|
|
89 0.001591519631957 1130.0 138.80 -212.031377880649 -212.026441597316 -211.998470612358 -211.977025073946 0.0021 0.6368 -0.0005 -0.2643
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6461 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0248 -0.0148 -0.0000 0.9372 0.0061
|
|
-0.0000 -0.0372 5.7527 0.0000 0.0024 0.9815
|
|
90 0.001604960401378 1090.4 141.05 -212.031655375380 -212.026723882446 -211.999125169624 -211.977010575568 0.0022 0.6625 -0.0005 -0.2697
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6462 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0246 -0.0151 -0.0000 0.9372 0.0062
|
|
-0.0000 -0.0380 5.7472 0.0000 0.0025 0.9824
|
|
91 0.001617964207920 1050.3 143.24 -212.031907753021 -212.026980989396 -211.999765590731 -211.977002436089 0.0022 0.6886 -0.0005 -0.2752
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6463 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0245 -0.0155 -0.0000 0.9372 0.0063
|
|
-0.0000 -0.0389 5.7419 0.0000 0.0025 0.9834
|
|
92 0.001629059196152 1009.9 145.40 -212.032132623350 -212.027210524964 -212.000385620843 -211.976997663653 0.0022 0.7151 -0.0005 -0.2808
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0243 -0.0158 -0.0000 0.9373 0.0065
|
|
-0.0000 -0.0397 5.7367 0.0000 0.0026 0.9843
|
|
93 0.001637891188745 969.4 147.54 -212.032333257400 -212.027415757275 -212.000985854486 -211.976998834273 0.0023 0.7421 -0.0005 -0.2863
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0242 -0.0162 -0.0000 0.9373 0.0066
|
|
-0.0000 -0.0406 5.7316 0.0000 0.0026 0.9852
|
|
94 0.001644668933195 929.0 149.63 -212.032498140489 -212.027585168964 -212.001552615872 -211.976993485713 0.0023 0.7693 -0.0005 -0.2920
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6465 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0240 -0.0165 -0.0000 0.9373 0.0068
|
|
-0.0000 -0.0415 5.7267 0.0000 0.0027 0.9860
|
|
95 0.001650619706719 888.8 151.67 -212.032640690612 -212.027732175599 -212.002098384596 -211.976994066205 0.0023 0.7970 -0.0005 -0.2976
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0238 -0.0169 -0.0000 0.9374 0.0069
|
|
-0.0001 -0.0423 5.7218 0.0000 0.0028 0.9868
|
|
96 0.001657458432585 848.9 153.63 -212.032760258367 -212.027856125433 -212.002622210908 -211.976998911648 0.0023 0.8250 -0.0005 -0.3033
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0237 -0.0172 -0.0000 0.9374 0.0071
|
|
-0.0001 -0.0432 5.7171 0.0000 0.0028 0.9876
|
|
97 0.001665674240427 809.6 155.52 -212.032857827581 -212.027958000031 -212.003123598841 -211.977007872070 0.0024 0.8533 -0.0005 -0.3090
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6463 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0235 -0.0176 0.0000 0.9374 0.0072
|
|
-0.0001 -0.0442 5.7125 0.0000 0.0029 0.9884
|
|
98 0.001673897041946 770.9 157.34 -212.032932395589 -212.028036794770 -212.003598530846 -211.977018959707 0.0024 0.8819 -0.0005 -0.3148
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6461 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0234 -0.0179 0.0000 0.9374 0.0074
|
|
-0.0001 -0.0451 5.7081 0.0000 0.0029 0.9892
|
|
99 0.001680114684686 733.0 159.10 -212.032976123318 -212.028084669187 -212.004035726521 -211.977023360563 0.0024 0.9107 -0.0005 -0.3206
|
|
|
|
* Physical Quantities at step: 100
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
Total Electronic Pressure (GPa) -20.85933 100
|
|
Pressure of Nuclei (GPa) 0.18756 100
|
|
Pressure Total (GPa) -0.99039 100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6460 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0232 -0.0183 0.0000 0.9374 0.0076
|
|
-0.0001 -0.0460 5.7037 0.0000 0.0030 0.9899
|
|
|
|
|
|
total energy = -212.03299623106 Hartree a.u.
|
|
kinetic energy = 94.67490 Hartree a.u.
|
|
electrostatic energy = -198.34783 Hartree a.u.
|
|
esr = 0.42809 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -96.42249 Hartree a.u.
