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Merge branch 'edft_tests' into 'develop' 

ensemble dft tests

See merge request QEF/q-e!2027
This commit is contained in:
giannozz 2023-01-20 21:04:51 +00:00
parent 6eaef35837 0cf00a1dc9
commit c26da09475
5 changed files with 1161 additions and 5 deletions
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13
CPV/Doc/INPUT_CP.def
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@ -617,17 +617,18 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
var occupations -type CHARACTER {
info {
a string describing the occupation of the electronic states.
Allowed values are 'fixed' (default) and 'ensemble'.
In the case of conjugate gradient style of minimization
of the electronic states, if occupations is set to 'ensemble',
this allows ensemble DFT calculations for metallic systems
this allows ensemble DFT calculations for metallic systems.
}
}
var degauss -type REAL {
default { 0.D0 Ry }
default { 0.D0 Ha }
info {
parameter for the smearing function, only used for ensemble DFT
calculations
calculations. Hartree atomic units
}
}
@ -635,7 +636,9 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
info {
a string describing the kind of occupations for electronic states
in the case of ensemble DFT (occupations == 'ensemble' );
now only Fermi-Dirac ('fd') case is implemented
possible values are: 'gaussian', 'fermi-dirac', 'hermite-delta',
'gaussian-splines', 'cold-smearing', 'marzari-vanderbilt', '0', '-1'.
Warning: only 'gaussian' is tested.
}
}
@ -1057,7 +1060,7 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
}
var ninter_cold_restart -type INTEGER {
var niter_cold_restart -type INTEGER {
default { 1 }
info {
frequency in iterations at which a full inner cycle, only

66
test-suite/cp_al_edft/Al.in Normal file
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&CONTROL
calculation='cp'
verbosity='medium'
restart_mode='from_scratch'
nstep=2
tstress=.true.
tprnfor=.true.
dt=20.d0
outdir='./out'
ndr=50
ndw=51
iprint=1
isave=1
/
&SYSTEM
ibrav=0
nat=8
ntyp=1
ecutwfc=30.d0
occupations='ensemble'
degauss=0.02d0 !note that this is in Hartree!!
smearing='gaussian'
nbnd=16
/
&ELECTRONS
electron_dynamics='cg'
conv_thr=5.d-5
pre_state=.false.
n_inner=2 !number of internal cycles for conjugate gradient iteration
niter_cold_restart=1 ! frequency in iterations at which a full inner cycle, only for cold smearing, is performed
lambda_cold=0.03 ! step for inner cycle with cold smearing, used when a not full cycle is performed
/
&IONS
ion_dynamics='verlet'
ion_velocities='from_input'
/
&CELL
cell_dynamics='none'
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (bohr)
Al 0.38638979680975E+01 0.25351466820189E+01 0.17356974571287E+00
Al 0.11170084475651E+02 0.24820991267141E+01 0.15045756123243E+00
Al 0.36121307652007E+01 0.77949716785593E+01 -0.29876770172640E+00
Al 0.11236263095572E+02 0.78334633854816E+01 0.63240544340651E-01
Al -0.34487039977790E-01 0.12335962378173E+00 0.26508904624709E+01
Al 0.75132921890052E+01 0.18396126069875E+00 0.26361896205086E+01
Al -0.44299531873588E-01 0.54165860908632E+01 0.25955987272612E+01
Al 0.75830107994327E+01 0.53793228264951E+01 0.26120432285539E+01
ATOMIC_VELOCITIES
Al -0.54185968422100E-04 -0.91086371743559E-04 0.11225351944843E-03
Al -0.14206721794647E-03 -0.82841860221267E-04 -0.16037087804444E-04
Al 0.14774563914571E-03 -0.98885048109135E-04 -0.97624743452438E-04
Al 0.25453445839662E-03 -0.22434029433772E-05 -0.35144661875216E-04
Al 0.15214825983471E-04 0.19250354232461E-04 0.22875179004728E-04
Al 0.22230081311983E-04 0.22283422854674E-03 0.25044108439757E-04
Al -0.12110390414974E-03 0.75672869462039E-04 0.22392328996021E-04
Al -0.12236791431932E-03 -0.42700769224023E-04 -0.33758642756781E-04
CELL_PARAMETERS (angstrom)
7.9200 0.0000 0.0000
0.0000 5.6003 0.0000
0.0000 0.0000 2.8000

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test-suite/cp_al_edft/Al.uspp.in Normal file
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&CONTROL
calculation='cp'
verbosity='medium'
restart_mode='from_scratch'
nstep=2
tstress=.true.
tprnfor=.true.
dt=20.d0
outdir='./out'
ndr=50
ndw=51
iprint=1
isave=1
/
&SYSTEM
ibrav=0
nat=8
ntyp=1
ecutwfc=20.d0
ecutrho=85.d0
nr1b=15, nr2b=15, nr3b=15
occupations='ensemble'
degauss=0.02d0 !note that this is in Hartree!!
