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-...

324 lines
13 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.7.0 starts on 10Jan2022 at 15:42: 0
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
13069 MiB available memory on the printing compute node when the environment starts
Reading input from uspp-k-smearing-bands.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
Atomic positions and unit cell read from directory:
./pwscf.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE0
( 6 4 8 4 0 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
EXX: q-point mesh: 3 3 3
EXX: setup a grid of 27 q-points centered on each k-point
(k+q)-points:
-0.1666667 0.1666667 0.1666667 1 1
0.5000000 -0.5000000 0.8333333 2 1
0.1666667 -0.1666667 0.5000000 3 1
-0.8333333 -0.5000000 -0.5000000 2 -9
-0.1666667 -1.1666667 0.1666667 4 1
-0.5000000 -0.8333333 -0.1666667 5 1
-0.5000000 -0.1666667 -0.1666667 3 -9
0.1666667 -0.8333333 0.5000000 5 -9
-0.1666667 -0.5000000 0.1666667 3 14
0.5000000 0.8333333 -0.5000000 2 -14
1.1666667 0.1666667 0.1666667 4 -5
0.8333333 0.5000000 -0.1666667 5 -5
-0.1666667 0.1666667 -1.1666667 4 -14
0.5000000 -0.5000000 -0.5000000 6 1
0.1666667 -0.1666667 1.1666667 4 14
-0.8333333 -0.5000000 0.1666667 5 5
-1.1666667 -0.1666667 -0.1666667 4 5
-0.5000000 -0.8333333 0.5000000 2 14
0.1666667 0.5000000 -0.1666667 3 -14
-0.1666667 0.8333333 -0.5000000 5 9
0.5000000 0.1666667 0.1666667 3 9
0.5000000 0.8333333 0.1666667 5 -1
0.1666667 1.1666667 -0.1666667 4 -1
0.8333333 0.5000000 0.5000000 2 9
-0.1666667 0.1666667 -0.5000000 3 -1
-0.5000000 0.5000000 -0.8333333 2 -1
0.1666667 -0.1666667 -0.1666667 1 -1
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 43 869 869 181
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
cutoff for Fock operator = 60.0000 Ry
Exchange-correlation= PBE0
( 6 4 8 4 0 0 0)
EXX-fraction = 0.25
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/ivan/devel/q-e-exx/test-suite/..//pseudo/Al.pbe-nl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6db8691240a1c860ce6448702d298c4b
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1135 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
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 13.74 MB
EXX: initializing ACE and reading from file
WARNING: this will crash or be completely wrong if a compliant ACE potential from a previous SCF run is not found on file
ACE potential read for 8 bands
ACE potential read for 8 bands
ACE potential read for 8 bands
ACE potential read for 8 bands
ACE potential read for 8 bands
ACE potential read for 8 bands
Starting ACE correctly read from file
The potential is recalculated from file :
./pwscf.save/charge-density
Starting wfcs are 4 randomized atomic wfcs + 14 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 17.3
total cpu time spent up to now is 0.5 secs
End of band structure calculation
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
-4.1199 16.6296 21.7074 21.7074 25.1322 27.0316 27.0317 28.0707
28.6255 31.5438 33.0085 39.7715 40.5842 40.5877 48.8057 57.6788
57.6810 62.1590
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
0.5880 7.1601 14.9876 20.0072 22.0553 25.6765 28.4480 31.2493
32.9651 34.8346 40.8317 44.4506 48.2060 49.3643 51.6448 55.4541
55.5578 60.3490
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
-1.8282 12.4707 18.0310 18.7676 19.9078 25.3116 29.2118 30.9258
33.2444 35.1104 39.6364 42.6042 44.9006 47.0615 48.8764 51.7995
56.2532 59.4789
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
2.9086 10.1451 10.9481 16.1085 17.7593 23.6228 32.9074 35.4752
37.8803 40.2918 44.9159 45.6119 47.9945 48.1157 50.1478 52.4181
52.5747 55.4878
