mirror of https://gitlab.com/QEF/q-e.git
584 lines
34 KiB
Plaintext
584 lines
34 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-5.in
|
|
|
|
Program CP v.6.5 starts on 24Apr2020 at 20:25:35
|
|
|
|
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);
|
|
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), running on 1 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
Fft bands division: nmany = 1
|
|
Reading input from o2-us-para-pbe-5.in
|
|
|
|
Job Title: O2 Crystal
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF
|
|
file type is UPF v.2
|
|
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = 1 restart
|
|
Number of MD Steps = 100
|
|
Print out every 10 MD Steps
|
|
Reads from unit = 53
|
|
Writes to unit = 53
|
|
MD Simulation time step = 12.00
|
|
Electronic fictitious mass (emass) = 900.00
|
|
emass cut-off = 2.80
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [KBar]
|
|
wmass (calculated) = 4432.73 [AU]
|
|
ibrav = 14
|
|
alat = 12.00000000
|
|
a1 = 12.00000000 0.00000000 0.00000000
|
|
a2 = 0.00000000 12.00000000 0.00000000
|
|
a3 = 0.00000000 0.00000000 12.00000000
|
|
|
|
b1 = 0.08333333 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.08333333 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.08333333
|
|
omega = 1728.00000000
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
|
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
|
NOTA BENE: refg, mmx = 0.050000 5760
|
|
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
|
|
-----------------
|
|
Local Spin Density calculation
|
|
Number of Electrons= 12
|
|
Spins up = 7, occupations:
|
|
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
Spins down = 5, occupations:
|
|
1.00 1.00 1.00 1.00 1.00
|
|
|
|
|
|
Exchange and correlations functionals
|
|
-------------------------------------
|
|
Exchange-correlation= SLA PW PBE PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
Ions Simulation Parameters
|
|
--------------------------
|
|
Ions are allowed to move
|
|
Ions dynamics with newton equations
|
|
the temperature is computed for 6 degrees of freedom
|
|
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
|
Zero initial momentum for ions
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
|
3.260309 2.287244 5.163090
|
|
3.260309 2.287244 7.479148
|
|
Ionic position will be re-read from restart file
|
|
|
|
All atoms are allowed to move
|
|
Ionic temperature is not controlled
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
internal stress tensor calculated
|
|
Starting cell generated from CELLDM
|
|
Cell parameters will be re-read from restart file
|
|
Constant VOLUME Molecular dynamics
|
|
cell parameters are not allowed to move
|
|
|
|
Verbosity: iverbosity = 1
|
|
|
|
|
|
|
|
Simulation dimensions initialization
|
|
------------------------------------
|
|
|
|
unit vectors of full simulation cell
|
|
in real space: in reciprocal space (units 2pi/alat):
|
|
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
|
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 2749 1369 349 108671 38401 4801
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
60 60 60 60 60 60 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
|
Local number of cell to store the grid ( nrxx ) = 216000
|
|
Number of x-y planes for each processors:
|
|
| 60, 60 |
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
45 45 45 45 45 45 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
|
Local number of cell to store the grid ( nrxx ) = 91125