smearing='gaussian'
nbnd=16
/
&ELECTRONS
electron_dynamics='cg'
conv_thr=5.d-5
pre_state=.false.
n_inner=2 !number of internal cycles for conjugate gradient iteration
niter_cold_restart=1 ! frequency in iterations at which a full inner cycle, only for cold smearing, is performed
lambda_cold=0.03 ! step for inner cycle with cold smearing, used when a not full cycle is performed
/
&IONS
ion_dynamics='verlet'
ion_velocities='from_input'
/
&CELL
cell_dynamics='none'
/
ATOMIC_SPECIES
Al 26.98 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (bohr)
Al 0.38638979680975E+01 0.25351466820189E+01 0.17356974571287E+00
Al 0.11170084475651E+02 0.24820991267141E+01 0.15045756123243E+00
Al 0.36121307652007E+01 0.77949716785593E+01 -0.29876770172640E+00
Al 0.11236263095572E+02 0.78334633854816E+01 0.63240544340651E-01
Al -0.34487039977790E-01 0.12335962378173E+00 0.26508904624709E+01
Al 0.75132921890052E+01 0.18396126069875E+00 0.26361896205086E+01
Al -0.44299531873588E-01 0.54165860908632E+01 0.25955987272612E+01
Al 0.75830107994327E+01 0.53793228264951E+01 0.26120432285539E+01
ATOMIC_VELOCITIES
Al -0.54185968422100E-04 -0.91086371743559E-04 0.11225351944843E-03
Al -0.14206721794647E-03 -0.82841860221267E-04 -0.16037087804444E-04
Al 0.14774563914571E-03 -0.98885048109135E-04 -0.97624743452438E-04
Al 0.25453445839662E-03 -0.22434029433772E-05 -0.35144661875216E-04
Al 0.15214825983471E-04 0.19250354232461E-04 0.22875179004728E-04
Al 0.22230081311983E-04 0.22283422854674E-03 0.25044108439757E-04
Al -0.12110390414974E-03 0.75672869462039E-04 0.22392328996021E-04
Al -0.12236791431932E-03 -0.42700769224023E-04 -0.33758642756781E-04
CELL_PARAMETERS (angstrom)
7.9200 0.0000 0.0000
0.0000 5.6003 0.0000
0.0000 0.0000 2.8000

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test-suite/cp_al_edft/benchmark.out.git.inp=Al.in Normal file
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Program CP v.7.1 starts on 18Jan2023 at 17:26:40
Git branch: develop
Last git commit: 6eaef358375f923a38805e5c8560088df1e9ab57
Last git commit date: Tue Jan 10 16:04:56 2023 +0000
Last git commit subject: Merge branch 'problematic-test' 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
1896 MiB available memory on the printing compute node when the environment starts
Reading input from Al.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 :
../pseudo/Al.pz-vbc.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 = 100 |
| conv_thr = 0.00005000000 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 = 30.0 Ry, Ecutrho = 120.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 13.0 , Gcutrho = 26.1 Gcuts = 26.1
NOTA BENE: refg, mmx = 0.050000 2880
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= 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 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)
-------------------------------------
internal stress tensor calculated
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 1509 1509 373 18523 18523 2325
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
54 40 20 54 40 20 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 54 40 20
Local number of cell to store the grid ( nrxx ) = 43200
Number of x-y planes for each processors:
| 40, 20 |
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
54 40 20 54 40 20 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 54 40 20
Local number of cell to store the grid ( nrxx ) = 43200
Number of x-y planes for each processors:
| 40, 20 |
Using Slab Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
9262 9262 9262 9262.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
9262 9262 9262 9262.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
1163 1163 1163 1163.00
System geometry initialization
------------------------------
ibrav = 0 cell parameters read from input file
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
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
1.3714 0.0000
0.0000 3.4677
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)= -0.0015754 rhops(g=0)= -0.0035796
formf: vps(g=0)= -0.0012272 rhops(g=0)= -0.0035404
formf: vps(g=0)= -0.0008966 rhops(g=0)= -0.0035016
formf: vps(g=0)= -0.0005831 rhops(g=0)= -0.0034632
