mirror of https://gitlab.com/QEF/q-e.git
1246 lines
70 KiB
Plaintext
1246 lines
70 KiB
Plaintext
RUNNING ,mpirun -np 1 /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input sio2-us-lda-4.in
|
|
|
|
Program CP v.7.2 starts on 19Jun2023 at 9:16:47
|
|
Git branch: develop
|
|
Last git commit: 5cb98de324dbf8b3779902ccffa2e2cf3c020bb5
|
|
Last git commit date: Sat Jun 17 06:51:18 2023 +0000
|
|
Last git commit subject: Merge branch 'rhocore-cleanup' into 'develop'
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI & OpenMP), running on 1 processor cores
|
|
Number of MPI processes: 1
|
|
Threads/MPI process: 1
|
|
|
|
MPI processes distributed on 1 nodes
|
|
27413 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from sio2-us-lda-4.in
|
|
|
|
Job Title: MD Simulation
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/scratch/rbertoss/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF
|
|
file format is UPF v.2
|
|
|
|
Reading pseudopotential for specie # 2 from file :
|
|
/scratch/rbertoss/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
|
|
file format is UPF v.2
|
|
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = 0 reset_counters
|
|
Number of MD Steps = 100
|
|
Print out every 10 MD Steps
|
|
Reads from unit = 93
|
|
Writes to unit = 94
|
|
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 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 = 99946.709
|
|
|
|
|
|
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) = 9993.379
|
|
|
|
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
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
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:
|
|
| 64, 40 |
|
|
Using Slab Decomposition
|
|
|
|
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:
|
|
| 45, 30 |
|
|
Using Slab Decomposition
|
|
|
|
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)
|
|
9.40994 -0.00002 -0.00010
|
|
-0.00003 16.06186 -0.07665
|
|
-0.00011 -0.04882 9.50623
|
|
|
|
cell at previous step : h(t-dt)
|
|
9.41021 -0.00001 -0.00009
|
|
-0.00001 16.06227 -0.07511
|
|
-0.00011 -0.04784 9.51346
|
|
|
|
|
|
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
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Matrix Multiplication Performances
|
|
ortho mmul, time for parallel driver = 0.00001 with 1 procs
|
|
|
|
Constraints matrixes will be distributed block like on
|
|
ortho sub-group = 1* 1 procs
|
|
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
is, nh(is), ngb, kkbeta, lmaxq = 1 8 3183 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
|
|
|
|
xml file says that dt = 12.000000000000000
|
|
|
|
formf: eself= 210.64152
|
|
formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
|
|
formf: vps(g=0)= -0.0103049 rhops(g=0)= -0.0040193
|
|
formf: vps(g=0)= -0.0098692 rhops(g=0)= -0.0037440
|
|
formf: vps(g=0)= -0.0098558 rhops(g=0)= -0.0037356
|
|
formf: vps(g=0)= -0.0096511 rhops(g=0)= -0.0036086
|
|
formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
|
|
formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
|
|
formf: vps(g=0)= -0.0102600 rhops(g=0)= -0.0026796
|
|
formf: vps(g=0)= -0.0098942 rhops(g=0)= -0.0024960
|
|
formf: vps(g=0)= -0.0098827 rhops(g=0)= -0.0024904
|
|
formf: vps(g=0)= -0.0097050 rhops(g=0)= -0.0024058
|
|
formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
|
|
Delta V(G=0): 0.209913Ry, 5.712035eV
|
|
|
|
formf: eself= 210.64152
|
|
formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
|
|
formf: vps(g=0)= -0.0103049 rhops(g=0)= -0.0040193
|
|
formf: vps(g=0)= -0.0098692 rhops(g=0)= -0.0037440
|
|
formf: vps(g=0)= -0.0098558 rhops(g=0)= -0.0037356
|
|
formf: vps(g=0)= -0.0096511 rhops(g=0)= -0.0036086
|
|
formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
|
|
formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
|
|
formf: vps(g=0)= -0.0102600 rhops(g=0)= -0.0026796
|
|
formf: vps(g=0)= -0.0098942 rhops(g=0)= -0.0024960
|
|
formf: vps(g=0)= -0.0098827 rhops(g=0)= -0.0024904
|
|
formf: vps(g=0)= -0.0097050 rhops(g=0)= -0.0024058
|
|
formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
|
|
Delta V(G=0): 0.209913Ry, 5.712035eV
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6458 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0230 -0.0187 0.0000 0.9374 0.0077
|
|
-0.0001 -0.0469 5.6997 0.0000 0.0031 0.9906
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
1 0.001912692230394 641.4 162.43 -212.032996231734 -212.028112825332 -212.005083947408 -211.977081127978 0.0025 0.9693 -0.0005 -0.3323
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6455 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0229 -0.0191 0.0000 0.9374 0.0079
|
|
-0.0001 -0.0479 5.6957 0.0000 0.0031 0.9912
|
|
2 0.001912235696083 590.4 163.99 -212.032976899427 -212.028097283149 -212.005661964381 -211.977343738983 0.0025 0.9989 -0.0005 -0.3382
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6453 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0227 -0.0194 0.0000 0.9374 0.0080
|
|
-0.0001 -0.0488 5.6919 0.0000 0.0032 0.9918
|
|
3 0.001906116219885 559.7 165.46 -212.032939446400 -212.028063544015 -212.005940413132 -211.977347486953 0.0025 1.0288 -0.0005 -0.3442
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6450 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0226 -0.0198 0.0000 0.9373 0.0082
|
|
-0.0001 -0.0498 5.6882 0.0000 0.0033 0.9924
|
|
4 0.001897581729316 530.0 166.85 -212.032884148250 -212.028011882399 -212.006193231029 -211.977354655431 0.0025 1.0588 -0.0005 -0.3501