|
|
Number of x-y planes for each processors:
|
|
| 45, 45 |
|
|
|
|
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:
|
|
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
|
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
|
54336 54336 54336 54336.00
|
|
Smooth Mesh
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
|
19201 19201 19201 19201.00
|
|
Wave function Mesh
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
|
2401 2401 2401 2401.00
|
|
|
|
Small box Mesh
|
|
ngb = 3490 not distributed to processors
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
cell parameters read from restart file
|
|
ibrav = 14 cell parameters
|
|
|
|
|
|
cell at current step : h(t)
|
|
12.00000 0.00000 0.00000
|
|
0.00000 12.00000 0.00000
|
|
0.00000 0.00000 12.00000
|
|
|
|
cell at previous step : h(t-dt)
|
|
12.00000 0.00000 0.00000
|
|
0.00000 12.00000 0.00000
|
|
0.00000 0.00000 12.00000
|
|
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
|
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
|
|
|
Matrix Multiplication Performances
|
|
ortho mmul, time for parallel driver = 0.00000 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 3490 865 3
|
|
|
|
qqq
|
|
-0.1022 0.5410 0.0000 0.0000
|
|
0.5410 -2.5883 0.0000 0.0000
|
|
0.0000 0.0000 0.2297 0.2861
|
|
0.0000 0.0000 0.2861 0.3565
|
|
|
|
|
|
|
|
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
|
|
0.4798 -1.3236 0.0000 0.0000
|
|
-1.3236 2.2757 0.0000 0.0000
|
|
0.0000 0.0000 0.6278 0.8512
|
|
0.0000 0.0000 0.8512 1.1500
|
|
|
|
Cell parameters from input file are used in electron mass preconditioning
|
|
init_tpiba2= 0.27415568
|
|
|
|
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
|
|
|
|
Ionic velocities set to zero
|
|
Electronic velocities set to zero
|
|
|
|
formf: eself= 28.72384
|
|
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
|
formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
|
|
formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
|
|
formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
|
|
formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274
|
|
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
|
Delta V(G=0): 0.021817Ry, 0.593660eV
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
211 0.000004056844545 0.0 2.92 -31.711984476009 -31.711984476009 -31.711956690029 -31.711952633185 0.0000 0.0000 0.0000 0.0000
|
|
212 0.000017334285307 0.0 24.75 -31.712211435941 -31.712211435941 -31.711976263526 -31.711958929240 0.0000 0.0000 0.0000 0.0000
|
|
213 0.000042425805762 0.0 61.93 -31.712594956839 -31.712594956839 -31.712006553545 -31.711964127739 0.0000 0.0000 0.0000 0.0000
|
|
214 0.000103038506573 0.0 106.00 -31.713070182741 -31.713070182741 -31.712063137997 -31.711960099491 0.0000 0.0000 0.0000 0.0000
|
|
215 0.000260771447136 0.0 150.17 -31.713636634906 -31.713636634906 -31.712209915411 -31.711949143964 0.0000 0.0000 0.0000 0.0000
|
|
216 0.000582037995415 0.0 192.73 -31.714353108666 -31.714353108666 -31.712522124615 -31.711940086620 0.0000 0.0000 0.0000 0.0000
|
|
217 0.001077490797818 0.0 237.17 -31.715270925476 -31.715270925476 -31.713017710066 -31.711940219268 0.0000 0.0000 0.0000 0.0000
|
|
218 0.001669641640561 0.0 290.65 -31.716379158527 -31.716379158527 -31.713617892682 -31.711948251042 0.0000 0.0000 0.0000 0.0000
|
|
219 0.002225835499795 0.0 361.67 -31.717614527629 -31.717614527629 -31.714178463536 -31.711952628036 0.0000 0.0000 0.0000 0.0000
|
|