formf: vps(g=0)= -0.0005831 rhops(g=0)= -0.0034632
formf: sum_g vps(g)= 1.9835456 sum_g rhops(g)= -2.1528307
Delta V(G=0): 0.022491Ry, 0.612004eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
12.176095749826626 -43.406296083378678 1.4004578487337529 0.86957485601950113 21.703148041689680 21.703148041689680
-5.6424453684995086 -7.2529809896763160 -6.4114205904634058 0.92602728332257711 0.17932240858070156 3.8918607806193295
-8.8486379437757954 -2.6749837523508306 -8.3731177445140190 0.84492855728391636 0.36471422718715080 1.4194169969235602
-9.9683882813067424 -1.9354630790438865 -8.8814695737646012 0.63417631419418463 0.69918078761434754 0.99242909386220668
-10.662034393165090 -1.9748525889965298 -10.964590637056677 0.72130253616740414 0.92529481843135741 0.91828949821122707
-11.499434596275968 -2.4876209068606627 -10.252666201713485 0.53532145085166349 1.2859845885072141 1.1809061424876610
-12.008736456400591 -1.9581249967073733 -11.325110877166274 0.40368506885576272 1.1016369820783347 1.3009298789278747
-12.313181468029578 -2.2734888021026478 -12.186469022386476 0.37761719933326066 1.0126038826704120 1.3173266464843150
-12.838739124969521 -3.2256320158357479 -12.839588785403670 0.37774894977411239 1.0958176565402344 1.4435497986484478
-13.544484945957795 -3.4524598635780208 -12.812029338455423 0.29492871352817362 1.1272883000849210 1.6272967986063387
-14.039022897484941 -2.9270571541909027 -13.372803392837637 0.21281150310566621 1.0169531080476617 1.6548845370587260
-14.322297503937751 -2.7776531406842935 -14.093263777367932 0.17827443939239371 0.95898133474075542 1.5870033821904141
-14.556146547686044 -2.8875320283028438 -14.518428799323562 0.17197411436059268 0.94200295987707228 1.4949618833582947
-14.814927491769621 -2.9849063988988163 -14.806357651735571 0.17055046892851947 0.94177155219443731 1.4079125733618605
-15.099555659637943 -2.8940863625754720 -15.068844275312962 0.16540467060299949 0.95647658564285543 1.3466354110527985
-15.361338449988391 -2.7374410365696251 -15.305372574734722 0.15577735753247346 0.98137707700151333 1.3215571234857268
-15.582579961588593 -2.5953889869450033 -15.503438080999217 0.14188994896396304 0.97778686972212248 1.2922012029320813
-15.770725194533316 -2.4570491184857817 -15.707138347393865 0.13003168745513757 0.94480729415404430 1.2208811220448608
-15.935643519735613 -2.2797598173672853 -15.900964305508243 0.12284609916065693 0.92128073608211780 1.1247742587862513
-16.080275942258410 -2.1008508356247986 -16.066178660111042 0.11958016111323655 0.92129634668867677 1.0362504154692376
-16.209460266971092 -1.9072908927340742 -16.704593199469237 1.1138645192938466 0.96289461578692681 0.96289461578692681
-17.242068381606401 -0.57821550728656057 -16.895132466356298 0.87751629239062234 0.31169929020874804 0.30013356828661025
-17.488949327421196 -9.8433122457997832E-002 -17.513064385313800 1.0198844378778376 0.16929022421832618 5.0809679070686564E-002
-17.538901623993556 -1.8748365339333904E-002 -17.537215167840010 0.97680798948543102 0.18401659997564845 9.3498243884416066E-003
-17.547726297761624 -4.3959107932940176E-003 -17.547459005101445 0.94732325887721569 0.23276315205230963 2.1762945957892266E-003
-17.549595689860556 -1.2463458734269487E-003 -17.550364345737485 1.4045043574263243 0.27675044022468215 6.0229048744326512E-004
-17.550417005082284 -1.1118340722339154E-003 -17.548798936715045 0.92517960791354215 0.76269522768998910 4.5936408045605564E-004
-17.551141759344365 -1.3541271606370786E-003 -17.551011016420663 0.87929798473916632 0.75296882205796012 3.4588683055673423E-004
-17.551639737028381 -3.0453764933783770E-003 -17.547414272660152 0.49150731042374474 1.2853998011222436 4.4460286320842937E-004
-17.550520414754626 -1.3004214206056896E-002 -17.543350564500784 0.31489218976576577 1.8456362922145011 8.2057517995995659E-004
-17.549002892971217 -2.5371966178821096E-002 -17.534341567887822 0.16421635194666076 1.4283100945410068 1.1720358128666092E-003
-17.549233671111409 -7.6065694918037996E-003 -17.540739914420804 3.7322850028094115E-002 1.0380027315718026 1.2165763752555183E-003
-17.548983566913435 -3.3910248086696133E-003 -17.548576523653914 1.4310527595886578E-002 1.0421043820695435 1.2677995717760568E-003
