scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/pw_workflow_exx_nscf/benchmark.out.git.inp=uspp-...

444 lines
18 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.7.1 starts on 24Jan2023 at 15: 4:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
24278 MiB available memory on the printing compute node when the environment starts
Reading input from uspp-k-restart-1.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= HSE
( 1 4 12 4 0 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: q-point mesh: 9 9 1
EXX: setup a grid of 81 q-points centered on each k-point
(k+q)-points:
0.0000000 0.0000000 0.0000000 1 1
0.0000000 0.1283001 0.0000000 2 1
0.0000000 0.2566001 0.0000000 3 1
0.0000000 0.3849002 0.0000000 4 1
0.0000000 0.5132002 0.0000000 5 1
-0.0000000 -0.5132002 0.0000000 5 -1
-0.0000000 -0.3849002 0.0000000 4 -1
-0.0000000 -0.2566001 0.0000000 3 -1
-0.0000000 -0.1283001 0.0000000 2 -1
0.1111111 0.0641500 0.0000000 2 5
0.1111111 0.1924501 0.0000000 6 1
0.1111111 0.3207501 0.0000000 7 1
0.1111111 0.4490502 0.0000000 8 1
0.1111111 0.5773503 0.0000000 9 1
0.1111111 -0.4490502 -0.0000000 8 -3
0.1111111 -0.3207501 -0.0000000 7 -3
0.1111111 -0.1924501 -0.0000000 6 -3
0.1111111 -0.0641500 -0.0000000 2 -6
0.2222222 0.1283001 0.0000000 3 5
0.2222222 0.2566001 0.0000000 7 -9
0.2222222 0.3849002 0.0000000 10 1
0.2222222 0.5132002 0.0000000 11 1
0.2222222 -0.5132002 -0.0000000 11 -3
0.2222222 -0.3849002 -0.0000000 10 -3
0.2222222 -0.2566001 -0.0000000 7 -6
0.2222222 -0.1283001 -0.0000000 3 -6
0.2222222 0.0000000 0.0000000 6 5
0.3333333 0.1924501 0.0000000 4 5
0.3333333 0.3207501 0.0000000 8 -9
0.3333333 0.4490502 0.0000000 11 -9
0.3333333 0.5773503 0.0000000 12 1
0.3333333 -0.4490502 -0.0000000 11 -6
0.3333333 -0.3207501 -0.0000000 8 -6
0.3333333 -0.1924501 -0.0000000 4 -6
0.3333333 -0.0641500 0.0000000 7 10
0.3333333 0.0641500 0.0000000 7 5
0.4444444 0.2566001 0.0000000 5 5
-0.5555556 -0.1924501 0.0000000 9 -5
-0.5555556 -0.0641500 0.0000000 11 -5
-0.5555556 0.0641500 0.0000000 11 -10
0.4444444 -0.3849002 -0.0000000 9 -6
0.4444444 -0.2566001 -0.0000000 5 -6
0.4444444 -0.1283001 0.0000000 8 10
0.4444444 0.0000000 0.0000000 10 5
0.4444444 0.1283001 0.0000000 8 5
-0.4444444 -0.2566001 0.0000000 5 -5
-0.4444444 -0.1283001 0.0000000 8 -5
-0.4444444 0.0000000 0.0000000 10 -5
-0.4444444 0.1283001 0.0000000 8 -10
-0.4444444 0.2566001 0.0000000 5 6
-0.4444444 0.3849002 0.0000000 9 6
0.5555556 -0.0641500 0.0000000 11 10
0.5555556 0.0641500 0.0000000 11 5
0.5555556 0.1924501 0.0000000 9 5
-0.3333333 -0.1924501 0.0000000 4 -5
-0.3333333 -0.0641500 0.0000000 7 -5
-0.3333333 0.0641500 0.0000000 7 -10
-0.3333333 0.1924501 0.0000000 4 6
-0.3333333 0.3207501 0.0000000 8 6
-0.3333333 0.4490502 0.0000000 11 6
-0.3333333 -0.5773503 0.0000000 12 -1
-0.3333333 -0.4490502 0.0000000 11 9
-0.3333333 -0.3207501 0.0000000 8 9
-0.2222222 -0.1283001 0.0000000 3 -5
-0.2222222 0.0000000 0.0000000 6 -5
-0.2222222 0.1283001 0.0000000 3 6
-0.2222222 0.2566001 0.0000000 7 6
-0.2222222 0.3849002 0.0000000 10 3
-0.2222222 0.5132002 0.0000000 11 3
-0.2222222 -0.5132002 0.0000000 11 -1
-0.2222222 -0.3849002 0.0000000 10 -1
-0.2222222 -0.2566001 0.0000000 7 9
-0.1111111 -0.0641500 0.0000000 2 -5
-0.1111111 0.0641500 0.0000000 2 6
-0.1111111 0.1924501 0.0000000 6 3
-0.1111111 0.3207501 0.0000000 7 3
-0.1111111 0.4490502 0.0000000 8 3
-0.1111111 -0.5773503 0.0000000 9 -1
-0.1111111 -0.4490502 0.0000000 8 -1
