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[skip-CI] Miscellaneous changes to test-suite to avoid bogus errors after 

change in default for diagonalization
This commit is contained in:
Paolo Giannozzi 2020-06-02 08:20:54 +00:00
parent 8c639d5947
commit 7a93f40ccf
26 changed files with 264 additions and 211 deletions
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2
test-suite/ph_U_insulator_paw/BN.scf.in
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@ -22,7 +22,7 @@
Hubbard_U(1) = 2.0
/
&electrons
conv_thr = 1.d-14
conv_thr = 1.d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES

4
test-suite/ph_U_insulator_us/BN.scf.in
View File

@ -22,8 +22,8 @@
Hubbard_U(1) = 2.0
/
&electrons
conv_thr = 1.d-14
mixing_beta = 0.7
conv_thr = 1.d-12
diago_david_ndim = 4
/
ATOMIC_SPECIES
N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF

2
test-suite/ph_ahc_diam/diam.scf.in
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@ -17,7 +17,7 @@
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-15
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
C 12.01078 C.UPF

1
test-suite/pw_atom/atom-occ1.in
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@ -19,6 +19,7 @@
mixing_beta=0.25,
conv_thr=1.0E-8,
startingwfc='atomic'
diago_david_ndim=4
/
ATOMIC_SPECIES
Ni 0.0 Ni.pbe-nd-rrkjus.UPF

1
test-suite/pw_atom/atom-occ2.in
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@ -19,6 +19,7 @@
mixing_beta=0.25,
conv_thr=1.0E-8,
startingwfc='atomic'
diago_david_ndim=4
/
ATOMIC_SPECIES
Ni 0.0 Ni.pbe-nd-rrkjus.UPF

4
test-suite/pw_lattice-ibrav/lattice-ibrav14-kauto.in
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@ -13,7 +13,9 @@
nbnd = 4,
ecutwfc = 25.0
/
&electrons conv_thr = 1.d-8
&electrons
conv_thr = 1.d-8
diago_david_ndim=4
/
ATOMIC_SPECIES
H 1.0008 H.pz-vbc.UPF

1
test-suite/pw_lda+U/lda+U_background_one_channel.in
View File

@ -23,6 +23,7 @@
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-10
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe1 1. Fe.pz-nd-rrkjus.UPF

1
test-suite/pw_metaGGA/metaGGA-1.in
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@ -9,6 +9,7 @@
ecutwfc=30.0,
/
&electrons
diago_david_ndim=4
/
ATOMIC_SPECIES
H 1.007825035 H.tpss-mt.UPF

1
test-suite/pw_noncolin/noncolin-constrain_total.in
View File

@ -18,6 +18,7 @@
&electrons
conv_thr = 1.0e-9
mixing_beta = 0.3
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF

1
test-suite/pw_noncolin/noncolin-pbe.in
View File

@ -14,6 +14,7 @@
&electrons
mixing_beta = 0.2
conv_thr=1.0e-8
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe 55.847 Fe.pbe-nd-rrkjus.UPF

1
test-suite/pw_pawatom/paw-atom_l=2.in
View File

@ -11,6 +11,7 @@
/
&electrons
conv_thr = 1.0d-6
diago_david_ndim=4
/
ATOMIC_SPECIES
Cu 1.000 Cu.pbe-kjpaw.UPF

1
test-suite/pw_pawatom/paw-atom_tqr.in
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@ -12,6 +12,7 @@
&electrons
conv_thr = 1.0d-6
tqr=.true.
diago_david_ndim=4
/
ATOMIC_SPECIES
Cu 1.000 Cu.pbe-kjpaw.UPF

1
test-suite/pw_pawatom/paw-vcbfgs.in
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@ -14,6 +14,7 @@
/
&electrons
conv_thr = 1.0d-6
diago_david_ndim=4
/
&ions
ion_dynamics='bfgs'

1
test-suite/pw_plugins/plugin-pw2casino_2.in
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@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