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6447 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0224 -0.0202 0.0000 0.9373 0.0084
|
|
-0.0001 -0.0508 5.6846 0.0000 0.0033 0.9930
|
|
5 0.001890097037029 501.3 168.17 -212.032811055670 -212.027942348793 -212.006419653828 -211.977360679136 0.0025 1.0891 -0.0005 -0.3561
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6443 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0223 -0.0206 0.0000 0.9373 0.0085
|
|
-0.0001 -0.0518 5.6811 0.0000 0.0034 0.9936
|
|
6 0.001886290728801 473.4 169.42 -212.032720710312 -212.027855483614 -212.006622658300 -211.977365583176 0.0025 1.1195 -0.0005 -0.3622
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6439 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0222 -0.0210 0.0000 0.9372 0.0087
|
|
-0.0001 -0.0528 5.6777 0.0000 0.0035 0.9941
|
|
7 0.001887260810226 446.4 170.60 -212.032617423278 -212.027755596456 -212.006806890608 -211.977372592640 0.0026 1.1500 -0.0005 -0.3682
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6435 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0220 -0.0214 0.0000 0.9372 0.0089
|
|
-0.0001 -0.0538 5.6745 0.0000 0.0035 0.9946
|
|
8 0.001891760911061 420.6 171.68 -212.032495286110 -212.027636777950 -212.006964537161 -211.977374649566 0.0026 1.1807 -0.0005 -0.3743
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6431 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0219 -0.0218 0.0000 0.9371 0.0091
|
|
-0.0001 -0.0549 5.6714 0.0000 0.0036 0.9950
|
|
9 0.001896444791323 396.0 172.66 -212.032360054620 -212.027504784165 -212.007097972691 -211.977376723983 0.0026 1.2116 -0.0005 -0.3805
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6426 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0217 -0.0222 0.0000 0.9371 0.0092
|
|
-0.0001 -0.0559 5.6684 0.0000 0.0037 0.9955
|
|
10 0.001897781022500 373.0 173.56 -212.032209055656 -212.027356943363 -212.007201166373 -211.977375331438 0.0026 1.2425 -0.0005 -0.3866
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6421 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0216 -0.0227 0.0000 0.9370 0.0094
|
|
-0.0001 -0.0570 5.6656 0.0000 0.0037 0.9959
|
|
11 0.001894050216318 351.6 174.39 -212.032047944097 -212.027198912450 -212.007278046365 -211.977375019398 0.0026 1.2736 -0.0005 -0.3928
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6415 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0215 -0.0231 0.0000 0.9369 0.0096
|
|
-0.0001 -0.0581 5.6628 0.0000 0.0038 0.9963
|
|
12 0.001885943703794 331.5 175.16 -212.031878246666 -212.027032220042 -212.007330942656 -211.977376350109 0.0026 1.3048 -0.0005 -0.3990
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6410 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0213 -0.0235 0.0000 0.9369 0.0098
|
|
-0.0001 -0.0591 5.6602 0.0000 0.0039 0.9967
|
|
13 0.001876054497957 312.7 175.88 -212.031699172028 -212.026856076023 -212.007362038217 -211.977377946708 0.0026 1.3361 -0.0005 -0.4053
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6404 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0212 -0.0239 0.0000 0.9368 0.0100
|
|
-0.0001 -0.0602 5.6576 0.0000 0.0040 0.9970
|
|
14 0.001867765113690 294.9 176.52 -212.031510415765 -212.026670176415 -212.007374616701 -211.977378854727 0.0026 1.3675 -0.0005 -0.4116
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6398 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0211 -0.0244 0.0000 0.9367 0.0102
|
|
-0.0001 -0.0613 5.6552 0.0000 0.0040 0.9973
|
|
15 0.001863472889171 278.1 177.07 -212.031313095585 -212.026475638936 -212.007372043862 -211.977379234755 0.0026 1.3989 -0.0005 -0.4179
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6392 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0209 -0.0248 0.0000 0.9366 0.0103
|
|
-0.0001 -0.0625 5.6529 0.0000 0.0041 0.9976
|
|
16 0.001862931024811 262.4 177.53 -212.031106076825 -212.026271329062 -212.007352865126 -211.977377040040 0.0026 1.4304 -0.0005 -0.4242
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6385 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0208 -0.0253 0.0000 0.9365 0.0105
|
|
-0.0001 -0.0636 5.6507 0.0000 0.0042 0.9979
|
|
17 0.001863315132294 247.8 177.91 -212.030893747691 -212.026061635753 -212.007318954472 -211.977376052123 0.0026 1.4620 -0.0005 -0.4306
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6378 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0207 -0.0257 0.0000 0.9365 0.0107
|
|
-0.0001 -0.0647 5.6486 0.0000 0.0043 0.9981
|
|
18 0.001861261586218 234.4 178.22 -212.030680803341 -212.025851255690 -212.007272111410 -211.977380445206 0.0026 1.4937 -0.0005 -0.4370
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6371 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0205 -0.0262 0.0000 0.9364 0.0109
|
|
-0.0001 -0.0659 5.6466 0.0000 0.0043 0.9984
|
|
19 0.001855148566516 222.2 178.50 -212.030459833176 -212.025632780362 -212.007203662248 -211.977382150174 0.0026 1.5254 -0.0005 -0.4435
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6364 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0204 -0.0266 0.0000 0.9363 0.0111
|
|
-0.0001 -0.0671 5.6447 0.0000 0.0044 0.9986
|
|
20 0.001845962584738 211.2 178.73 -212.030233817522 -212.025409192340 -212.007117958311 -211.977383538050 0.0026 1.5571 -0.0005 -0.4499
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6356 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0203 -0.0271 0.0000 0.9362 0.0113
|
|
-0.0001 -0.0683 5.6429 0.0000 0.0045 0.9988
|
|