220 0.002635646339794 0.0 457.78 -31.718940781340 -31.718940781340 -31.714591645138 -31.711955998799 0.0000 0.0000 0.0000 0.0000
|
|
221 0.002872702702125 0.0 582.88 -31.720367139657 -31.720367139657 -31.714829491247 -31.711956788545 0.0000 0.0000 0.0000 0.0000
|
|
222 0.002998785965184 0.0 734.73 -31.721940612217 -31.721940612217 -31.714960353601 -31.711961567635 0.0000 0.0000 0.0000 0.0000
|
|
223 0.003121340672099 0.0 903.87 -31.723681400019 -31.723681400019 -31.715094223051 -31.711972882379 0.0000 0.0000 0.0000 0.0000
|
|
224 0.003348578217607 0.0 1075.62 -31.725553110776 -31.725553110776 -31.715334251008 -31.711985672790 0.0000 0.0000 0.0000 0.0000
|
|
225 0.003769500691702 0.0 1235.04 -31.727495214198 -31.727495214198 -31.715761770227 -31.711992269535 0.0000 0.0000 0.0000 0.0000
|
|
226 0.004446170151317 0.0 1372.86 -31.729479348760 -31.729479348760 -31.716436551090 -31.711990380939 0.0000 0.0000 0.0000 0.0000
|
|
227 0.005391940730302 0.0 1489.27 -31.731525973036 -31.731525973036 -31.717377295762 -31.711985355032 0.0000 0.0000 0.0000 0.0000
|
|
228 0.006537686654501 0.0 1593.78 -31.733663687673 -31.733663687673 -31.718522048533 -31.711984361878 0.0000 0.0000 0.0000 0.0000
|
|
229 0.007722594910167 0.0 1701.65 -31.735878125794 -31.735878125794 -31.719711727117 -31.711989132207 0.0000 0.0000 0.0000 0.0000
|
|
230 0.008741449401570 0.0 1828.49 -31.738108043425 -31.738108043425 -31.720736640751 -31.711995191350 0.0000 0.0000 0.0000 0.0000
|
|
231 0.009434324463490 0.0 1985.18 -31.740288055794 -31.740288055794 -31.721427974870 -31.711993650406 0.0000 0.0000 0.0000 0.0000
|
|
232 0.009762461409789 0.0 2173.96 -31.742410846721 -31.742410846721 -31.721757234909 -31.711994773499 0.0000 0.0000 0.0000 0.0000
|
|
233 0.009820358917641 0.0 2386.35 -31.744491908468 -31.744491908468 -31.721820501163 -31.712000142246 0.0000 0.0000 0.0000 0.0000
|
|
234 0.009783263577208 0.0 2603.85 -31.746534375467 -31.746534375467 -31.721796662525 -31.712013398948 0.0000 0.0000 0.0000 0.0000
|
|
235 0.009833392400325 0.0 2802.10 -31.748485357450 -31.748485357450 -31.721864192156 -31.712030799756 0.0000 0.0000 0.0000 0.0000
|
|
236 0.010107931716153 0.0 2957.95 -31.750253799086 -31.750253799086 -31.722151962138 -31.712044030422 0.0000 0.0000 0.0000 0.0000
|
|
237 0.010675801599580 0.0 3056.97 -31.751766238561 -31.751766238561 -31.722723738994 -31.712047937395 0.0000 0.0000 0.0000 0.0000
|
|
238 0.011523207528882 0.0 3097.98 -31.753000409263 -31.753000409263 -31.723568207074 -31.712044999545 0.0000 0.0000 0.0000 0.0000
|
|
239 0.012538543019360 0.0 3092.61 -31.753961756010 -31.753961756010 -31.724580577085 -31.712042034066 0.0000 0.0000 0.0000 0.0000
|
|
240 0.013516917892132 0.0 3059.90 -31.754630231047 -31.754630231047 -31.725559856631 -31.712042938738 0.0000 0.0000 0.0000 0.0000
|
|
241 0.014211132124497 0.0 3018.75 -31.754935878537 -31.754935878537 -31.726256444272 -31.712045312147 0.0000 0.0000 0.0000 0.0000
|
|
242 0.014423202226849 0.0 2981.09 -31.754784240280 -31.754784240280 -31.726462605011 -31.712039402784 0.0000 0.0000 0.0000 0.0000
|
|
243 0.014088710817628 0.0 2947.72 -31.754127041677 -31.754127041677 -31.726122425622 -31.712033714805 0.0000 0.0000 0.0000 0.0000
|
|
244 0.013300181453236 0.0 2907.75 -31.752952663580 -31.752952663580 -31.725327743763 -31.712027562310 0.0000 0.0000 0.0000 0.0000
|
|
245 0.012255007007604 0.0 2841.72 -31.751278477304 -31.751278477304 -31.724280936283 -31.712025929276 0.0000 0.0000 0.0000 0.0000
|
|
246 0.011163649251172 0.0 2727.84 -31.749108379371 -31.749108379371 -31.723192706807 -31.712029057556 0.0000 0.0000 0.0000 0.0000
|
|
247 0.010172030479045 0.0 2550.03 -31.746430317436 -31.746430317436 -31.722203878454 -31.712031847975 0.0000 0.0000 0.0000 0.0000
|
|
248 0.009328669333873 0.0 2304.76 -31.743253373206 -31.743253373206 -31.721357194707 -31.712028525373 0.0000 0.0000 0.0000 0.0000
|
|
249 0.008592100021267 0.0 2003.70 -31.739640511898 -31.739640511898 -31.720604513844 -31.712012413822 0.0000 0.0000 0.0000 0.0000
|
|
250 0.007859908664115 0.0 1670.73 -31.735728229055 -31.735728229055 -31.719855542874 -31.711995634210 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
251 0.007009915127855 0.0 1334.47 -31.731663557047 -31.731663557047 -31.718985520972 -31.711975605844 0.0000 0.0000 0.0000 0.0000
|
|
252 0.005952156594187 0.0 1020.00 -31.727594811604 -31.727594811604 -31.717904336664 -31.711952180069 0.0000 0.0000 0.0000 0.0000
|
|
253 0.004680594279958 0.0 743.46 -31.723668204376 -31.723668204376 -31.716604983303 -31.711924389023 0.0000 0.0000 0.0000 0.0000
|
|
254 0.003297908459716 0.0 511.12 -31.720047902398 -31.720047902398 -31.715192084924 -31.711894176464 0.0000 0.0000 0.0000 0.0000
|
|
255 0.001990107174488 0.0 322.40 -31.716920422198 -31.716920422198 -31.713857510564 -31.711867403390 0.0000 0.0000 0.0000 0.0000
|
|
256 0.000956509715216 0.0 174.82 -31.714467915888 -31.714467915888 -31.712807011944 -31.711850502229 0.0000 0.0000 0.0000 0.0000
|
|
257 0.000332238980368 0.0 68.61 -31.712830072572 -31.712830072572 -31.712178282607 -31.711846043626 0.0000 0.0000 0.0000 0.0000
|
|
258 0.000146103915514 0.0 9.26 -31.712085605648 -31.712085605648 -31.711997618932 -31.711851515016 0.0000 0.0000 0.0000 0.0000
|
|
259 0.000331698877840 0.0 7.10 -31.712261449538 -31.712261449538 -31.712193978487 -31.711862279609 0.0000 0.0000 0.0000 0.0000
|
|
260 0.000776248258625 0.0 73.37 -31.713348471011 -31.713348471011 -31.712651457747 -31.711875209488 0.0000 0.0000 0.0000 0.0000
|
|
261 0.001376234727277 0.0 214.23 -31.715301138470 -31.715301138470 -31.713265890054 -31.711889655327 0.0000 0.0000 0.0000 0.0000
|
|
262 0.002076143236916 0.0 425.42 -31.718023496642 -31.718023496642 -31.713981818063 -31.711905674826 0.0000 0.0000 0.0000 0.0000
|
|
263 0.002881387289410 0.0 690.57 -31.721364528451 -31.721364528451 -31.714803855844 -31.711922468555 0.0000 0.0000 0.0000 0.0000
|
|
264 0.003844647519398 0.0 984.61 -31.725137758229 -31.725137758229 -31.715783553344 -31.711938905825 0.0000 0.0000 0.0000 0.0000
|
|
265 0.005028349872327 0.0 1281.07 -31.729154053200 -31.729154053200 -31.716983300959 -31.711954951086 0.0000 0.0000 0.0000 0.0000
|
|
266 0.006454001165457 0.0 1559.70 -31.733243521141 -31.733243521141 -31.718425677294 -31.711971676128 0.0000 0.0000 0.0000 0.0000
|
|
267 0.008060812088896 0.0 1811.01 -31.737255693001 -31.737255693001 -31.720050306144 -31.711989494055 0.0000 0.0000 0.0000 0.0000
|
|
268 0.009698920143073 0.0 2036.18 -31.741050140990 -31.741050140990 -31.721705567896 -31.712006647753 0.0000 0.0000 0.0000 0.0000
|
|
269 0.011167527141434 0.0 2243.00 -31.744501866824 -31.744501866824 -31.723192356957 -31.712024829816 0.0000 0.0000 0.0000 0.0000
|
|
270 0.012282608966898 0.0 2440.11 -31.747496433234 -31.747496433234 -31.724314364542 -31.712031755575 0.0000 0.0000 0.0000 0.0000
|
|
271 0.012941375605621 0.0 2631.67 -31.749976607893 -31.749976607893 -31.724974566515 -31.712033190909 0.0000 0.0000 0.0000 0.0000
|
|
272 0.013153893087640 0.0 2814.40 -31.751924436788 -31.751924436788 -31.725186457792 -31.712032564704 0.0000 0.0000 0.0000 0.0000
|
|
273 0.013031911735886 0.0 2977.37 -31.753351812162 -31.753351812162 -31.725065535129 -31.712033623393 0.0000 0.0000 0.0000 0.0000
|
|
274 0.012745128999010 0.0 3105.04 -31.754282719177 -31.754282719177 -31.724783442167 -31.712038313168 0.0000 0.0000 0.0000 0.0000
|
|
275 0.012464063824436 0.0 3182.37 -31.754744196502 -31.754744196502 -31.724510316417 -31.712046252592 0.0000 0.0000 0.0000 0.0000
|
|
276 0.012307729466416 0.0 3200.20 -31.754771489774 -31.754771489774 -31.724368179006 -31.712060449539 0.0000 0.0000 0.0000 0.0000
|
|
277 0.012310250544638 0.0 3158.93 -31.754390010200 -31.754390010200 -31.724378783794 -31.712068533250 0.0000 0.0000 0.0000 0.0000
|
|
278 0.012416251628771 0.0 3068.71 -31.753643248892 -31.753643248892 -31.724489196369 -31.712072944740 0.0000 0.0000 0.0000 0.0000
|
|
279 0.012506972390298 0.0 2946.31 -31.752570086830 -31.752570086830 -31.724578829455 -31.712071857064 0.0000 0.0000 0.0000 0.0000
|
|
280 0.012447435866763 0.0 2810.10 -31.751209503143 -31.751209503143 -31.724512362732 -31.712064926865 0.0000 0.0000 0.0000 0.0000
|
|
281 0.012135696734065 0.0 2675.01 -31.749603211239 -31.749603211239 -31.724189485877 -31.712053789143 0.0000 0.0000 0.0000 0.0000
|
|
282 0.011535170545371 0.0 2549.35 -31.747796601387 -31.747796601387 -31.723576678607 -31.712041508062 0.0000 0.0000 0.0000 0.0000
|
|
283 0.010681246756558 0.0 2433.90 -31.745835426763 -31.745835426763 -31.722712336845 -31.712031090088 0.0000 0.0000 0.0000 0.0000
|
|
284 0.009665862177834 0.0 2323.19 -31.743761235972 -31.743761235972 -31.721689910923 -31.712024048745 0.0000 0.0000 0.0000 0.0000
|
|
285 0.008609747991438 0.0 2208.38 -31.741610615673 -31.741610615673 -31.720630046023 -31.712020298031 0.0000 0.0000 0.0000 0.0000
|
|
286 0.007630524570106 0.0 2080.80 -31.739417982415 -31.739417982415 -31.719649506511 -31.712018981941 0.0000 0.0000 0.0000 0.0000
|
|
287 0.006812213023336 0.0 1935.21 -31.737221270834 -31.737221270834 -31.718835939896 -31.712023726873 0.0000 0.0000 0.0000 0.0000
|
|
288 0.006183103048417 0.0 1771.75 -31.735040162244 -31.735040162244 -31.718207780392 -31.712024677344 0.0000 0.0000 0.0000 0.0000
|
|
289 0.005711251309303 0.0 1595.85 -31.732897335894 -31.732897335894 -31.717736032125 -31.712024780816 0.0000 0.0000 0.0000 0.0000
|
|
290 0.005322651078902 0.0 1416.34 -31.730800677454 -31.730800677454 -31.717344807622 -31.712022156543 0.0000 0.0000 0.0000 0.0000
|
|
291 0.004935500522945 0.0 1242.51 -31.728755680881 -31.728755680881 -31.716951250741 -31.712015750218 0.0000 0.0000 0.0000 0.0000
|
|
292 0.004493610011508 0.0 1081.50 -31.726774768498 -31.726774768498 -31.716500077763 -31.712006467752 0.0000 0.0000 0.0000 0.0000
|
|
293 0.003982420433434 0.0 936.75 -31.724878877974 -31.724878877974 -31.715979347800 -31.711996927366 0.0000 0.0000 0.0000 0.0000
|
|
294 0.003423313971029 0.0 808.01 -31.723089513157 -31.723089513157 -31.715413091407 -31.711989777436 0.0000 0.0000 0.0000 0.0000
|
|
295 0.002855688493952 0.0 692.35 -31.721419332563 -31.721419332563 -31.714841665422 -31.711985976928 0.0000 0.0000 0.0000 0.0000
|
|
296 0.002320294179897 0.0 585.89 -31.719871061176 -31.719871061176 -31.714304862882 -31.711984568702 0.0000 0.0000 0.0000 0.0000
|
|
297 0.001850059957630 0.0 485.41 -31.718445649991 -31.718445649991 -31.713834078938 -31.711984018981 0.0000 0.0000 0.0000 0.0000
|
|
298 0.001465415734117 0.0 389.61 -31.717150528706 -31.717150528706 -31.713449063089 -31.711983647355 0.0000 0.0000 0.0000 0.0000
|
|
299 0.001169771314344 0.0 299.48 -31.716002684195 -31.716002684195 -31.713157464957 -31.711987693642 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 300
|
|
|
|
from rhoofr: total integrated electronic density
|
|
spin up
|
|
in g-space = 7.000000 in r-space = 7.000000
|
|
spin down
|
|
in g-space = 5.000000 in r-space = 5.000000
|
|
Total Electronic Pressure (GPa) -9.93800 300
|
|
Pressure of Nuclei (GPa) 0.02341 300
|
|
Pressure Total (GPa) -2.23893 300
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.71500374351 Hartree a.u.
|
|
kinetic energy = 12.93586 Hartree a.u.
|
|
electrostatic energy = -28.57535 Hartree a.u.
|
|
esr = 0.07525 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.25396 Hartree a.u.
|
|
n-l pseudopotential energy = 6.83549 Hartree a.u.
|
|
exchange-correlation energy = -6.65704 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-28.92 -22.19 -12.70 -11.78 -11.78 -8.23 -8.23
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.48 -20.30 -11.95 -9.79 -9.79
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.023884
|
|
|
|
Total stress (GPa)
|
|
-0.03993431 0.14373935 0.62847131
|
|
0.14373935 -0.26760677 -1.31501862
|
|
0.62847302 -1.31502217 -6.40926041
|
|
ATOMIC_POSITIONS
|
|
O 0.32511676836236E+01 0.20250907271137E+01 0.49138154653879E+01
|
|
O 0.29862812396644E+01 0.25721401740455E+01 0.76066217573285E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.30341779375886E-04 -0.44818929539447E-04 -0.26075108583959E-03
|
|
O -0.30341779375831E-04 0.44818929539434E-04 0.26075108583962E-03
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.77671820071462E-02 0.19901917345213E-01 0.11203578940862E+00
|
|
O 0.11435887412658E-01 -0.20582480483067E-01 -0.11153611237817E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.18E+02 1.2784E-01
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
300 0.000946972519289 0.0 217.73 -31.715003743511 -31.715003743511 -31.712935261232 -31.711988288713 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
301 0.000766901201806 0.0 147.52 -31.714156942529 -31.714156942529 -31.712755440467 -31.711988539265 0.0000 0.0000 0.0000 0.0000
|
|
302 0.000600706618439 0.0 91.22 -31.713454482581 -31.713454482581 -31.712587849299 -31.711987142681 0.0000 0.0000 0.0000 0.0000
|
|
303 0.000437418232100 0.0 49.56 -31.712892049825 -31.712892049825 -31.712421181413 -31.711983763181 0.0000 0.0000 0.0000 0.0000
|
|
304 0.000289716561293 0.0 21.69 -31.712475488686 -31.712475488686 -31.712269425309 -31.711979708748 0.0000 0.0000 0.0000 0.0000
|
|
305 0.000183965314489 0.0 5.84 -31.712216457809 -31.712216457809 -31.712160970508 -31.711977005193 0.0000 0.0000 0.0000 0.0000
|
|
306 0.000142277953118 0.0 0.29 -31.712121690914 -31.712121690914 -31.712118980654 -31.711976702701 0.0000 0.0000 0.0000 0.0000
|
|
307 0.000170342367724 0.0 4.10 -31.712187354069 -31.712187354069 -31.712148442796 -31.711978100428 0.0000 0.0000 0.0000 0.0000
|
|
308 0.000258406118444 0.0 17.51 -31.712404450876 -31.712404450876 -31.712238082915 -31.711979676797 0.0000 0.0000 0.0000 0.0000
|
|
309 0.000390942270176 0.0 41.84 -31.712769140374 -31.712769140374 -31.712371626808 -31.711980684538 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 310
|
|
Pressure of Nuclei (GPa) 0.00851 310
|
|
Pressure Total (GPa) -2.24042 310
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.71328657829 Hartree a.u.
|
|
kinetic energy = 12.92974 Hartree a.u.
|
|
electrostatic energy = -28.57834 Hartree a.u.
|
|
esr = 0.07237 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.24699 Hartree a.u.
|
|
n-l pseudopotential energy = 6.83589 Hartree a.u.
|
|
exchange-correlation energy = -6.65358 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-28.82 -22.26 -12.69 -11.76 -11.76 -8.26 -8.25
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.40 -20.39 -11.94 -9.78 -9.78
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.023884
|
|
|
|
Total stress (GPa)
|
|
-0.02615412 0.10173800 0.64231059
|
|
0.10173800 -0.19876049 -1.29700741
|
|
0.64231234 -1.29701100 -6.49633671
|
|
ATOMIC_POSITIONS
|
|
O 0.32524132414837E+01 0.20248027076637E+01 0.49081624455101E+01
|
|
O 0.29850356818043E+01 0.25724281934955E+01 0.76122747772063E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.10206967376636E-04 0.41707988163428E-04 0.15449439219439E-03
|
|
O 0.10206967376691E-04 -0.41707988163442E-04 -0.15449439219428E-03
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.91626064896668E-02 0.22311641096019E-01 0.10657735813957E+00
|
|
O 0.11864141730353E-01 -0.22283661302526E-01 -0.10607656793688E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 7.89E+01 1.3049E-01
|
|
310 0.000554908157267 0.0 78.94 -31.713286578292 -31.713286578292 -31.712536649095 -31.711981740938 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.02s CPU 0.03s WALL ( 3 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.21690 0.00610 (AU)
|
|
ekin : 13.16722 13.16443 (AU)
|
|
epot : -51.11571 -51.81348 (AU)
|
|
total energy : -31.14515 -31.73173 (AU)
|
|
temperature : 463.36528 1436.08055 (K )
|
|
enthalpy : -31.14515 -31.73173 (AU)
|
|
econs : -31.14074 -31.71809 (AU)
|
|
pressure : 1.04227 -0.26799 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 1.29s CPU 1.33s WALL ( 1 calls)
|
|
main_loop : 28.00s CPU 30.00s WALL ( 100 calls)
|
|
cpr_total : 28.02s CPU 30.03s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 28.02s CPU 30.03s WALL ( 100 calls)
|
|
move_electro : 27.63s CPU 29.63s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 5.81s CPU 5.84s WALL ( 100 calls)
|
|
vofrho : 17.95s CPU 19.88s WALL ( 100 calls)
|
|
dforce : 1.03s CPU 1.04s WALL ( 600 calls)
|
|
calphi : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
newd : 2.67s CPU 2.70s WALL ( 100 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
rhoset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
ortho : 0.08s CPU 0.08s WALL ( 100 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.37s CPU 0.37s WALL ( 100 calls)
|
|
fftb : 1.57s CPU 1.58s WALL ( 9901 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.02s CPU 0.02s WALL ( 201 calls)
|
|
nlfq : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
nlsm1 : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
nlsm2 : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
fft : 3.78s CPU 3.87s WALL ( 2303 calls)
|
|
ffts : 0.15s CPU 0.15s WALL ( 200 calls)
|
|
fftw : 1.30s CPU 1.31s WALL ( 1800 calls)
|
|
betagx : 0.69s CPU 0.69s WALL ( 1 calls)
|
|
qradx : 0.47s CPU 0.48s WALL ( 1 calls)
|
|
nlinit : 1.25s CPU 1.27s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
from_restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
calbec : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
|
|
|
|
CP : 29.43s CPU 31.49s WALL
|
|
|
|
|
|
This run was terminated on: 20:26: 7 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|