-17.548897153177482 -2.9095819040360006E-003 -17.548880353265403 1.1908178500974118E-002 1.0070091539778006 1.2766857741876249E-003
-17.548821232610006 -2.8111926435201154E-003 -17.548817832817285 1.1332711615303517E-002 0.99821014169959510 1.2744006875576863E-003
-17.548751620062482 -2.7611828393696780E-003 -17.548750121137431 1.1067632418088348E-002 0.99144287955964128 1.2634954873849793E-003
-17.548687348084268 -2.7058682175327368E-003 -17.548686253594063 1.0869017976849962E-002 0.98574845518104515 1.2454887248179651E-003
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 1.559743 0.440172 0.000056 0.000030 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 -17.548628 -17.565388 -17.559307 38
writing restart file (with schema): ./out/cp_51.save/
restart : 0.00s CPU 0.00s WALL ( 1 calls)
* Physical Quantities at step: 2
-17.546695647120309 -3.7429992074949452E-003 -17.547705418391757 1.4888819177860968 1.8715784598004040E-003 1.8715784598004040E-003
-17.549307121954964 -2.2501522298197484E-003 -17.549493671482800 1.5315217181117147 0.70433269995080816 1.3182139097609937E-003
-17.550475421893083 -1.3191760787099333E-003 -17.547815635632343 0.92357713939207708 0.46909147960456898 6.1836291336510828E-004
-17.551176887175810 -3.3922637498119614E-004 -17.551178438759145 0.92586976017165634 0.22783329281279088 1.4088365870528315E-004
-17.551395191542319 -9.2988531057021991E-005 -17.551421039366943 1.0894017779362137 0.26756065431113468 3.7694923904932149E-005
-17.551469222568237 -3.2163473814896244E-005 -17.551475416221841 1.1950205895796369 0.36457544539364956 1.3742643671720365E-005
-17.551482952574663 -1.3274161880908074E-005 -17.551478626475742 1.0516223673075373 0.43120154288498680 5.9258491545644216E-006
-17.551480986476456 -5.5391614154028808E-006 -17.551480369176609 0.99870484586605390 0.38312287260528144 2.2703283507222995E-006
-17.551476587954404 -2.2719453040736032E-006 -17.551476492830428 0.97820017937603565 0.38377532879594928 8.7129600927321572E-007
-17.551476183781890 -9.1751458609933227E-007 -17.551476023547650 0.89803633669826244 0.38729056469833489 3.3744472345082933E-007
Pressure of Nuclei (GPa) 0.14001 2
Pressure Total (GPa) -14.96897 2
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 1.486719 0.513232 0.000031 0.000018 0.000000
total energy = -17.55147746986 Hartree a.u.
kinetic energy = 6.45646 Hartree a.u.
electrostatic energy = -19.81973 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 57.44769 Hartree a.u.
pseudopotential energy = -0.97833 Hartree a.u.
n-l pseudopotential energy = 3.35036 Hartree a.u.
exchange-correlation energy = -6.56023 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) = 24388
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
Total stress (GPa)
64.60514251 0.24838061 0.21871558
0.24838061 26.51680447 -0.12317970
0.21871466 -0.12317969 -136.02885249
ATOMIC_POSITIONS
Al 0.38626766253118E+01 0.25332958538352E+01 0.17577994372812E+00
Al 0.11167381435114E+02 0.24804771518592E+01 0.15010056713595E+00
Al 0.36152436783975E+01 0.77929931416428E+01 -0.30067463010725E+00
Al 0.11241317037432E+02 0.78333820699594E+01 0.62517960477390E-01
Al -0.34104999586769E-01 0.12385397993608E+00 0.26513337490045E+01
Al 0.75136460379115E+01 0.18826334890676E+00 0.26367361924115E+01
Al -0.46715690560059E-01 0.54180157599846E+01 0.25960591106059E+01
Al 0.75804485970876E+01 0.53786293684885E+01 0.26113692950980E+01
ATOMIC_VELOCITIES
Al -0.64041419519206E-04 -0.92988264415530E-04 0.10970963082839E-03
Al -0.13239276486374E-03 -0.80256190616170E-04 -0.18806058715317E-04
Al 0.15920767178948E-03 -0.98991788535846E-04 -0.94249411027163E-04
Al 0.25215754507016E-03 -0.47822270968534E-05 -0.36635953279874E-04
Al 0.20662390537239E-04 0.27088255114173E-04 0.22342463508025E-04
Al 0.15473313436181E-04 0.21141194628561E-03 0.27919792682821E-04
Al -0.12021754704720E-03 0.69508001798930E-04 0.23067211292666E-04
Al -0.13084918940286E-03 -0.30989732534279E-04 -0.33347675289531E-04
Forces acting on atoms (au):
Al -0.14627882944215E-01 -0.21972085895523E-02 -0.39359159769969E-02
Al 0.13570555662856E-01 0.41442942555883E-02 -0.47035607791251E-02