21 0.001836532140652 201.1 178.89 -212.030002307310 -212.025180044528 -212.007017874902 -211.977383721957 0.0026 1.5889 -0.0005 -0.4564
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6348 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0201 -0.0276 0.0000 0.9360 0.0115
|
|
-0.0001 -0.0695 5.6412 0.0000 0.0046 0.9989
|
|
22 0.001829782083476 192.0 178.97 -212.029767197825 -212.024947233648 -212.006908566011 -211.977384069818 0.0027 1.6207 -0.0005 -0.4629
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6340 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0200 -0.0280 0.0000 0.9359 0.0117
|
|
-0.0001 -0.0707 5.6396 0.0000 0.0047 0.9991
|
|
23 0.001826851971710 183.6 178.97 -212.029529727233 -212.024711998793 -212.006792476267 -211.977385089503 0.0027 1.6525 -0.0005 -0.4695
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6332 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0199 -0.0285 0.0000 0.9358 0.0119
|
|
-0.0001 -0.0719 5.6381 0.0000 0.0047 0.9992
|
|
24 0.001826140106096 176.1 178.91 -212.029290118255 -212.024474563388 -212.006668391086 -211.977386415411 0.0027 1.6844 -0.0006 -0.4761
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6323 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0198 -0.0290 0.0000 0.9357 0.0121
|
|
-0.0001 -0.0731 5.6366 0.0000 0.0048 0.9993
|
|
25 0.001824269417666 169.3 178.81 -212.029041441997 -212.024227999422 -212.006526523061 -211.977380907325 0.0027 1.7163 -0.0006 -0.4827
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6315 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0196 -0.0295 0.0000 0.9356 0.0124
|
|
-0.0001 -0.0744 5.6353 0.0000 0.0049 0.9994
|
|
26 0.001818608920322 163.4 178.70 -212.028781354512 -212.023969964334 -212.006362436299 -211.977366036005 0.0027 1.7482 -0.0006 -0.4893
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6306 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0195 -0.0300 0.0000 0.9355 0.0126
|
|
-0.0001 -0.0757 5.6341 0.0000 0.0050 0.9995
|
|
27 0.001809338504894 158.3 178.57 -212.028532758270 -212.023723362587 -212.006199521779 -211.977364284516 0.0027 1.7801 -0.0006 -0.4960
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6297 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0194 -0.0305 0.0000 0.9353 0.0128
|
|
-0.0001 -0.0770 5.6329 0.0000 0.0051 0.9995
|
|
28 0.001798990580069 154.0 178.39 -212.028284751096 -212.023477294397 -212.006029714256 -211.977364327989 0.0027 1.8120 -0.0006 -0.5027
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6288 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0192 -0.0310 0.0000 0.9352 0.0130
|
|
-0.0001 -0.0782 5.6318 0.0000 0.0051 0.9995
|
|
29 0.001790387729000 150.4 178.15 -212.028037279833 -212.023231708977 -212.005856266296 -211.977365891811 0.0027 1.8439 -0.0006 -0.5095
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6278 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0191 -0.0315 0.0000 0.9351 0.0132
|
|
-0.0002 -0.0796 5.6308 0.0000 0.0052 0.9995
|
|
30 0.001784999513753 147.4 177.84 -212.027789347952 -212.022985611713 -212.005680003733 -211.977367679276 0.0027 1.8759 -0.0006 -0.5162
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6268 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0190 -0.0320 0.0000 0.9349 0.0134
|
|
-0.0002 -0.0809 5.6299 0.0000 0.0053 0.9995
|
|
31 0.001782143929820 144.9 177.47 -212.027540480767 -212.022738529187 -212.005499869043 -211.977368733019 0.0027 1.9078 -0.0006 -0.5230
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6259 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0188 -0.0325 0.0000 0.9348 0.0137
|
|
-0.0002 -0.0822 5.6290 0.0000 0.0054 0.9995
|
|
32 0.001779267118186 142.9 177.08 -212.027290064742 -212.022489848674 -212.005313003133 -211.977368235733 0.0027 1.9398 -0.0006 -0.5298
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6249 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0187 -0.0331 0.0000 0.9346 0.0139
|
|
-0.0002 -0.0836 5.6283 0.0000 0.0055 0.9995
|
|
33 0.001773685097067 141.4 176.69 -212.027039294941 -212.022240766026 -212.005118547676 -211.977367547971 0.0027 1.9717 -0.0006 -0.5367
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6239 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0185 -0.0336 0.0000 0.9345 0.0141
|
|
-0.0002 -0.0849 5.6276 0.0000 0.0056 0.9994
|
|
34 0.001764871572895 140.4 176.30 -212.026788432124 -212.021991543247 -212.004916707848 -211.977366949612 0.0027 2.0036 -0.0006 -0.5436
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6228 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0184 -0.0341 0.0000 0.9344 0.0143
|
|
-0.0002 -0.0863 5.6269 0.0000 0.0057 0.9994
|
|
35 0.001754869290826 139.9 175.88 -212.026537163747 -212.021741869710 -212.004709342183 -211.977365793404 0.0027 2.0355 -0.0006 -0.5505
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6218 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0182 -0.0347 0.0000 0.9342 0.0146
|
|
-0.0002 -0.0877 5.6263 0.0000 0.0058 0.9993
|
|
36 0.001746335868495 139.9 175.41 -212.026279012476 -212.021485270493 -212.004492919635 -211.977357416426 0.0027 2.0674 -0.0006 -0.5574
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6207 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0181 -0.0352 0.0000 0.9341 0.0148
|
|
-0.0002 -0.0891 5.6258 0.0000 0.0058 0.9992
|
|
37 0.001740652288846 140.4 174.87 -212.026032370249 -212.021240139955 -212.004287780830 -211.977360317650 0.0027 2.0993 -0.0006 -0.5644
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6196 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0179 -0.0358 0.0000 0.9339 0.0150