-0.1111111 -0.3207501 0.0000000 7 -1
-0.1111111 -0.1924501 0.0000000 6 -1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 75 30 9 3131 784 157
Max 76 31 10 3134 791 168
Sum 301 121 37 12531 3147 647
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 4.6540 a.u.
unit-cell volume = 261.8973 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 200.0000 Ry
cutoff for Fock operator = 80.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= HSE
( 1 4 12 4 0 0 0)
EXX-fraction = 0.25
celldm(1)= 4.654000 celldm(2)= 0.000000 celldm(3)= 3.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 3.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.333333 )
PseudoPot. # 1 for C read from file:
/home/ivan/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
number of k points= 12 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0246914
k( 2) = ( 0.0000000 0.1283001 0.0000000), wk = 0.1481481
k( 3) = ( 0.0000000 0.2566001 0.0000000), wk = 0.1481481
k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1481481
k( 5) = ( 0.0000000 0.5132002 0.0000000), wk = 0.1481481
k( 6) = ( 0.1111111 0.1924501 0.0000000), wk = 0.1481481
k( 7) = ( 0.1111111 0.3207501 0.0000000), wk = 0.2962963
k( 8) = ( 0.1111111 0.4490502 0.0000000), wk = 0.2962963
k( 9) = ( 0.1111111 0.5773503 0.0000000), wk = 0.1481481
k( 10) = ( 0.2222222 0.3849002 0.0000000), wk = 0.1481481
k( 11) = ( 0.2222222 0.5132002 0.0000000), wk = 0.2962963
k( 12) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0493827
Dense grid: 12531 G-vectors FFT dimensions: ( 24, 24, 64)
Smooth grid: 3147 G-vectors FFT dimensions: ( 15, 15, 40)
Estimated max dynamical RAM per process > 20.64 MB
Estimated total dynamical RAM > 82.58 MB
EXX: ACE will be initialized later
Initial potential from superposition of free atoms
starting charge 7.9999, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
negative rho (up, down): 1.066E-07 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -22.73778671 Ry
estimated scf accuracy < 0.19496029 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-03, avg # of iterations = 3.1
negative rho (up, down): 7.261E-07 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -22.76531528 Ry
estimated scf accuracy < 0.00234891 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-05, avg # of iterations = 5.9
negative rho (up, down): 3.970E-06 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -22.76553451 Ry
estimated scf accuracy < 0.00014579 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-06, avg # of iterations = 3.1
negative rho (up, down): 3.541E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -22.76554073 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.93E-09, avg # of iterations = 2.6
negative rho (up, down): 3.253E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -22.76554105 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 2.0
negative rho (up, down): 3.199E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
-18.6680 -6.7212 -2.1512 -2.1511 3.7661 7.1332 9.2548 9.2548
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
-18.3765 -6.3803 -3.2769 -2.7261 4.1639 7.5105 9.2816 9.8446
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
-17.5060 -5.8247 -5.3526 -3.8888 5.3565 8.5401 9.0515 9.0672
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
-16.0800 -8.7588 -4.9210 -3.7274 5.8402 7.3333 8.6297 10.5305
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