Al 0.17518602934986E-01 -0.31890434114731E-03 0.53951875199933E-02
Al -0.26534966348606E-02 -0.35231218007070E-02 -0.24923897476575E-02
Al 0.76742261643667E-02 0.11658717163322E-01 0.87603831151768E-03
Al -0.10913947705419E-01 -0.18159610098505E-01 0.29075341256764E-02
Al 0.29036977401433E-02 -0.97150927496573E-02 0.23622214991064E-03
Al -0.13471093571906E-01 0.18114877100819E-01 0.17163572769424E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.58E+02 1.2286E-05
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 158 -17.551477 -17.569706 -17.563694 11
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 : 6.45736 6.45736 (AU)
epot : -27.35807 -27.35807 (AU)
total energy : -17.55005 -17.55005 (AU)
temperature : 159.10248 159.10248 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -17.56150 -17.56150 (AU)
pressure : -14.93238 -14.93238 (Gpa)
volume : 838.09086 838.09086 (AU)
Called by MAIN_LOOP:
initialize : 0.05s CPU 0.05s WALL ( 1 calls)
main_loop : 5.23s CPU 5.28s WALL ( 2 calls)
cpr_total : 5.23s CPU 5.28s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 5.23s CPU 5.28s WALL ( 2 calls)
move_electro : 5.23s CPU 5.28s WALL ( 2 calls)
Called by move_electrons:
rhoofr : 1.65s CPU 1.66s WALL ( 490 calls)
vofrho : 2.06s CPU 2.08s WALL ( 394 calls)
dforce : 0.60s CPU 0.61s WALL ( 1176 calls)
calphi : 0.00s CPU 0.00s WALL ( 49 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
gram : 0.11s CPU 0.11s WALL ( 97 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 54 calls)
nlfq : 0.01s CPU 0.01s WALL ( 2 calls)
nlsm1 : 0.39s CPU 0.39s WALL ( 335 calls)
nlsm2 : 0.01s CPU 0.01s WALL ( 4 calls)
fft : 0.31s CPU 0.31s WALL ( 1280 calls)
ffts : 0.34s CPU 0.35s WALL ( 884 calls)
fftw : 1.22s CPU 1.24s WALL ( 6272 calls)
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.11s CPU 0.11s WALL ( 97 calls)
nlinit : 0.05s CPU 0.05s 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 : 0.39s CPU 0.39s WALL ( 335 calls)
caldbec_bgrp : 0.02s CPU 0.02s WALL ( 2 calls)
exch_corr : 1.04s CPU 1.05s WALL ( 394 calls)
runcg_uspp : 5.23s CPU 5.28s WALL ( 2 calls)
inner_loop : 3.21s CPU 3.24s WALL ( 49 calls)
rotate : 0.11s CPU 0.11s WALL ( 394 calls)
calcmt : 0.00s CPU 0.00s WALL ( 96 calls)
pc2 : 0.10s CPU 0.10s WALL ( 141 calls)
pcdaga2 : 0.03s CPU 0.03s WALL ( 47 calls)
xminus1 : 0.00s CPU 0.00s WALL ( 94 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
CP : 5.29s CPU 5.34s WALL
This run was terminated on: 17:26:45 18Jan2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Program CP v.7.1 starts on 18Jan2023 at 17:26:11
Git branch: develop
Last git commit: 6eaef358375f923a38805e5c8560088df1e9ab57
Last git commit date: Tue Jan 10 16:04:56 2023 +0000
Last git commit subject: Merge branch 'problematic-test' 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
1894 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 :
../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 = 100 |
| conv_thr = 0.00005000000 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 = 20.0 Ry, Ecutrho = 85.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 10.7 , Gcutrho = 22.0 Gcuts = 21.3
NOTA BENE: refg, mmx = 0.050000 2040
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)
-------------------------------------
internal stress tensor calculated
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 1065 1005 251 11083 10123 1273
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 32 15 45 32 15 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 32 15
Local number of cell to store the grid ( nrxx ) = 21600
Number of x-y planes for each processors:
| 32, 15 |
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 32 15 45 32 15 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 32 15
Local number of cell to store the grid ( nrxx ) = 21600
Number of x-y planes for each processors:
| 32, 15 |
Using Slab Decomposition
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
15 15 15 15 15 15 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 15 15 15
Local number of cell to store the grid ( nrxx ) = 3375
unit vectors of box grid cell
in real space: in reciprocal space:
4.9889 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.9608 0.0000 0.0000 1.0057 0.0000
0.0000 0.0000 5.2912 0.0000 0.0000 0.9429
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
5542 5542 5542 5542.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
5062 5062 5062 5062.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
637 637 637 637.00
Small box Mesh
ngb = 876 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:
4.9889 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.9608 0.0000 0.0000 1.0057 0.0000
0.0000 0.0000 5.2912 0.0000 0.0000 0.9429
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 8 876 827 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)= 0.3535646 sum_g rhops(g)= -2.1167816
Delta V(G=0): 0.022491Ry, 0.612013eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
0.95357821981255952 -30.737560833078071 -6.2334583658626403 0.67995708738497618 15.321944136068803 15.321944136068803
-9.5470874154691980 -10.225270246036956 -7.3385406875380008 0.58676398930298879 0.32692603926042407 5.0091425101744536
-12.202137313123208 -3.8881463012504014 -12.573628446954617 0.63877044025056495 0.45693980058310496 2.2888765796914687
-13.439686284289049 -2.1533941250540405 -13.213909329095738 0.59032298448730025 0.48222035108377997 1.1037428678462615
-14.102193685211194 -1.2592221922269990 -14.236886170655463 0.64913355143642315 0.58205415121884796 0.64243811810811280
-14.573535935020750 -1.3203709382202793 -14.744550350276333 0.72107021054970633 0.95542688707941081 0.61380265132518907
-15.157148279579575 -2.2955907394729236 -13.799674496128707 0.51138170518162396 1.6554018867542577 1.0160900670984838
-15.713516251506849 -2.2366971561427995 -14.838672424828715 0.36991597387487013 1.2328109821250508 1.2526469935471907
-16.206146549972523 -3.0620665807509981 -15.881832127340575 0.32359101840045884 1.2490515986803044 1.5646207298721955
-16.652197273248312 -3.1306141552611546 -15.766559221568448 0.22516638211792417 1.1405228667649248 1.7844857202336653
-16.980871006653928 -2.9091994623819293 -16.604076848224292 0.17487218734155516 0.90012396175469955 1.6062583561914152
-17.278900254225618 -3.1849895986813870 -17.344963940609457 0.18589714060676776 0.89492731783279389 1.4374844824528956
-17.622693951207921 -2.9762222196176880 -17.585336183874624 0.17982606699411757 0.96584652527681891 1.3883893925164756
-17.906711905245835 -2.8369789673158743 -17.781823752968549 0.16021562625628150 1.0124578350852922 1.4056857186026148
-18.131141785929469 -2.9238390035377155 -18.052402349491807 0.14779446633914359 0.98916894809661815 1.3904606636245873
-18.374795388655333 -2.9848195694643449 -18.285113569974790 0.13415763275933845 0.99792344530399923 1.3875732960039333
-18.599253515411235 -2.9078098692873295 -18.493146473431025 0.11809670593969479 1.0162729083872677 1.4101531491304244
-18.779946598023031 -2.8603595376565174 -18.716536350203846 0.10796347587371069 0.99303087538611245 1.4003256161094686
-18.940948922156352 -2.7191915363876324 -18.915770582274575 0.10352410015459401 0.93487913805765110 1.3091352049884692
-19.090335453127143 -2.4538236372293492 -19.080135739825877 0.10148667261198650 0.90196031254296860 1.1807879986524030
-19.222237689570292 -2.1654076612429591 -19.787181989069701 1.1507516244157974 1.0946538226180316 1.0946538226180316
-20.451183909626053 -1.4333983832777428 -16.269759398610912 0.50749940356856971 0.67318157917680954 0.73690078896193767
-20.739489904985341 -0.44154801154198919 -20.781093127938654 0.55943078462390483 0.37886175297495528 0.27918352467474727
-20.864507140107328 -0.12339487145407452 -20.891699552143265 0.69663976080330070 0.22009470386845148 6.1446815188239017E-002
-20.908039543461229 -6.6106990540673663E-002 -20.877075380995247 0.52136615177614654 0.53097645307540775 3.2626811981431247E-002
-20.925228891526437 -2.0009333371592022E-002 -20.928053334419548 0.60299443317427437 0.29469447850140978 9.6149413420314293E-003
-20.929119249778410 -1.2962424574808106E-002 -20.931400974527488 0.70604936464644596 0.57445751361745512 5.5233752969210525E-003
-20.930007997631272 -1.2176129950700288E-002 -20.930875442826817 0.74356266593459308 0.73292852544923925 4.0482393118751007E-003