|
|
-0.0002 -0.0905 5.6254 0.0000 0.0059 0.9991
|
|
38 0.001737298635828 141.1 174.28 -212.025785955604 -212.020995198538 -212.004082406535 -211.977363083988 0.0027 2.1312 -0.0006 -0.5714
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6185 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0177 -0.0363 0.0000 0.9338 0.0153
|
|
-0.0002 -0.0919 5.6250 0.0000 0.0060 0.9989
|
|
39 0.001734198567948 142.1 173.68 -212.025539397545 -212.020750076442 -212.003874394142 -211.977365042908 0.0027 2.1631 -0.0006 -0.5785
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6174 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0176 -0.0369 0.0000 0.9336 0.0155
|
|
-0.0002 -0.0934 5.6247 0.0000 0.0061 0.9988
|
|
40 0.001728996302142 143.4 173.08 -212.025290313810 -212.020502392108 -212.003659417670 -211.977363938366 0.0027 2.1950 -0.0006 -0.5855
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6163 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0174 -0.0374 0.0000 0.9334 0.0157
|
|
-0.0002 -0.0948 5.6245 0.0000 0.0062 0.9987
|
|
41 0.001720762647798 145.0 172.49 -212.025038703494 -212.020252145349 -212.003437208338 -211.977360174885 0.0027 2.2269 -0.0006 -0.5926
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6152 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0172 -0.0380 0.0000 0.9333 0.0160
|
|
-0.0002 -0.0963 5.6242 0.0000 0.0063 0.9985
|
|
42 0.001710891770469 146.8 171.89 -212.024786492153 -212.020001262940 -212.003211370983 -211.977355704538 0.0027 2.2587 -0.0006 -0.5998
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6140 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0170 -0.0386 0.0000 0.9331 0.0162
|
|
-0.0002 -0.0977 5.6241 0.0000 0.0064 0.9983
|
|
43 0.001701918124773 149.0 171.25 -212.024534958942 -212.019751025887 -212.002985709641 -211.977351521389 0.0027 2.2905 -0.0006 -0.6069
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6129 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0169 -0.0392 0.0000 0.9330 0.0165
|
|
-0.0002 -0.0992 5.6240 0.0000 0.0065 0.9981
|
|
44 0.001695265860365 151.3 170.55 -212.024283120083 -212.019500452643 -212.002760942337 -211.977346638204 0.0027 2.3224 -0.0006 -0.6141
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6117 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0167 -0.0397 0.0000 0.9328 0.0167
|
|
-0.0002 -0.1007 5.6240 0.0000 0.0066 0.9979
|
|
45 0.001690337762641 153.9 169.81 -212.024032331614 -212.019250901339 -212.002538317479 -211.977342640764 0.0027 2.3542 -0.0006 -0.6214
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6105 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0165 -0.0403 0.0000 0.9326 0.0170
|
|
-0.0002 -0.1023 5.6240 0.0000 0.0067 0.9977
|
|
46 0.001685368497092 156.6 169.05 -212.023784115863 -212.019003895852 -212.002317810242 -211.977341053662 0.0026 2.3860 -0.0006 -0.6286
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6093 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0163 -0.0409 0.0000 0.9325 0.0172
|
|
-0.0002 -0.1038 5.6240 0.0000 0.0068 0.9975
|
|
47 0.001678659244811 159.4 168.29 -212.023535168564 -212.018756132870 -212.002094526768 -211.977338512688 0.0026 2.4177 -0.0006 -0.6359
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6081 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0160 -0.0415 0.0000 0.9323 0.0175
|
|
-0.0002 -0.1053 5.6241 0.0000 0.0069 0.9973
|
|
48 0.001669490468954 162.3 167.55 -212.023283752232 -212.018505875576 -212.001866431081 -211.977333561016 0.0026 2.4495 -0.0006 -0.6432
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6069 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0158 -0.0421 0.0000 0.9321 0.0177
|
|
-0.0002 -0.1069 5.6243 0.0000 0.0070 0.9970
|
|
49 0.001658691558737 165.4 166.79 -212.023034913471 -212.018258171434 -212.001639863332 -211.977331572549 0.0026 2.4813 -0.0006 -0.6506
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6056 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0156 -0.0427 0.0000 0.9320 0.0180
|
|
-0.0002 -0.1084 5.6244 0.0000 0.0071 0.9968
|
|
50 0.001648228415483 168.5 166.01 -212.022787561463 -212.018011930964 -212.001415746816 -211.977331356000 0.0026 2.5130 -0.0006 -0.6580
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6044 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0154 -0.0433 0.0000 0.9318 0.0182
|
|
-0.0002 -0.1100 5.6247 0.0000 0.0072 0.9965
|
|
51 0.001639571938325 171.8 165.17 -212.022538917132 -212.017764376848 -212.001192689102 -211.977329890780 0.0026 2.5447 -0.0006 -0.6654
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6031 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0151 -0.0439 0.0000 0.9316 0.0185
|
|
-0.0003 -0.1116 5.6249 0.0000 0.0073 0.9963
|
|
52 0.001632401300987 175.2 164.29 -212.022290852067 -212.017517382502 -212.000972498857 -211.977329157530 0.0026 2.5764 -0.0006 -0.6729
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6019 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0149 -0.0445 0.0000 0.9315 0.0187
|
|
-0.0003 -0.1132 5.6252 0.0000 0.0074 0.9960
|
|
53 0.001625123309151 178.7 163.39 -212.022040892126 -212.017268475277 -212.000751467098 -211.977326917072 0.0026 2.6081 -0.0006 -0.6804
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6006 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0146 -0.0452 0.0000 0.9313 0.0190
|
|
-0.0003 -0.1148 5.6256 0.0000 0.0075 0.9957
|
|
54 0.001616356812942 182.1 162.50 -212.021754868652 -212.016983487512 -212.000494108146 -211.977288971910 0.0026 2.6398 -0.0006 -0.6879
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5993 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0143 -0.0458 0.0000 0.9311 0.0193
|
|
-0.0003 -0.1164 5.6259 0.0000 0.0076 0.9954
|
|
55 0.001605818761094 185.6 161.60 -212.021435972426 -212.016665610645 -212.000203519432 -211.977218628929 0.0026 2.6715 -0.0006 -0.6954
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5981 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0140 -0.0464 0.0000 0.9310 0.0195
|
|
-0.0003 -0.1180 5.6264 0.0000 0.0077 0.9951
|
|
56 0.001594003709992 189.0 160.70 -212.021194548004 -212.016425189892 -211.999990728699 -211.977226353296 0.0026 2.7032 -0.0006 -0.7030
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5968 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0138 -0.0470 0.0000 0.9308 0.0198
|
|
-0.0003 -0.1196 5.6268 0.0001 0.0078 0.9948
|
|
57 0.001581792761279 192.5 159.78 -212.020943670587 -212.016175301506 -211.999769551604 -211.977225013425 0.0026 2.7348 -0.0006 -0.7107
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5955 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0135 -0.0477 0.0000 0.9307 0.0201
|
|
-0.0003 -0.1213 5.6273 0.0001 0.0079 0.9945
|
|
58 0.001570162258925 196.0 158.84 -212.020692623225 -212.015925229913 -211.999549948490 -211.977223529683 0.0026 2.7665 -0.0006 -0.7183
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5942 0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0131 -0.0483 0.0000 0.9305 0.0203
|
|
-0.0003 -0.1229 5.6278 0.0001 0.0080 0.9942
|
|
59 0.001559227547870 199.6 157.88 -212.020441459205 -212.015675029862 -211.999331873177 -211.977221682991 0.0026 2.7981 -0.0006 -0.7260
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5928 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0128 -0.0490 -0.0000 0.9303 0.0206
|
|
-0.0003 -0.1246 5.6283 0.0001 0.0081 0.9939
|
|
60 0.001547992846898 203.1 156.90 -212.020189650178 -212.015424174220 -211.999113942062 -211.977219040433 0.0026 2.8297 -0.0006 -0.7337
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5915 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0125 -0.0496 -0.0000 0.9302 0.0209
|
|
-0.0003 -0.1262 5.6289 0.0001 0.0082 0.9935
|
|
61 0.001535462082076 206.6 155.93 -212.019938646725 -212.015174114382 -211.998896699449 -211.977217111939 0.0026 2.8613 -0.0006 -0.7415
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5902 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0121 -0.0502 -0.0000 0.9300 0.0211
|
|
-0.0003 -0.1279 5.6295 0.0001 0.0083 0.9932
|
|
62 0.001521607002150 210.1 154.98 -212.019688407488 -212.014924809516 -211.998679783751 -211.977215545290 0.0026 2.8929 -0.0007 -0.7493
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5889 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0118 -0.0509 -0.0000 0.9298 0.0214
|
|
-0.0003 -0.1296 5.6301 0.0001 0.0084 0.9929
|
|
63 0.001507062463075 213.5 154.04 -212.019437992703 -212.014675320401 -211.998462633437 -211.977213132467 0.0026 2.9245 -0.0007 -0.7571
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5875 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0114 -0.0516 -0.0000 0.9297 0.0217
|
|
-0.0003 -0.1313 5.6307 0.0001 0.0085 0.9925
|
|
64 0.001492430497232 216.8 153.09 -212.019188176492 -212.014426421976 -211.998246646595 -211.977210663660 0.0026 2.9561 -0.0007 -0.7650
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5862 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0110 -0.0522 -0.0000 0.9295 0.0219
|
|
-0.0003 -0.1329 5.6314 0.0001 0.0086 0.9922
|
|
65 0.001478125365895 220.1 152.15 -212.018939506501 -212.014178662997 -211.998032615269 -211.977208518425 0.0026 2.9877 -0.0007 -0.7729
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5849 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0106 -0.0529 -0.0000 0.9294 0.0222
|
|
-0.0003 -0.1346 5.6321 0.0001 0.0087 0.9918
|
|
66 0.001464236306693 223.4 151.20 -212.018691034109 -212.013931096028 -211.997819138634 -211.977205218499 0.0026 3.0192 -0.0007 -0.7809
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5835 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0102 -0.0535 -0.0000 0.9292 0.0225
|
|
-0.0003 -0.1363 5.6328 0.0001 0.0088 0.9915
|
|
67 0.001450196506464 226.6 150.27 -212.018444365336 -212.013685328050 -211.997606888462 -211.977202024075 0.0026 3.0508 -0.0007 -0.7889
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5821 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0098 -0.0542 -0.0000 0.9290 0.0228
|
|
-0.0003 -0.1380 5.6335 0.0001 0.0089 0.9911
|
|
68 0.001435166826247 229.8 149.37 -212.018199979254 -212.013441838708 -211.997395460258 -211.977199398343 0.0026 3.0824 -0.0007 -0.7969
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5808 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0094 -0.0549 -0.0000 0.9289 0.0230
|
|
-0.0003 -0.1398 5.6343 0.0001 0.0090 0.9907
|
|
69 0.001419017363420 232.9 148.50 -212.017955257270 -212.013198009689 -211.997181810203 -211.977194460632 0.0026 3.1139 -0.0007 -0.8049
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5794 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0089 -0.0555 -0.0000 0.9287 0.0233
|
|
-0.0003 -0.1415 5.6351 0.0001 0.0092 0.9904
|
|
70 0.001402428261722 235.9 147.66 -212.017713338665 -212.012956980551 -211.996969097166 -211.977189729691 0.0026 3.1454 -0.0007 -0.8130
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5781 0.0001 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0000 6.0085 -0.0562 -0.0000 0.9286 0.0236
|
|
-0.0003 -0.1432 5.6359 0.0001 0.0093 0.9900