1
test-suite/pw_scf/scf-gamma.in
View File

@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

1
test-suite/pw_scf/scf-k0.in
View File

@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

201
test-suite/pw_spinorbit/benchmark.out.git.inp=spinorbit-pbe.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.5 starts on 26Dec2019 at 22:38:53
Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -13,6 +13,7 @@
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from spinorbit-pbe.in
Current dimensions of program PWSCF are:
@ -43,7 +44,7 @@
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
@ -109,196 +110,210 @@
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 15.21 MB
Estimated max dynamical RAM per process > 14.98 MB
Estimated total dynamical RAM > 60.83 MB
Estimated total dynamical RAM > 59.91 MB
Initial potential from superposition of free atoms
starting charge 9.99986, renormalised to 10.00000
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
ethr = 1.00E-02, avg # of iterations = 6.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.01E-05, avg # of iterations = 2.7
ethr = 4.81E-05, avg # of iterations = 4.7
total cpu time spent up to now is 0.8 secs
total energy = -90.19795710 Ry
estimated scf accuracy < 0.00535885 Ry
total energy = -90.19796305 Ry
estimated scf accuracy < 0.00535069 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.36E-05, avg # of iterations = 2.0
ethr = 5.35E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -90.19925248 Ry
estimated scf accuracy < 0.00122216 Ry
total energy = -90.19927100 Ry
estimated scf accuracy < 0.00118120 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-05, avg # of iterations = 2.0
ethr = 1.18E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 1.1 secs
total energy = -90.19953080 Ry
estimated scf accuracy < 0.00002727 Ry
total energy = -90.19953152 Ry
estimated scf accuracy < 0.00002517 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-07, avg # of iterations = 2.1
ethr = 2.52E-07, avg # of iterations = 3.1
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 1.2 secs
total energy = -90.19953384 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -90.19953391 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 1.9
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
8.2961 8.2961 13.5969 13.5969 13.7931 13.7931 14.7993 14.7993
16.2612 16.2612 16.4747 16.4747 35.7272 35.7272 36.4331 36.4331
39.8428 39.8429
8.2960 8.2960 13.5966 13.5966 13.7927 13.7927 14.7990 14.7990
16.2606 16.2606 16.4742 16.4742 35.7272 35.7272 36.4329 36.4329
39.8426 39.8427
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.6560 10.6560 13.3658 13.3658 13.9151 13.9151 15.0787 15.0787
16.1775 16.1775 18.0116 18.0116 30.1029 30.1029 34.9638 34.9638
37.6878 37.6879
10.6559 10.6559 13.3655 13.3655 13.9147 13.9147 15.0783 15.0783
16.1771 16.1771 18.0111 18.0111 30.1027 30.1027 34.9636 34.9636
37.6877 37.6877
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
11.0215 11.0215 13.4243 13.4243 14.5868 14.5868 15.3865 15.3865
17.9851 17.9851 19.8645 19.8645 24.1061 24.1061 34.5180 34.5180
36.2257 36.2258
11.0214 11.0214 13.4239 13.4239 14.5864 14.5864 15.3862 15.3862
17.9847 17.9847 19.8642 19.8642 24.1059 24.1059 34.5178 34.5178
36.2256 36.2257
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.7172 9.7172 13.0636 13.0636 14.0947 14.0947 15.2811 15.2811
15.9811 15.9811 17.0232 17.0232 33.4438 33.4438 36.9107 36.9108
37.7518 37.7519
9.7170 9.7170 13.0633 13.0633 14.0943 14.0943 15.2808 15.2808
15.9807 15.9807 17.0227 17.0227 33.4436 33.4436 36.9106 36.9106
37.7517 37.7517
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
11.2770 11.2770 12.2071 12.2071 14.3795 14.3795 16.1374 16.1374
17.4003 17.4003 18.1227 18.1227 30.2534 30.2534 33.6755 33.6755
34.9547 34.9547
11.2767 11.2767 12.2069 12.2069 14.3792 14.3792 16.1370 16.1370
17.3999 17.3999 18.1223 18.1223 30.2533 30.2533 33.6753 33.6753
34.9544 34.9544
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.9828 11.9828 12.5345 12.5345 14.1079 14.1079 16.3374 16.3374
18.0300 18.0300 23.2381 23.2381 25.0570 25.0570 29.1005 29.1005
31.6891 31.6891
11.9825 11.9825 12.5342 12.5342 14.1077 14.1077 16.3369 16.3369
18.0296 18.0296 23.2379 23.2379 25.0568 25.0568 29.1003 29.1003
31.6888 31.6888
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.7868 11.7868 13.1463 13.1463 13.5185 13.5185 15.5902 15.5902