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
4.7377 5.2490 12.4434 13.4594 24.7273 25.2251 29.9926 31.2474
36.4135 37.9403 44.1506 44.7051 48.7131 49.4081 53.7227 54.2733
57.3324 58.8213
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
2.7420 3.2637 21.7147 21.7147 22.0060 22.0060 25.2515 26.2589
36.8175 36.8175 42.6581 42.6581 43.6179 49.8878 56.4530 56.4530
56.8312 60.4088
Using ACE for calculation of exact exchange
EXX grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
ACE projected onto 18 (nbndproj) and applied to 18 (nbnd) bands
Calculation (EXX) restarted with the new ACE potential
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 13.3
total cpu time spent up to now is 18.0 secs
End of band structure calculation
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
-4.1198 16.6296 21.7074 21.7074 25.1323 27.0316 27.0316 28.0707
28.0707 31.0197 32.4967 39.3750 40.2055 40.2055 48.4437 57.4149
57.4149 61.9194
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
0.5880 7.1601 14.9876 20.0072 22.0553 25.6765 28.4480 31.2493
32.5048 34.3973 40.4214 44.1014 47.8637 49.0446 51.3414 55.1858
55.2604 60.0850
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
-1.8282 12.4707 18.0310 18.7676 19.9078 25.3116 29.2118 30.9258
32.7586 34.6886 39.2161 42.2290 44.5472 46.7228 48.5327 51.4805
55.9716 59.2279
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
2.9086 10.1451 10.9481 16.1085 17.7593 23.6228 32.9074 35.4752
37.5041 39.8933 44.5503 45.2553 47.6611 47.7896 49.8437 52.1052
52.2598 55.2033
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
4.7377 5.2490 12.4434 13.4594 24.7273 25.2251 29.9926 31.2474
35.9974 37.5193 43.7874 44.3446 48.4039 49.0701 53.4470 53.9842
57.0298 58.5775
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
2.7421 3.2637 21.7147 21.7147 22.0060 22.0060 25.2515 26.2589
36.4332 36.4332 42.2715 42.2715 43.2622 49.5279 56.1913 56.1913
56.5765 60.1338
Writing all to output data dir ./pwscf.save/
init_run : 0.10s CPU 0.10s WALL ( 1 calls)
electrons : 17.45s CPU 17.78s WALL ( 1 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 0.26s CPU 0.31s WALL ( 2 calls)
sum_band : 0.00s CPU 0.00s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 132 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 132 calls)
cegterg : 0.23s CPU 0.24s WALL ( 13 calls)
Called by *egterg:
cdiaghg : 0.08s CPU 0.12s WALL ( 196 calls)
h_psi : 0.15s CPU 0.17s WALL ( 209 calls)
s_psi : 0.00s CPU 0.00s WALL ( 209 calls)
g_psi : 0.00s CPU 0.00s WALL ( 184 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 209 calls)
vloc_psi : 0.14s CPU 0.15s WALL ( 209 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 209 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 436 calls)
fft : 0.00s CPU 0.00s WALL ( 21 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 0.12s CPU 0.13s WALL ( 4582 calls)
fftc : 2.96s CPU 3.02s WALL ( 104976 calls)
fftcw : 0.01s CPU 0.01s WALL ( 324 calls)
davcio : 0.00s CPU 0.00s WALL ( 36 calls)
Parallel routines
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.04s WALL ( 1 calls)
vexx : 17.16s CPU 17.42s WALL ( 6 calls)
matcalc : 0.00s CPU 0.00s WALL ( 215 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 6 calls)
vexxace : 0.01s CPU 0.01s WALL ( 209 calls)
aceinit : 17.16s CPU 17.42s WALL ( 6 calls)
EXX+US routines
becxx : 0.00s CPU 0.00s WALL ( 1 calls)
addusxx : 5.39s CPU 5.48s WALL ( 52488 calls)
newdxx : 6.39s CPU 6.49s WALL ( 52488 calls)
qvan_init : 0.11s CPU 0.12s WALL ( 162 calls)
nlxx_pot : 0.00s CPU 0.00s WALL ( 108 calls)
PWSCF : 17.72s CPU 18.07s WALL
This run was terminated on: 15:42:18 10Jan2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink