mirror of https://gitlab.com/QEF/q-e.git
536 lines
29 KiB
Plaintext
536 lines
29 KiB
Plaintext
RUNNING ,mpirun -np 1 /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input Al.uspp.in
|
|
|
|
Program CP v.7.1 starts on 26Jan2023 at 17:45:29
|
|
Git branch: develop
|
|
Last git commit: c26da09475d1f842f2ba797043133b42aae31e91-dirty
|
|
Last git commit date: Fri Jan 20 21:04:51 2023 +0000
|
|
Last git commit subject: Merge branch 'edft_tests' 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), running on 1 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
4445 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from Al.uspp.in
|
|
Message from routine system_checkin :
|
|
degauss is not used in CP
|
|
Warning: card &CELL ignored
|
|
Warning: card CELL_DYNAMICS='NONE' ignored
|
|
Warning: card / ignored
|
|
|
|
Job Title: MD Simulation
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/scratch/rbertoss/q-e/test-suite/..//pseudo/Al.pbe-nl-rrkjus_psl.1.0.0.UPF
|
|
file type is xml
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = -1 from_scratch
|
|
Number of MD Steps = 2
|
|
Print out every 1 MD Steps
|
|
Reads from unit = 50
|
|
Writes to unit = 51
|
|
MD Simulation time step = 20.00
|
|
Electronic fictitious mass (emass) = 400.00
|
|
emass cut-off = 2.50
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [KBar]
|
|
wmass (calculated) = 29898.79 [AU]
|
|
initial cell from CELL_PARAMETERS card
|
|
7.92000000 0.00000000 0.00000000
|
|
0.00000000 5.60030000 0.00000000
|
|
0.00000000 0.00000000 2.80000000
|
|
ibrav = 0
|
|
alat = 14.96663091
|
|
a1 = 14.96663091 0.00000000 0.00000000
|
|
a2 = 0.00000000 10.58303322 0.00000000
|
|
a3 = 0.00000000 0.00000000 5.29123315
|
|
|
|
b1 = 0.06681530 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.09449087 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.18899186
|
|
omega = 838.09086353
|
|
|
|
========================================
|
|
| CONJUGATE GRADIENT |
|
|
========================================
|
|
| iterations = 75 |
|
|
| conv_thr = 0.00000500000 a.u. |
|
|
| passop = 0.30000 a.u. |
|
|
| niter_cg_restart = 20 |
|
|
| band precoditioning (pre_state) = F |
|
|
========================================
|
|
ensemble-DFT calculation = T
|
|
grand-canonical calculation = F
|
|
|
|
=====================================
|
|
| ensemble-DFT parameters |
|
|
=====================================
|
|
| ninner = 2 |
|
|
| etemp = 0.02000 a.u. |
|
|
| ismear = 1 |
|
|
| fermi energy = 0.00000 a.u. |
|
|
=====================================
|
|
Full inner-cycle every: 1 Iterations
|
|
With step : 2.9999999999999999E-002
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 15.0 Ry, Ecutrho = 70.0 Ry, Ecuts = 60.0 Ry
|
|
Gcutwfc = 9.2 , Gcutrho = 19.9 Gcuts = 18.5
|
|
NOTA BENE: refg, mmx = 0.050000 1680
|
|
Orthog. with Gram-Schmidt
|
|
Electron dynamics with conjugate gradient
|
|
Electron dynamics : the temperature is not controlled
|
|
initial random displacement of el. coordinates with amplitude= 0.020000
|
|
|
|
Electronic states
|
|
-----------------
|
|
Number of Electrons= 24, of States = 16
|
|
Occupation numbers :
|
|
1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
|
|
1.50 1.50 1.50 1.50 1.50 1.50
|
|
|
|
|
|
Exchange and correlations functionals
|
|
-------------------------------------
|
|
Exchange-correlation= 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 24 degrees of freedom
|
|
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
|
Initial ion velocities read from input
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 8 mass = 49181.53 (a.u.), 26.98 (amu) rcmax = 0.50 (a.u.)
|
|
3.863898 2.535147 0.173570
|
|
11.170084 2.482099 0.150458
|
|
3.612131 7.794972 -0.298768
|
|
11.236263 7.833463 0.063241
|
|
-0.034487 0.123360 2.650890
|
|
7.513292 0.183961 2.636190
|
|
-0.044300 5.416586 2.595599
|
|
7.583011 5.379323 2.612043
|
|
Ionic position read from input file
|
|
|
|
All atoms are allowed to move
|
|
Ionic temperature is not controlled
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
Starting cell generated from CELLDM
|
|
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 14.9666 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 10.5830 0.0000 0.0000 1.4142 0.0000
|
|
3 0.0000 0.0000 5.2912 0.0000 0.0000 2.8286
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 887 755 191 8285 6643 833
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
40 30 15 40 30 15 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 30 15
|
|
Local number of cell to store the grid ( nrxx ) = 18000
|
|
Number of x-y planes for each processors:
|
|
| 30, 15 |
|
|
Using Slab Decomposition
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
40 27 15 40 27 15 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 27 15
|
|
Local number of cell to store the grid ( nrxx ) = 16200
|
|
Number of x-y planes for each processors:
|
|
| 27, 15 |
|
|
Using Slab Decomposition
|
|
|
|
Small Box Real Mesh
|
|
-------------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
10 10 10 10 10 10 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
|
|
Local number of cell to store the grid ( nrxx ) = 1000
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
3.7417 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 3.5277 0.0000 0.0000 1.0607 0.0000
|
|
0.0000 0.0000 3.5275 0.0000 0.0000 1.0607
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
|
4143 4143 4143 4143.00
|
|
Smooth Mesh
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
|
3322 3322 3322 3322.00
|
|
Wave function Mesh
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
|
417 417 417 417.00
|
|
|
|
Small box Mesh
|
|
ngb = 231 not distributed to processors
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
ibrav = 0 cell parameters read from input file
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
3.7417 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 3.5277 0.0000 0.0000 1.0607 0.0000
|
|
0.0000 0.0000 3.5275 0.0000 0.0000 1.0607
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Matrix Multiplication Performances
|
|
ortho mmul, time for parallel driver = 0.00000 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 8 231 827 3
|
|
|
|
qqq
|
|
-0.0307 -0.0349 0.0000 0.0000
|
|
-0.0349 -0.0238 0.0000 0.0000
|
|
0.0000 0.0000 0.0021 -0.0072
|
|
0.0000 0.0000 -0.0072 -0.0323
|
|
|
|
|
|
|
|
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
|
|
0.2664 0.5248 0.0000 0.0000
|
|
0.5248 0.6698 0.0000 0.0000
|
|
0.0000 0.0000 0.1088 0.1780
|
|
0.0000 0.0000 0.1780 0.3023
|
|
|
|
Cell parameters from input file are used in electron mass preconditioning
|
|
init_tpiba2= 0.17624290
|
|
|
|
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
|
|
|
|
|
|
|
|
Wave Initialization: random initial wave-functions
|
|
Occupation number from init
|
|
nbnd = 16
|
|
1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
|
|
1.50 1.50 1.50 1.50 1.50 1.50
|
|
|
|
formf: eself= 57.44769
|
|
formf: vps(g=0)= -0.0056654 rhops(g=0)= -0.0035796
|
|
formf: vps(g=0)= -0.0055656 rhops(g=0)= -0.0035404
|
|
formf: vps(g=0)= -0.0054657 rhops(g=0)= -0.0035016
|
|
formf: vps(g=0)= -0.0053658 rhops(g=0)= -0.0034632
|
|
formf: vps(g=0)= -0.0053658 rhops(g=0)= -0.0034632
|
|
formf: sum_g vps(g)= 0.4344037 sum_g rhops(g)= -2.0355731
|
|
Delta V(G=0): 0.022491Ry, 0.612013eV
|
|
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
|
|
-2.8834111334914780 -18.710122174126823 -7.1493942120828535 0.62503490158628960 9.3464359430308690 9.3464359430308690
|
|
-8.9504653354898593 -11.879391518174799 -7.3849338617438880 0.56542624852348999 0.65373577903179947 6.1100995823880968
|
|
-11.777184585413071 -4.3300915272480465 -12.006552838456919 0.59321321159512508 0.40056112097071517 2.4474683379640747
|
|
-13.064438208179828 -3.0692642792875384 -12.940185530349364 0.57363965143427909 0.64589985976006159 1.5808194562581870
|
|
-14.002560862535612 -1.7090986349497663 -14.010879177758483 0.57608355782930543 0.52156415724555993 0.82449876746068551
|
|
-14.533471188129459 -1.6891924249300025 -14.623351483882661 0.60397620416419273 0.97924318915594522 0.80738480250334776
|
|
-15.114651206087967 -2.3139196768758850 -14.172425168251419 0.45170654342757705 1.3006891721475713 1.0501566703726097
|
|
-15.630994089691779 -2.1536951585097710 -15.054341959009378 0.34843786195282511 1.1277610642423779 1.1843258042006464
|
|
-16.007703293827603 -2.8593209807276634 -15.738170973276624 0.30692144729048509 1.2192371710193501 1.4439740430788128
|
|
-16.520260035445450 -3.4180143625271637 -16.140849308934609 0.25991936249953540 1.1186972307614531 1.6153697632836872
|
|
-17.029176947582172 -3.5279834002321540 -16.613741005715035 0.21191591044474439 1.0505059968409636 1.6969556234450813
|
|
-17.420897154537499 -3.6547122825962757 -17.205359159616350 0.18603017646856912 1.0298630801902051 1.7476319453072413
|
|
-17.805893145524934 -3.6280792262907329 -17.684764699104257 0.17071158009017964 0.97348509714903653 1.7012936540581796
|
|
-18.130469427796140 -3.0326642693106889 -18.007143119545312 0.15254263684837990 0.90028797809175809 1.5316542239523774
|
|
-18.372764067587553 -2.7850596872686819 -18.332355743471268 0.14561749546878766 0.91067540366867672 1.3948398286786650
|
|
-18.593386531663555 -2.7240577769363528 -18.581008510336176 0.14338041709948318 0.93514514861316178 1.3043776988812672
|
|
-18.809637770579901 -2.5599635644785024 -18.779123194118426 0.13765830774152091 0.93593200580016955 1.2208088360349540
|
|
-19.001308786751643 -2.3504059675371418 -18.966266825829805 0.13058679449514179 0.93371808692305913 1.1398912908813239
|
|
-19.164808253006886 -2.2125279918441301 -19.138058219373704 0.12480912569910654 0.94178178309104876 1.0735288524561706
|
|
-19.312119381376498 -2.1164652816638365 -19.288761786451644 0.11952469413245508 0.94939699090296092 1.0192050621693971
|
|
-19.446175380582218 -1.9346787149101037 -19.934001381935403 0.94040599273444225 0.96982366240479445 0.96982366240479445
|
|
-20.359750393574423 -1.5414798955222322 -18.422999783139201 0.56378528798572514 0.78122969921765695 0.75765504807466399
|
|
-20.750772888439005 -0.46160198074603337 -20.729262620045418 0.54141039231653265 0.34601235565327132 0.26215800795690702
|
|
-20.877469629374161 -0.15113830284773364 -20.871819156730041 0.52334120652518812 0.28758385515248008 7.5392410587341877E-002
|
|
-20.916865349102235 -4.9540050512954993E-002 -20.919871439044190 0.55554836988255529 0.33015002397531945 2.4890806162968050E-002
|
|
-20.930948186684773 -1.9422117999512351E-002 -20.930277711886632 0.53880788850784256 0.38542663404929833 9.5935796381663059E-003
|
|
-20.936340521914616 -7.4160999620645433E-003 -20.936590345126618 0.55619470711875485 0.37291566171101043 3.5775960989440640E-003
|
|
-20.938070605513609 -4.2820289562725267E-003 -20.939152093502734 0.71957093585984744 0.52134249268645461 1.8651528680488343E-003
|
|
-20.937232193806778 -7.4523838387611846E-003 -20.936285056255176 0.66118142028144133 1.0249944948727572 1.9117714218461891E-003
|
|
-20.935317182955984 -1.7782966049611541E-002 -20.919577193479142 0.39607251818075212 1.3844312280421340 2.6467160572823762E-003
|
|
-20.936843768640212 -6.5686135055554717E-003 -20.930198635559421 0.17393717099614894 0.74204489351256508 1.9639821348840969E-003
|
|
-20.936967760170134 -3.0396300678814168E-003 -20.936472786873502 0.11847774071116467 0.72605676377225792 1.4259625129604775E-003
|
|
-20.937043607627402 -2.3637324095338169E-003 -20.937037759693567 0.11725351010313381 0.81015837598035934 1.1552554737089325E-003
|
|
-20.937119739909875 -2.0278590414935615E-003 -20.937123677513000 0.11823249316341745 0.86618124473096036 1.0006606241994584E-003
|
|
-20.937202112660245 -1.7847347419472266E-003 -20.937193031962369 0.11574208794354841 0.88341702853372717 8.8400063520099013E-004
|
|
-20.937282771762845 -1.5182608342077181E-003 -20.937279480576830 0.11466827652681787 0.85230408529302137 7.5343735278342978E-004
|
|
-20.937355534377460 -1.3104860134545040E-003 -20.937366869848020 0.11916270244446359 0.86372373165054572 6.5076172191101266E-004
|
|
-20.937423140983206 -1.2499936121617332E-003 -20.937437366706799 0.12513837431052785 0.95304628238322286 6.2020603978459531E-004
|
|
-20.937493424830777 -1.2965033570648912E-003 -20.937493604468763 0.12520769055648676 1.0345222993401035 6.4161697834257928E-004
|
|
-20.937571130817226 -1.3153628581479369E-003 -20.937559003948611 0.12076167255782477 1.0115152089152122 6.4900533189174122E-004
|
|
-20.937652973738842 -1.2274280069024671E-003 -20.937972446381039 1.1328766171121631 6.1369294368967750E-004 6.1369294368967750E-004
|
|
-20.938300540322661 -1.5965466877383247E-003 -20.934571943137342 0.55786256696769887 1.2874017229463524 7.9006935306610957E-004
|
|
-20.938706791650322 -5.2500625364854624E-004 -20.938954527042767 0.96671211860336481 0.33009048937722357 2.6079437939553854E-004
|
|
-20.938875990114042 -3.2057926904125041E-004 -20.938608645100899 0.67539437666394109 0.61206601456480159 1.5962337641752807E-004
|
|
-20.938930681402901 -6.7729044354771620E-005 -20.938921598263043 0.61439552475132442 0.21077806594138182 3.3645106560319746E-005
|
|
-20.938934275615601 -3.1500641301548120E-005 -20.938930181962419 0.55563285369864635 0.46788976551501010 1.5742201019235535E-005
|
|
-20.938931692225694 -7.8947161356087191E-006 -20.938932862496230 0.64115869958825222 0.25032435392302615 3.9406562994665392E-006
|
|
-20.938930427768668 -3.1053948633354069E-006 -20.938930765930998 0.70065906087824148 0.38806799025141919 1.5292425704055746E-006
|
|
-20.938931162450114 -1.4253003158242970E-006 -20.938931340582286 0.76926734207468850 0.47192066597170546 7.2168117225808141E-007
|
|
-20.938932910073426 -9.8718314332257174E-007 -20.938932422382550 0.58229327246578466 0.69033414938986615 4.9820115818146412E-007
|
|
-20.938934532495388 -2.8158570103836878E-007 -20.938934628146136 0.82207605645070780 0.27804230661242590 1.3852099917775635E-007
|
|
NOTE: eigenvalues are not computed without ortho
|
|
Occupations :
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 1.493308 0.506656 0.000026 0.000010 0.000000
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
|
|
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 1 160 -20.938935 -20.957040 -20.950950 52
|
|
|
|
writing restart file (with schema): ./out/cp_51.save/
|
|
restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
* Physical Quantities at step: 2
|
|
-20.935365613058536 -2.1079358262522593E-003 -20.935904435727807 1.0138847825189414 1.0540419423034943E-003 1.0540419423034943E-003
|
|
-20.938384632941350 -3.6091445190344136E-004 -20.938346229980635 0.96333501294661783 0.43259323043026432 4.5597140883005889E-004
|
|
-20.938476611271309 -8.3498622498077903E-004 -20.937830838372825 0.68740186792645364 0.87526690182208700 3.9909668232613785E-004
|
|
-20.938790942712210 -3.2870347896164065E-004 -20.938723241378817 0.59783748101143197 0.33744680695694113 1.3467390111806391E-004
|
|
-20.938910151397835 -9.3675133870764368E-005 -20.938910924437145 0.60199232841705119 0.27193441048669326 3.6622467908483927E-005
|
|
-20.938945886657066 -1.8852565438343305E-005 -20.938946126802779 0.60842947912352574 0.20892971220828579 7.6515216804767290E-006
|
|
-20.938953470899129 -5.7751547530839036E-006 -20.938952288058331 0.52077526948005814 0.32715156424691244 2.5032072866371259E-006
|
|
-20.938955009768371 -1.6292925578078969E-006 -20.938955305673986 0.63076169764887635 0.29457219943522012 7.3737527606696761E-007
|
|
-20.938955393816087 -4.9694621567326392E-007 -20.938955456937450 0.70138140619011358 0.30929772762812613 2.2806849729667528E-007
|
|
-20.938955761051631 -1.6346542379337345E-007 -20.938955735528637 0.63113214352758851 0.35112984762173227 8.0081656703099046E-008
|
|
-20.938956033383008 -8.2874928473354036E-008 -20.938956024263952 0.58052655128820241 0.51133409407669461 4.0948481382440009E-008
|
|
NOTE: eigenvalues are not computed without ortho
|
|
Occupations :
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 1.497639 0.502325 0.000026 0.000010 0.000000
|
|
|
|
|
|
total energy = -20.93895616669 Hartree a.u.
|
|
kinetic energy = 6.00144 Hartree a.u.
|
|
electrostatic energy = -20.94952 Hartree a.u.
|
|
esr = 0.00000 Hartree a.u.
|
|
eself = 57.44769 Hartree a.u.
|
|
pseudopotential energy = -0.50284 Hartree a.u.
|
|
n-l pseudopotential energy = 5.01231 Hartree a.u.
|
|
exchange-correlation energy = -10.50034 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
0.00 0.00 0.00 0.00 0.00 0.00
|
|
|
|
Allocated memory (kb) = 12048
|
|
|
|
CELL_PARAMETERS
|
|
14.96663091 0.00000000 0.00000000
|
|
0.00000000 10.58303322 0.00000000
|
|
0.00000000 0.00000000 5.29123315
|
|
|
|
System Density [g/cm^3] : 2.8859933084
|
|
|
|
|
|
System Volume [A.U.^3] : 838.0908635324
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
ATOMIC_POSITIONS
|
|
Al 0.38626900725206E+01 0.25333015634000E+01 0.17578379475191E+00
|
|
Al 0.11167358629977E+02 0.24804712959914E+01 0.15009549728277E+00
|
|
Al 0.36152385188317E+01 0.77929889822259E+01 -0.30067324719204E+00
|
|
Al 0.11241337676949E+02 0.78333836912203E+01 0.62513590400717E-01
|
|
Al -0.34118561210460E-01 0.12384782555250E+00 0.26513561250249E+01
|
|
Al 0.75136417777820E+01 0.18826997616021E+00 0.26367181476979E+01
|
|
Al -0.46701468820544E-01 0.54180224827284E+01 0.25960462916913E+01
|
|
Al 0.75804460750782E+01 0.53786248573339E+01 0.26113819886966E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
Al -0.63563725979299E-04 -0.92842321168215E-04 0.10991521784509E-03
|
|
Al -0.13334030618352E-03 -0.80628985512581E-04 -0.19136446145795E-04
|
|
Al 0.15914159539240E-03 -0.99261465390735E-04 -0.94096597924555E-04
|
|
Al 0.25313208461167E-03 -0.48932587488463E-05 -0.36944861074244E-04
|
|
Al 0.20064293243451E-04 0.27046070377602E-04 0.23487305403965E-04
|
|
Al 0.15121924211660E-04 0.21160350677945E-03 0.27124068387078E-04
|
|
Al -0.11950208065781E-03 0.69841673502245E-04 0.22372154867391E-04
|
|
Al -0.13105378463867E-03 -0.30865219838927E-04 -0.32720841358968E-04
|
|
|
|
Forces acting on atoms (au):
|
|
Al -0.15583054901233E-01 -0.29953313733915E-02 -0.39234750525659E-02
|
|
Al 0.14520589811678E-01 0.36389662715180E-02 -0.51334123125216E-02
|
|
Al 0.18464635520644E-01 -0.73425227156703E-03 0.57550050506777E-02
|
|
Al -0.29337474958087E-02 -0.45797412700538E-02 -0.29886815414828E-02
|
|
Al 0.80698288702999E-02 0.12852787890061E-01 0.95244004732976E-03
|
|
Al -0.11592305579732E-01 -0.18959046948506E-01 0.33797021570384E-02
|
|
Al 0.29274660498262E-02 -0.98390867167512E-02 -0.81573824712719E-04
|
|
Al -0.13854913168110E-01 0.19724708750509E-01 0.16260981900149E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.59E+02 1.2322E-05
|
|
|
|
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 2 158 -20.938956 -20.956979 -20.950950 12
|
|
|
|
writing restart file (with schema): ./out/cp_51.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 2 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00000 0.00000 (AU)
|
|
ekin : 6.00137 6.00137 (AU)
|
|
epot : -31.95236 -31.95236 (AU)
|
|
total energy : -20.93895 -20.93895 (AU)
|
|
temperature : 159.44833 159.44833 (K )
|
|
enthalpy : 0.00000 0.00000 (AU)
|
|
econs : -20.95095 -20.95095 (AU)
|
|
pressure : 0.00000 0.00000 (Gpa)
|
|
volume : 838.09086 838.09086 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.30s CPU 0.30s WALL ( 1 calls)
|
|
main_loop : 6.62s CPU 6.72s WALL ( 2 calls)
|
|
cpr_total : 6.62s CPU 6.73s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 6.62s CPU 6.73s WALL ( 2 calls)
|
|
move_electro : 6.62s CPU 6.72s WALL ( 2 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 1.04s CPU 1.06s WALL ( 638 calls)
|
|
vofrho : 3.67s CPU 3.69s WALL ( 512 calls)
|
|
dforce : 0.35s CPU 0.36s WALL ( 1536 calls)
|
|
calphi : 0.03s CPU 0.03s WALL ( 64 calls)
|
|
newd : 0.69s CPU 0.74s WALL ( 192 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
gram : 0.09s CPU 0.09s WALL ( 127 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.19s CPU 0.19s WALL ( 638 calls)
|
|
fftb : 0.49s CPU 0.52s WALL ( 81403 calls)
|
|
set_cc : 0.06s CPU 0.06s WALL ( 513 calls)
|
|
forcecc : 0.13s CPU 0.13s WALL ( 512 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.00s CPU 0.00s WALL ( 69 calls)
|
|
nlfq : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
nlsm1 : 0.36s CPU 0.37s WALL ( 440 calls)
|
|
nlsm2 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
fft : 0.63s CPU 0.64s WALL ( 5374 calls)
|
|
ffts : 0.19s CPU 0.19s WALL ( 1150 calls)
|
|
fftw : 0.63s CPU 0.64s WALL ( 8176 calls)
|
|
betagx : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
qradx : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
gram : 0.09s CPU 0.09s WALL ( 127 calls)
|
|
nlinit : 0.29s CPU 0.29s WALL ( 1 calls)
|
|
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_scratch : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
calbec : 0.37s CPU 0.37s WALL ( 440 calls)
|
|
exch_corr : 3.08s CPU 3.08s WALL ( 512 calls)
|
|
runcg_uspp : 6.62s CPU 6.72s WALL ( 2 calls)
|
|
inner_loop : 4.31s CPU 4.38s WALL ( 64 calls)
|
|
rotate : 0.05s CPU 0.05s WALL ( 512 calls)
|
|
calcmt : 0.00s CPU 0.00s WALL ( 126 calls)
|
|
pc2 : 0.06s CPU 0.06s WALL ( 186 calls)
|
|
pcdaga2 : 0.01s CPU 0.01s WALL ( 62 calls)
|
|
set_x_minus1 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
xminus1 : 0.09s CPU 0.09s WALL ( 124 calls)
|
|
emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
|
|
CP : 6.97s CPU 7.08s WALL
|
|
|
|
|
|
This run was terminated on: 17:45:36 26Jan2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|