-20.932411515114353 -1.1983104286534039E-002 -20.921762320304261 0.46542910373282248 1.0286675512219334 4.1642924197069246E-003
-20.934420983178590 -4.9452634949469273E-003 -20.933287602733749 0.37347616104995895 0.52190309575560245 2.1733571054766325E-003
-20.935079628112661 -2.8225580980060097E-003 -20.935283142732406 0.41337945317075514 0.63028471853340506 1.3698337714979152E-003
-20.935532578074440 -2.0676423293261941E-003 -20.935251719959222 0.35504604402080719 0.73458457673794697 1.0062587612371416E-003
-20.935867230991391 -1.3109000917952190E-003 -20.935974239383171 0.40116225692551283 0.62686912087671665 6.3079254503122081E-004
-20.936121728031118 -1.0597057570183469E-003 -20.936076165247787 0.38075785977716176 0.80628633453721499 5.0859940898662418E-004
-20.936337119872768 -7.7314052963483486E-004 -20.936338689646647 0.38177576687668274 0.71273723674565392 3.6249773737159920E-004
-20.936500061429868 -6.0501543444208125E-004 -20.936525296804838 0.40383599400137299 0.78529179253507597 2.8466649797045235E-004
-20.936636212799151 -5.2610733164764982E-004 -20.936623697850948 0.39228236373818121 0.85980559705215498 2.4475784824823084E-004
-20.936748834177017 -4.7779352895516039E-004 -20.936749703724136 0.39319444061852282 0.88229248112863790 2.1594800920663823E-004
-20.936846905418584 -3.9473787269135021E-004 -20.936826456416277 0.36889329621053613 0.80950414209944521 1.7481080793090278E-004
-20.936914076492435 -2.8484797040105109E-004 -20.936937415582328 0.41497899097209134 0.73294610080447897 1.2812690005143589E-004
-20.936959355055571 -2.1618160175982569E-004 -20.937010181059250 0.69345889684155027 1.0808612980350550E-004 1.0808612980350550E-004
-20.937020005186696 -1.7504511148170481E-004 -20.937028225503695 0.71776238173919416 0.80912478935724308 8.7455167009701027E-005
-20.937065745961139 -6.2501663170758261E-005 -20.937051175781967 0.61748776983094522 0.35505372479880343 3.1051282799695782E-005
-20.937077207930368 -2.4841800929330082E-005 -20.937081091922906 0.70699386220637184 0.39807127016672805 1.2360623584381176E-005
-20.937083937978663 -9.5484968997138404E-006 -20.937079551784990 0.53363336941806139 0.38395692000476073 4.7459469607972018E-006
-20.937087983341613 -3.9634920412749770E-006 -20.937089411077103 0.80550607571826138 0.41395992239755991 1.9646318355945449E-006
-20.937092214408501 -1.4318817057877474E-006 -20.937091867021792 0.70007854982222562 0.35993387946505362 7.0713755830609394E-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 1.492830 0.507137 0.000024 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 -20.937093 -20.955207 -20.949123 48
writing restart file (with schema): ./out/cp_51.save/
restart : 0.00s CPU 0.00s WALL ( 1 calls)
* Physical Quantities at step: 2
-20.936777946743860 -6.8341482761396079E-004 -20.936951495218427 0.97705213249058043 3.4174243698108285E-004 3.4174243698108285E-004
-20.937092508761314 -1.2228812791099792E-004 -20.937047849993927 0.82320700074613673 0.45640121009211854 1.5597166177799577E-004
-20.937006799581283 -2.6471671780444215E-004 -20.936947401479717 0.72447147663254308 0.82381564199717727 1.2849189468100617E-004
-20.937062111884039 -9.8651298448251438E-005 -20.937030086226173 0.59186452865076011 0.31743593492347238 4.0787944718153540E-005
-20.937085204172824 -3.0653899937160172E-005 -20.937084843892805 0.58604572590740278 0.30176263500409600 1.2308277674551412E-005
-20.937096512058311 -6.6757402588468369E-006 -20.937096775109456 0.60643314248563962 0.22412495596851906 2.7585921918571413E-006
-20.937100736004929 -2.1533654880268337E-006 -20.937100416231715 0.54028273830896334 0.34043884897650095 9.3913195059140804E-007
-20.937101622811070 -6.2687741271410181E-007 -20.937101696543678 0.60627543180648202 0.30118661971031158 2.8285397766057754E-007
Pressure of Nuclei (GPa) 0.14028 2
Pressure Total (GPa) -9.62585 2
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 1.497055 0.502911 0.000024 0.000010 0.000000
total energy = -20.93710182797 Hartree a.u.
kinetic energy = 6.01334 Hartree a.u.
electrostatic energy = -20.95972 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 57.44769 Hartree a.u.
pseudopotential energy = -0.49738 Hartree a.u.
n-l pseudopotential energy = 5.00733 Hartree a.u.