|
|
71 0.001385946007164 238.9 146.86 -212.017475700717 -212.012720229101 -211.996758882474 -211.977186273597 0.0026 3.1770 -0.0007 -0.8212
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5767 0.0002 -0.0003 1.0000 -0.0000 0.0001
|
|
0.0001 6.0080 -0.0569 -0.0000 0.9284 0.0239
|
|
-0.0003 -0.1449 5.6367 0.0001 0.0094 0.9896
|
|
72 0.001369532904355 241.7 146.10 -212.017242141833 -212.012487554584 -211.996550709198 -211.977183745903 0.0026 3.2085 -0.0007 -0.8293
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5753 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0075 -0.0575 -0.0000 0.9283 0.0241
|
|
-0.0003 -0.1466 5.6375 0.0001 0.0095 0.9892
|
|
73 0.001353005944944 244.5 145.38 -212.017011838017 -212.012258133951 -211.996343038480 -211.977180883688 0.0026 3.2400 -0.0007 -0.8375
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5740 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0070 -0.0582 -0.0000 0.9282 0.0244
|
|
-0.0003 -0.1484 5.6383 0.0001 0.0096 0.9888
|
|
74 0.001336232695412 247.2 144.72 -212.016786137314 -212.012033316003 -211.996136273834 -211.977178329217 0.0026 3.2716 -0.0007 -0.8458
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5726 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0065 -0.0589 -0.0000 0.9280 0.0247
|
|
-0.0003 -0.1501 5.6392 0.0001 0.0097 0.9885
|
|
75 0.001318895052392 249.8 144.13 -212.016562432162 -212.011810493551 -211.995927013478 -211.977173109056 0.0026 3.3031 -0.0007 -0.8541
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5713 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0059 -0.0595 -0.0000 0.9279 0.0250
|
|
-0.0003 -0.1518 5.6401 0.0001 0.0098 0.9881
|
|
76 0.001300834861331 252.3 143.61 -212.016347067720 -212.011596011820 -211.995721124973 -211.977171357878 0.0026 3.3346 -0.0007 -0.8624
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5699 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0054 -0.0602 -0.0000 0.9277 0.0253
|
|
-0.0003 -0.1536 5.6409 0.0001 0.0099 0.9877
|
|
77 0.001282470606054 254.7 143.17 -212.016136898413 -212.011386725227 -211.995515161951 -211.977169322443 0.0026 3.3661 -0.0007 -0.8707
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5685 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0048 -0.0609 -0.0000 0.9276 0.0255
|
|
-0.0003 -0.1553 5.6418 0.0001 0.0100 0.9873
|
|
78 0.001264317940533 257.0 142.81 -212.015931090015 -212.011181799746 -211.995307933301 -211.977165422601 0.0026 3.3976 -0.0007 -0.8791
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5672 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0042 -0.0616 -0.0000 0.9275 0.0258
|
|
-0.0003 -0.1570 5.6428 0.0000 0.0101 0.9869
|
|
79 0.001246385871759 259.2 142.54 -212.015733440555 -212.010985033917 -211.995102659093 -211.977163022573 0.0026 3.4291 -0.0007 -0.8876
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5658 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0036 -0.0623 -0.0000 0.9273 0.0261
|
|
-0.0003 -0.1587 5.6437 0.0000 0.0102 0.9865
|
|
80 0.001228428194345 261.4 142.37 -212.015541340615 -212.010793818992 -211.994895982626 -211.977159192974 0.0026 3.4606 -0.0007 -0.8961
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5644 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0030 -0.0629 -0.0000 0.9272 0.0264
|
|
-0.0003 -0.1605 5.6446 0.0000 0.0103 0.9861
|
|
81 0.001210559393509 263.4 142.31 -212.015358845354 -212.010612210677 -211.994691257607 -211.977157371974 0.0026 3.4921 -0.0007 -0.9046
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5631 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0024 -0.0636 -0.0000 0.9271 0.0266
|
|
-0.0003 -0.1622 5.6455 0.0000 0.0104 0.9857
|
|
82 0.001193156115500 265.2 142.36 -212.015182487624 -212.010436742029 -211.994484500418 -211.977153401334 0.0026 3.5236 -0.0007 -0.9131
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5617 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0017 -0.0643 -0.0000 0.9270 0.0269
|
|
-0.0003 -0.1639 5.6465 0.0000 0.0106 0.9853
|
|
83 0.001176398385452 267.0 142.53 -212.015015838369 -212.010270983867 -211.994278855578 -211.977150442523 0.0026 3.5551 -0.0007 -0.9217
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5604 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0011 -0.0650 -0.0000 0.9269 0.0272
|
|
-0.0002 -0.1656 5.6475 0.0000 0.0107 0.9849
|
|
84 0.001160275004278 268.6 142.83 -212.014858264966 -212.010114303314 -211.994073099810 -211.977147480837 0.0026 3.5866 -0.0007 -0.9303
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5591 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0004 -0.0656 -0.0000 0.9267 0.0275
|
|
-0.0002 -0.1674 5.6484 0.0000 0.0108 0.9845
|
|
85 0.001144735015787 270.2 143.27 -212.014711445360 -212.009968378204 -211.993867997800 -211.977145545668 0.0026 3.6181 -0.0007 -0.9390
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5577 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9997 -0.0663 -0.0000 0.9266 0.0277
|
|
-0.0002 -0.1691 5.6494 0.0000 0.0109 0.9841
|
|
86 0.001129531151293 271.6 143.85 -212.014575375090 -212.009833204232 -211.993662423531 -211.977144003647 0.0026 3.6496 -0.0007 -0.9477
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5564 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9990 -0.0670 -0.0000 0.9265 0.0280
|
|
-0.0002 -0.1708 5.6504 0.0000 0.0110 0.9837
|
|
87 0.001114271359912 273.0 144.60 -212.014449376045 -212.009708103629 -211.993454687661 -211.977141837911 0.0026 3.6811 -0.0007 -0.9565