|
|
n-l pseudopotential energy = 36.64063 Hartree a.u.
|
|
exchange-correlation energy = -48.57821 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-23.45 -22.85 -22.63 -22.06 -21.98 -21.76 -21.59 -21.53 -21.49 -21.44
|
|
-21.33 -21.26 -11.19 -11.09 -10.82 -10.37 -8.73 -8.59 -8.36 -8.19
|
|
-8.11 -8.03 -7.99 -7.18 -6.05 -6.02 -6.01 -5.87 -5.74 -5.38
|
|
-5.29 -5.05 -4.93 -4.58 -4.51 -4.15 -4.09 -3.97 -3.92 -3.81
|
|
-3.77 -3.73 -3.67 -3.23 -2.98 -2.87 -2.80 -2.63
|
|
|
|
Allocated memory (kb) = 89900
|
|
|
|
CELL_PARAMETERS
|
|
9.41021020 -0.00001546 -0.00008973
|
|
-0.00001871 16.06226951 -0.07511827
|
|
-0.00010165 -0.04784527 9.51345838
|
|
|
|
System Density [g/cm^3] : 2.8055793303
|
|
|
|
|
|
System Volume [A.U.^3] : 1437.9190623693
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.106915
|
|
|
|
Total stress (GPa)
|
|
-3.57424119 0.00847113 -0.01158973
|
|
0.00847113 0.68715865 -1.13903687
|
|
-0.01158973 -1.13903686 -0.08407723
|
|
ATOMIC_POSITIONS
|
|
O 0.31670646630705E+01 0.14905327429102E+02 0.10048646718790E+01
|
|
O 0.78716388467773E+01 0.68742085525820E+01 0.10285088355051E+01
|
|
O 0.22156085205382E+01 0.59915426345777E+01 0.43404661705774E+01
|
|
O 0.69212451378510E+01 0.14023702616196E+02 0.43167759610516E+01
|
|
O 0.39733632925099E+01 0.11039821189619E+02 0.71461867934898E+01
|
|
O 0.86785498990548E+01 0.30080368815951E+01 0.71709683145201E+01
|
|
O 0.39717681204338E+01 0.48961538241043E+01 0.86621843536565E+01
|
|
O 0.86769930665843E+01 0.12927084086105E+02 0.86389394644552E+01
|
|
O 0.31669890993841E+01 0.11052545383170E+01 0.52914154909535E+01
|
|
O 0.78725597422908E+01 0.91370315962083E+01 0.52674862752715E+01
|
|
O 0.22160875341546E+01 0.10018034331918E+02 0.19518110514704E+01
|
|
O 0.69209378242683E+01 0.19871792389731E+01 0.19761740494682E+01
|
|
Si 0.31834452591868E+00 0.80063022281441E+01 0.31470711175232E+01
|
|
Si 0.50237346039934E+01 -0.25127372201529E-01 0.31712247783936E+01
|
|
Si 0.21428646635375E+01 0.12262615487189E+02 -0.90103478489736E-01
|
|
Si 0.68478575637648E+01 0.42318166435203E+01 -0.66268058653044E-01
|
|
Si 0.21421385150828E+01 0.37480627264229E+01 0.63842652329368E+01
|
|
Si 0.68477522465035E+01 0.11779716402788E+02 0.63603667359681E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.11754250245276E-03 0.16194295861267E-03 -0.21019752552008E-03
|
|
O -0.11776841119349E-03 0.16117245492413E-03 -0.21150674108517E-03
|
|
O 0.18346064086011E-03 0.26764622586660E-04 -0.57002724100974E-04
|
|
O 0.18254099431538E-03 0.28551221860894E-04 -0.58580510117570E-04
|
|
O -0.70349995304839E-04 -0.19437108896243E-03 -0.23442498645599E-03
|
|
O -0.69928757760473E-04 -0.19365843942803E-03 -0.23385713175383E-03
|
|
O -0.71637428334499E-04 0.19432382861447E-03 0.23086400252300E-03
|
|
O -0.71881151182183E-04 0.19441735434850E-03 0.23199212040001E-03
|
|
O -0.11389748560519E-03 -0.16495117939390E-03 0.21158105651877E-03
|
|
O -0.11331375151890E-03 -0.16521840309683E-03 0.21016680649818E-03
|
|
O 0.17977145791124E-03 -0.35154947575013E-04 0.59468751311313E-04
|
|
O 0.18009549537169E-03 -0.35644637273029E-04 0.61008991992042E-04
|
|
Si 0.91763530629699E-04 0.25382924447480E-05 0.26280067381635E-06
|
|