exchange-correlation energy = -10.50068 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) = 26380
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
Total stress (GPa)
71.47149314 0.27781373 0.24364862
0.27926227 31.53530552 -0.13426413
0.69465172 -0.13426407 -131.88433986
ATOMIC_POSITIONS
Al 0.38626891042230E+01 0.25333095449672E+01 0.17577957044416E+00
Al 0.11167357924378E+02 0.24804796036590E+01 0.15009343957560E+00
Al 0.36152393164830E+01 0.77929938321232E+01 -0.30067108271132E+00
Al 0.11241338158377E+02 0.78333928291366E+01 0.62513878794041E-01
Al -0.34117839297281E-01 0.12383998039355E+00 0.26513562328147E+01
Al 0.75136430600277E+01 0.18826143614740E+00 0.26367167453536E+01
Al -0.46700467498438E-01 0.54180146596144E+01 0.25960494771520E+01
Al 0.75804434644154E+01 0.53786187885714E+01 0.26113839269313E+01
ATOMIC_VELOCITIES
Al -0.63626170976874E-04 -0.92234964485870E-04 0.10959884573880E-03
Al -0.13340137581078E-03 -0.80002247347980E-04 -0.19288882799408E-04
Al 0.15920022919702E-03 -0.98899020296094E-04 -0.93933959752613E-04
Al 0.25316851812958E-03 -0.42086275076088E-05 -0.36921048092137E-04
Al 0.20122116310123E-04 0.26453997311631E-04 0.23497509457147E-04
Al 0.15215660180350E-04 0.21096826141090E-03 0.27015397120524E-04
Al -0.11942451092806E-03 0.69254983516216E-04 0.22606173802415E-04
Al -0.13125446610112E-03 -0.31332382601076E-04 -0.32574035474731E-04
Forces acting on atoms (au):
Al -0.15655714593700E-01 -0.18593143972652E-02 -0.43871633294933E-02
Al 0.14390094917033E-01 0.47901137584016E-02 -0.53236245995479E-02
Al 0.18553199555511E-01 -0.32646387600772E-04 0.60761106720779E-02
Al -0.28766060515226E-02 -0.33480312730282E-02 -0.28889952067388E-02
Al 0.81730301539245E-02 0.11981738817180E-01 0.10296073855186E-02
Al -0.11450269201018E-01 -0.19871554130337E-01 0.32435759978230E-02
Al 0.30590756518571E-02 -0.10689082008829E-01 0.33952653005690E-03
Al -0.14203570800474E-01 0.19031158195652E-01 0.19249738127249E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.58E+02 1.2300E-05
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 158 -20.937102 -20.955136 -20.949123 9
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 : 6.01328 6.01328 (AU)
epot : -31.95744 -31.95744 (AU)
total energy : -20.93710 -20.93710 (AU)
temperature : 159.16988 159.16988 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -20.94912 -20.94912 (AU)
pressure : -9.63067 -9.63067 (Gpa)
volume : 838.09086 838.09086 (AU)
Called by MAIN_LOOP:
initialize : 0.60s CPU 0.60s WALL ( 1 calls)
main_loop : 14.52s CPU 14.70s WALL ( 2 calls)
cpr_total : 14.52s CPU 14.71s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 14.52s CPU 14.71s WALL ( 2 calls)
move_electro : 14.51s CPU 14.70s WALL ( 2 calls)
Called by move_electrons:
rhoofr : 5.84s CPU 5.92s WALL ( 570 calls)
vofrho : 4.91s CPU 4.95s WALL ( 458 calls)
dforce : 0.39s CPU 0.40s WALL ( 1368 calls)
calphi : 0.04s CPU 0.04s WALL ( 57 calls)
newd : 2.14s CPU 2.19s WALL ( 171 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
gram : 0.11s CPU 0.11s WALL ( 113 calls)
Small boxes:
rhov : 0.41s CPU 0.41s WALL ( 570 calls)
fftb : 2.46s CPU 2.51s WALL ( 113619 calls)
set_cc : 0.16s CPU 0.16s WALL ( 459 calls)
forcecc : 0.37s CPU 0.38s WALL ( 458 calls)
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 62 calls)
nlfq : 0.01s CPU 0.01s WALL ( 2 calls)
nlsm1 : 0.49s CPU 0.49s WALL ( 391 calls)
nlsm2 : 0.02s CPU 0.02s WALL ( 4 calls)
fft : 1.11s CPU 1.12s WALL ( 10394 calls)
ffts : 0.17s CPU 0.17s WALL ( 1028 calls)
fftw : 0.61s CPU 0.62s WALL ( 7296 calls)
betagx : 0.27s CPU 0.27s WALL ( 1 calls)
qradx : 0.22s CPU 0.23s WALL ( 1 calls)
gram : 0.11s CPU 0.11s WALL ( 113 calls)
nlinit : 0.60s CPU 0.60s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.01s WALL ( 1 calls)
from_scratch : 0.00s CPU 0.00s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 3 calls)
calbec : 0.49s CPU 0.49s WALL ( 391 calls)
caldbec_bgrp : 0.02s CPU 0.03s WALL ( 2 calls)
exch_corr : 3.84s CPU 3.86s WALL ( 458 calls)
runcg_uspp : 14.51s CPU 14.70s WALL ( 2 calls)
inner_loop : 9.17s CPU 9.30s WALL ( 57 calls)
rotate : 0.07s CPU 0.07s WALL ( 458 calls)
calcmt : 0.00s CPU 0.00s WALL ( 112 calls)
pc2 : 0.07s CPU 0.07s WALL ( 165 calls)
pcdaga2 : 0.02s CPU 0.02s WALL ( 55 calls)
set_x_minus1 : 0.01s CPU 0.01s WALL ( 4 calls)
xminus1 : 0.11s CPU 0.11s WALL ( 110 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
CP : 15.16s CPU 15.36s WALL
This run was terminated on: 17:26:27 18Jan2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=