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5551 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9983 -0.0676 -0.0000 0.9264 0.0283
|
|
-0.0002 -0.1725 5.6514 0.0000 0.0111 0.9833
|
|
88 0.001098958944894 274.2 145.51 -212.014334440270 -212.009594068734 -211.993245156783 -211.977139716224 0.0026 3.7126 -0.0007 -0.9653
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5537 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9975 -0.0683 -0.0000 0.9263 0.0285
|
|
-0.0002 -0.1742 5.6524 0.0000 0.0112 0.9829
|
|
89 0.001084064011610 275.2 146.60 -212.014254711500 -212.009515243325 -211.993057501305 -211.977161152183 0.0026 3.7441 -0.0007 -0.9741
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5524 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9968 -0.0690 -0.0001 0.9262 0.0288
|
|
-0.0002 -0.1759 5.6534 0.0000 0.0113 0.9825
|
|
90 0.001070384258241 276.2 147.88 -212.014164560122 -212.009425997547 -211.992846085401 -211.977160021622 0.0026 3.7755 -0.0007 -0.9829
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5511 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9960 -0.0696 -0.0001 0.9261 0.0291
|
|
-0.0002 -0.1776 5.6544 0.0000 0.0114 0.9821
|
|
91 0.001058352484144 277.0 149.33 -212.014086011309 -212.009348356193 -211.992632782732 -211.977158068207 0.0026 3.8070 -0.0007 -0.9918
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5499 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9952 -0.0703 -0.0001 0.9261 0.0293
|
|
-0.0002 -0.1792 5.6554 0.0000 0.0115 0.9817
|
|
92 0.001047550374154 277.7 150.97 -212.014019848700 -212.009283102595 -211.992417299419 -211.977155729561 0.0026 3.8385 -0.0007 -1.0008
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5486 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9944 -0.0710 -0.0001 0.9260 0.0296
|
|
-0.0002 -0.1809 5.6564 0.0000 0.0116 0.9813
|
|
93 0.001037312141755 278.3 152.81 -212.013965716549 -212.009229880906 -211.992197928881 -211.977152307848 0.0026 3.8700 -0.0007 -1.0097
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5473 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9936 -0.0716 -0.0001 0.9259 0.0299
|
|
-0.0002 -0.1826 5.6574 0.0000 0.0117 0.9809
|
|
94 0.001027182028040 278.8 154.88 -212.013923541137 -212.009188617452 -211.991973461610 -211.977147426088 0.0026 3.9015 -0.0008 -1.0188
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5460 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9927 -0.0723 -0.0001 0.9258 0.0301
|
|
-0.0002 -0.1842 5.6585 0.0000 0.0118 0.9805
|
|
95 0.001017274609811 279.1 157.17 -212.013893570394 -212.009159560168 -211.991743740792 -211.977141211616 0.0026 3.9330 -0.0008 -1.0278
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5448 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9919 -0.0729 -0.0001 0.9258 0.0304
|
|
-0.0002 -0.1859 5.6595 0.0000 0.0119 0.9801
|
|
96 0.001008414556560 279.3 159.68 -212.013878516191 -212.009145420726 -211.991511761562 -211.977136235853 0.0026 3.9645 -0.0008 -1.0369
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5436 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9910 -0.0736 -0.0001 0.9257 0.0307
|
|
-0.0001 -0.1875 5.6605 0.0000 0.0120 0.9797
|
|
97 0.001001680925186 279.4 162.42 -212.013878467583 -212.009146287741 -211.991278012462 -211.977132299110 0.0026 3.9960 -0.0008 -1.0460
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5424 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9901 -0.0742 -0.0001 0.9256 0.0309
|
|
-0.0001 -0.1891 5.6615 0.0000 0.0121 0.9794
|
|
98 0.000997519247274 279.3 165.37 -212.013893192393 -212.009161928501 -211.991042096481 -211.977128943797 0.0026 4.0275 -0.0008 -1.0551
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5412 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9892 -0.0749 -0.0001 0.9256 0.0312
|
|
-0.0001 -0.1907 5.6626 0.0000 0.0122 0.9790
|
|
99 0.000995323566328 279.1 168.56 -212.013921369914 -212.009191021854 -211.990801711559 -211.977124869805 0.0026 4.0590 -0.0008 -1.0643
|
|
|
|
* 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) -15.61204 100
|
|
Pressure of Nuclei (GPa) 0.20730 100
|
|
Pressure Total (GPa) 0.47793 100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5400 0.0004 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9883 -0.0755 -0.0001 0.9255 0.0314
|
|
-0.0001 -0.1923 5.6636 0.0000 0.0123 0.9786
|
|
|
|
|
|
total energy = -212.01396390102 Hartree a.u.
|
|
kinetic energy = 94.10246 Hartree a.u.
|
|
electrostatic energy = -198.38789 Hartree a.u.
|
|
esr = 0.34910 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -95.82834 Hartree a.u.
|
|
n-l pseudopotential energy = 36.46373 Hartree a.u.
|
|
exchange-correlation energy = -48.36392 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-23.06 -22.63 -22.03 -21.51 -21.46 -21.44 -21.41 -21.32 -21.04 -21.04
|
|
-20.74 -20.74 -10.65 -10.42 -10.40 -9.86 -8.22 -8.16 -7.95 -7.90
|
|
-7.84 -7.58 -7.40 -6.76 -5.71 -5.70 -5.67 -5.56 -5.55 -5.07
|
|
-4.80 -4.75 -4.54 -4.47 -4.13 -4.01 -3.79 -3.76 -3.57 -3.48
|
|
-3.41 -3.41 -3.16 -2.67 -2.43 -2.38 -2.35 -2.34
|
|
|
|
Allocated memory (kb) = 137148
|
|
|
|
CELL_PARAMETERS
|
|
9.23525432 0.00033853 -0.00020194
|
|
0.00058128 15.97121043 -0.31787834
|
|
-0.00022284 -0.19970120 9.43763019
|
|
|
|
System Density [g/cm^3] : 2.8992808809
|
|
|
|
|
|
System Volume [A.U.^3] : 1391.4471090382
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.037962
|
|
|
|
Total stress (GPa)
|
|
1.83698334 -0.04653232 0.04209036
|
|
-0.04653232 -4.25525311 1.27480325
|
|
0.04209036 1.27480325 3.85205744
|
|
ATOMIC_POSITIONS
|
|
O 0.30924161563539E+01 0.15066080355299E+02 0.66403554831236E+00
|
|
O 0.77099244173893E+01 0.70818184225725E+01 0.76316791232619E+00
|
|
O 0.23754634656028E+01 0.57638763276587E+01 0.42923008328531E+01
|
|
O 0.69942362027021E+01 0.13749511839148E+02 0.41932115731377E+01
|
|
O 0.37044261881640E+01 0.10773808753212E+02 0.68366807949995E+01
|
|
O 0.83217270757295E+01 0.27886595786862E+01 0.69377713120972E+01
|
|
O 0.37044286160006E+01 0.46691804471864E+01 0.86908910647239E+01
|
|
O 0.83224096434515E+01 0.12654345848455E+02 0.85926582312789E+01
|
|
O 0.30956045290483E+01 0.69317906019239E+00 0.54336260671774E+01
|
|
O 0.77131953515316E+01 0.86803541936631E+01 0.53332840401790E+01
|
|
O 0.23763083073338E+01 0.99922721419340E+01 0.17923359654606E+01
|
|
O 0.69937576104698E+01 0.20085604619678E+01 0.18936889759815E+01
|
|
Si 0.46409775944961E+00 0.78778843687829E+01 0.30466667814029E+01
|
|
Si 0.50817325343421E+01 -0.10728044496075E+00 0.31469163109919E+01
|
|
Si 0.20315332646709E+01 0.12263881142478E+02 -0.27055815380821E+00
|
|
Si 0.66482396934928E+01 0.42792108322079E+01 -0.17014166954977E+00
|
|
Si 0.20314034731494E+01 0.34938629722729E+01 0.63621459441955E+01
|
|
Si 0.66497066970407E+01 0.11480160789278E+02 0.62629508819001E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.13998428045219E-03 0.13687331040984E-03 -0.79641222760249E-05
|
|
O 0.13878119888167E-03 0.13560766636969E-03 -0.88784241764244E-05
|
|
O 0.24982354151711E-04 -0.94595919709094E-04 0.77338564536064E-04
|
|
O 0.23711402663096E-04 -0.92213830474922E-04 0.76562314680154E-04
|
|
O -0.16494380539648E-03 0.24215374039503E-03 -0.17419103042286E-04
|
|
O -0.16485400105303E-03 0.24199694028311E-03 -0.18039768717564E-04
|
|
O -0.16768475723204E-03 -0.23602988402490E-03 0.14545913523929E-04
|
|
O -0.16667883009884E-03 -0.23660542975973E-03 0.15049504596282E-04
|
|
O 0.14102440401352E-03 -0.13017930343177E-03 0.14850656665696E-04
|
|
O 0.14036472480724E-03 -0.13019945357686E-03 0.15331100965625E-04
|
|
O 0.22961741531618E-04 0.91757836061620E-04 -0.81038034612411E-04
|
|
O 0.21987763219222E-04 0.92231504469379E-04 -0.79162430772354E-04
|
|
Si 0.19505467386978E-03 -0.79337784903377E-06 -0.19480526735656E-05
|
|
Si 0.19581376829781E-03 -0.24927474958212E-05 -0.32078472192068E-06
|
|
Si -0.95691396886044E-04 0.18127157225220E-03 0.53812841489263E-04
|
|
Si -0.94053175727099E-04 0.18353545797110E-03 0.53565510381589E-04
|
|
Si -0.97970801017880E-04 -0.18616048819288E-03 -0.52732753259661E-04
|
|
Si -0.97231054787345E-04 -0.18724451783416E-03 -0.53048859141719E-04
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.41E+02 9.4336E-02
|
|
2 2.34E+02 3.6088E-02
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.000993983081834 278.7 172.00 -212.013963901017 -212.009234468412 -211.990556352212 -211.977121104968 0.0026 4.0905 -0.0008 -1.0735
|
|
|
|
writing restart file (with schema): ./sio2_94.save/
|
|
restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00156 0.00156 (AU)
|
|
ekin : 94.30910 94.30910 (AU)
|
|
epot : -342.86788 -342.86788 (AU)
|
|
total energy : -212.02284 -212.02284 (AU)
|
|
temperature : 162.94211 162.94211 (K )
|
|
enthalpy : -212.01805 -212.01805 (AU)
|
|
econs : -212.00064 -212.00064 (AU)
|
|
pressure : 0.50041 0.50041 (Gpa)
|
|
volume : 1407.79367 1407.79367 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 2.14s CPU 2.17s WALL ( 1 calls)
|
|
main_loop : 22.25s CPU 22.38s WALL ( 100 calls)
|
|
cpr_total : 22.26s CPU 22.38s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 22.26s CPU 22.38s WALL ( 100 calls)
|
|
move_electro : 20.08s CPU 20.19s WALL ( 100 calls)
|
|
|
|
Called by CELL_DYNAMICS:
|
|
formf : 0.10s CPU 0.10s WALL ( 101 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 6.94s CPU 6.97s WALL ( 100 calls)
|
|
vofrho : 1.17s CPU 1.17s WALL ( 100 calls)
|
|
dforce : 1.37s CPU 1.37s WALL ( 2400 calls)
|
|
calphi : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
newd : 10.20s CPU 10.26s WALL ( 100 calls)
|
|
nlfl : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.03s CPU 0.03s WALL ( 100 calls)
|
|
rsg : 0.03s CPU 0.03s WALL ( 100 calls)
|
|
rhoset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
sigset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
tauset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
ortho : 0.25s CPU 0.25s WALL ( 100 calls)
|
|
updatc : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.50s CPU 0.50s WALL ( 100 calls)
|
|
fftb : 8.09s CPU 8.14s WALL ( 58901 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.07s CPU 0.07s WALL ( 401 calls)
|
|
nlfq : 0.28s CPU 0.28s WALL ( 100 calls)
|
|
nlsm1 : 0.05s CPU 0.05s WALL ( 101 calls)
|
|
nlsm2 : 0.26s CPU 0.26s WALL ( 100 calls)
|
|
nlsm1us : 0.10s CPU 0.10s WALL ( 200 calls)
|
|
fft : 0.68s CPU 0.68s WALL ( 1301 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 200 calls)
|
|
fftw : 1.53s CPU 1.54s WALL ( 7200 calls)
|
|
betagx : 1.19s CPU 1.19s WALL ( 1 calls)
|
|
qradx : 0.74s CPU 0.74s WALL ( 1 calls)
|
|
nlinit : 2.12s CPU 2.13s WALL ( 1 calls)
|
|
init_dim : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.86s CPU 0.87s WALL ( 101 calls)
|
|
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.04s CPU 0.05s WALL ( 101 calls)
|
|
calbec : 0.05s CPU 0.05s WALL ( 101 calls)
|
|
caldbec_bgrp : 0.65s CPU 0.65s WALL ( 101 calls)
|
|
exch_corr : 0.65s CPU 0.65s WALL ( 100 calls)
|
|
|
|
|
|
CP : 24.43s CPU 24.59s WALL
|
|
|
|
|
|
This run was terminated on: 9:17:11 19Jun2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|