Si 0.93055200822473E-04 0.16593046102993E-05 -0.50733245519463E-06
|
|
Si -0.43228679994643E-04 0.22196242635073E-04 -0.55362578678198E-04
|
|
Si -0.44086655373168E-04 0.23598875749545E-04 -0.54591564996052E-04
|
|
Si -0.42969371939157E-04 -0.18491494202974E-04 0.54455996099280E-04
|
|
Si -0.42847798491624E-04 -0.19029075644908E-04 0.56021473522102E-04
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.24E+02 6.1375E-02
|
|
2 3.45E+01 3.9142E-02
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.001684117864789 696.0 160.81 -212.032996231061 -212.028108842685 -212.004440855460 -211.977027209603 0.0024 0.9399 -0.0005 -0.3264
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_93.save
|
|
restart file written in 0.135 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00079 0.00079 (AU)
|
|
ekin : 94.62836 94.62836 (AU)
|
|
epot : -343.16335 -343.16335 (AU)
|
|
total energy : -212.00502 -212.00502 (AU)
|
|
temperature : 61.81360 61.81360 (K )
|
|
enthalpy : -211.99993 -211.99993 (AU)
|
|
econs : -211.98343 -211.98343 (AU)
|
|
pressure : -3.82298 -3.82298 (Gpa)
|
|
volume : 1496.34601 1496.34601 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 5.95s CPU 1.68s WALL ( 1 calls)
|
|
main_loop : 158.83s CPU 55.96s WALL ( 100 calls)
|
|
cpr_total : 158.86s CPU 56.18s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.20s CPU 0.16s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 158.86s CPU 56.18s WALL ( 100 calls)
|
|
move_electro : 128.49s CPU 36.98s WALL ( 100 calls)
|
|
|
|
Called by CELL_DYNAMICS:
|
|
formf : 0.71s CPU 0.27s WALL ( 101 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 80.35s CPU 23.52s WALL ( 100 calls)
|
|
vofrho : 4.93s CPU 1.52s WALL ( 100 calls)
|
|
dforce : 13.62s CPU 3.41s WALL ( 2400 calls)
|
|
calphi : 0.96s CPU 0.52s WALL ( 100 calls)
|
|
newd : 12.12s CPU 3.86s WALL ( 100 calls)
|
|
nlfl : 0.23s CPU 0.06s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 1.52s CPU 0.40s WALL ( 100 calls)
|
|
rsg : 0.04s CPU 0.04s WALL ( 100 calls)
|
|
rhoset : 0.56s CPU 0.54s WALL ( 100 calls)
|
|
sigset : 0.53s CPU 0.53s WALL ( 100 calls)
|
|
tauset : 0.53s CPU 0.53s WALL ( 100 calls)
|
|
ortho : 11.72s CPU 4.19s WALL ( 100 calls)
|
|
updatc : 0.70s CPU 0.27s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 7.63s CPU 2.14s WALL ( 100 calls)
|
|
fftb : 7.66s CPU 2.35s WALL ( 9800 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.23s CPU 0.13s WALL ( 401 calls)
|
|
nlfq : 15.99s CPU 4.00s WALL ( 100 calls)
|
|
nlsm1 : 9.64s CPU 2.42s WALL ( 301 calls)
|
|
nlsm2 : 15.96s CPU 4.00s WALL ( 100 calls)
|
|
fft : 8.38s CPU 3.31s WALL ( 1300 calls)
|
|
ffts : 0.67s CPU 0.17s WALL ( 200 calls)
|
|
fftw : 11.01s CPU 3.56s WALL ( 7200 calls)
|
|
betagx : 3.53s CPU 0.91s WALL ( 1 calls)
|
|
qradx : 1.60s CPU 0.41s WALL ( 1 calls)
|
|
nlinit : 5.73s CPU 1.49s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 3.32s CPU 1.56s WALL ( 101 calls)
|
|
from_restart : 0.19s CPU 0.14s WALL ( 1 calls)
|
|
strucf : 0.08s CPU 0.02s WALL ( 101 calls)
|
|
calbec : 1.13s CPU 0.28s WALL ( 101 calls)
|
|
|
|
|
|
|
|
CP : 2m44.86s CPU 0m57.91s WALL
|
|
|
|
|
|
This run was terminated on: 23:39:52 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|