-14.1736 -11.5156 -5.4832 -1.8711 3.1345 8.3278 10.1018 12.9749
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
-17.7959 -5.6976 -4.8366 -3.8917 4.9595 8.2597 9.7279 9.8551
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
-16.6472 -7.2878 -5.2681 -4.3581 6.5474 7.1137 9.7370 10.0295
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
-14.9680 -10.0511 -6.1385 -2.5204 4.2486 8.9075 9.7024 11.7937
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
-13.2291 -12.1944 -6.4422 -1.1764 2.5171 9.5420 11.9380 12.0978
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
-15.2443 -8.8118 -7.2829 -2.7719 4.8708 8.5216 11.2621 12.3515
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
-13.3940 -10.9232 -8.2823 -0.8916 2.6247 11.2255 12.1609 12.4163
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
-11.7301 -11.7301 -9.6762 0.9203 0.9203 11.5853 13.6510 13.6510
the Fermi energy is 0.9203 ev
! total energy = -22.76554105 Ry
estimated scf accuracy < 3.6E-10 Ry
smearing contrib. (-TS) = -0.00027861 Ry
internal energy E=F+TS = -22.76526244 Ry
convergence has been achieved in 6 iterations
Using ACE for calculation of exact exchange
EXX grid: 3147 G-vectors FFT dimensions: ( 15, 15, 40)
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
negative rho (up, down): 3.199E-06 0.000E+00
EXX: now go back to refine exchange calculation
Maximum CPU time exceeded
max_seconds = 3.00
elapsed seconds = 28.10
Calculation (EXX) stopped after iteration # 1
Writing all to output data dir ./out/Graphene_1x1_HSE.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.22s CPU 0.22s WALL ( 1 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.14s CPU 0.14s WALL ( 6 calls)
sum_band : 0.04s CPU 0.04s WALL ( 6 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
newd : 0.02s CPU 0.02s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 264 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 264 calls)
cegterg : 0.13s CPU 0.13s WALL ( 72 calls)
Called by *egterg:
cdiaghg : 0.02s CPU 0.02s WALL ( 341 calls)
h_psi : 0.10s CPU 0.10s WALL ( 353 calls)
s_psi : 0.00s CPU 0.00s WALL ( 353 calls)
g_psi : 0.00s CPU 0.00s WALL ( 269 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 353 calls)
vloc_psi : 0.09s CPU 0.09s WALL ( 353 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 353 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 473 calls)
fft : 0.01s CPU 0.02s WALL ( 97 calls)
ffts : 0.00s CPU 0.00s WALL ( 14 calls)
fftw : 0.08s CPU 0.08s WALL ( 3992 calls)
fftc : 5.81s CPU 6.15s WALL ( 124416 calls)
fftcw : 0.01s CPU 0.01s WALL ( 288 calls)
interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.09s WALL ( 1 calls)
vexx : 26.33s CPU 27.70s WALL ( 12 calls)
matcalc : 0.00s CPU 0.00s WALL ( 36 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 12 calls)
vexxace : 0.00s CPU 0.00s WALL ( 12 calls)
aceinit : 26.33s CPU 27.70s WALL ( 12 calls)
EXX+US routines
becxx : 0.00s CPU 0.00s WALL ( 1 calls)
addusxx : 9.04s CPU 9.57s WALL ( 62208 calls)
newdxx : 9.92s CPU 10.34s WALL ( 62208 calls)
qvan_init : 0.42s CPU 0.44s WALL ( 972 calls)
nlxx_pot : 0.00s CPU 0.00s WALL ( 96 calls)
PWSCF : 26.72s CPU 28.15s WALL
This run was terminated on: 15: 5:21 24Jan2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[31574,1],0]
Exit code: 255
--------------------------------------------------------------------------
Reference in New Issue View Git Blame Copy Permalink