17.2268 17.2268 19.9026 19.9026 27.1951 27.1951 32.3808 32.3808
35.1065 35.1065
11.7866 11.7866 13.1459 13.1459 13.5182 13.5182 15.5898 15.5898
17.2264 17.2264 19.9022 19.9022 27.1949 27.1949 32.3806 32.3806
35.1062 35.1062
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
11.1480 11.1480 11.6010 11.6010 16.1699 16.1699 17.2496 17.2496
18.3271 18.3271 20.7317 20.7317 26.8284 26.8284 29.6255 29.6255
31.4590 31.4590
11.1476 11.1476 11.6008 11.6008 16.1696 16.1696 17.2491 17.2491
18.3267 18.3267 20.7314 20.7314 26.8283 26.8283 29.6252 29.6252
31.4589 31.4589
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.5173 10.5173 13.6304 13.6304 14.6862 14.6862 15.2559 15.2559
17.2442 17.2442 17.8044 17.8044 26.6565 26.6565 34.8525 34.8525
38.5364 38.5365
10.5172 10.5172 13.6300 13.6300 14.6858 14.6858 15.2557 15.2557
17.2438 17.2438 17.8039 17.8039 26.6563 26.6563 34.8524 34.8524
38.5364 38.5364
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.9608 11.9608 13.0367 13.0367 14.1269 14.1269 15.5436 15.5436
17.4180 17.4180 21.8639 21.8639 25.0705 25.0705 30.3036 30.3036
36.1572 36.1575
11.9606 11.9606 13.0363 13.0363 14.1267 14.1267 15.5431 15.5431
17.4176 17.4176 21.8636 21.8636 25.0703 25.0703 30.3034 30.3034
36.1570 36.1570
the Fermi energy is 18.0258 ev
the Fermi energy is 18.0254 ev
! total energy = -90.19953386 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = -0.00210452 Ry
internal energy E=F+TS = -90.19742934 Ry
! total energy = -90.19953391 Ry
estimated scf accuracy < 2.2E-10 Ry
smearing contrib. (-TS) = -0.00210439 Ry
internal energy E=F+TS = -90.19742952 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.62752747 Ry
hartree contribution = 3.80800052 Ry
xc contribution = -49.84236333 Ry
one-electron contribution = 17.62738818 Ry
hartree contribution = 3.80841012 Ry
xc contribution = -49.84263383 Ry
ewald contribution = -61.79059399 Ry
convergence has been achieved in 4 iterations
convergence has been achieved in 6 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 134.16
0.00091199 0.00000000 0.00000000 134.16 0.00 0.00
0.00000000 0.00091199 0.00000000 0.00 134.16 0.00
0.00000000 0.00000000 0.00091199 0.00 0.00 134.16
total stress (Ry/bohr**3) (kbar) P= 135.64
0.00092204 0.00000000 -0.00000000 135.64 0.00 -0.00
0.00000000 0.00092204 0.00000000 0.00 135.64 0.00
-0.00000000 0.00000000 0.00092204 -0.00 0.00 135.64
Writing output data file ./pwscf.save/
init_run : 0.12s CPU 0.13s WALL ( 1 calls)
electrons : 0.59s CPU 0.64s WALL ( 1 calls)
init_run : 0.11s CPU 0.16s WALL ( 1 calls)
electrons : 0.96s CPU 1.02s WALL ( 1 calls)
stress : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.47s WALL ( 5 calls)
sum_band : 0.10s CPU 0.11s WALL ( 5 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
newd : 0.04s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
c_bands : 0.71s CPU 0.76s WALL ( 7 calls)
sum_band : 0.17s CPU 0.18s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
newd : 0.07s CPU 0.07s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 120 calls)
cegterg : 0.42s CPU 0.45s WALL ( 50 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 50 calls)
addusdens : 0.03s CPU 0.03s WALL ( 5 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 160 calls)
cegterg : 0.69s CPU 0.74s WALL ( 70 calls)
Called by *egterg:
h_psi : 0.23s CPU 0.25s WALL ( 195 calls)
s_psi : 0.01s CPU 0.01s WALL ( 195 calls)
g_psi : 0.00s CPU 0.00s WALL ( 135 calls)
cdiaghg : 0.15s CPU 0.16s WALL ( 175 calls)
cdiaghg : 0.18s CPU 0.20s WALL ( 279 calls)
h_psi : 0.46s CPU 0.50s WALL ( 299 calls)
s_psi : 0.01s CPU 0.01s WALL ( 299 calls)
g_psi : 0.00s CPU 0.00s WALL ( 219 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 195 calls)
vloc_psi : 0.21s CPU 0.23s WALL ( 195 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 195 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 299 calls)
vloc_psi : 0.44s CPU 0.47s WALL ( 299 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 299 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 255 calls)
fft : 0.01s CPU 0.01s WALL ( 117 calls)
ffts : 0.00s CPU 0.00s WALL ( 40 calls)
fftw : 0.21s CPU 0.23s WALL ( 11700 calls)
interpolate : 0.00s CPU 0.00s WALL ( 20 calls)
calbec : 0.02s CPU 0.02s WALL ( 379 calls)
fft : 0.02s CPU 0.04s WALL ( 161 calls)
ffts : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.47s CPU 0.50s WALL ( 16340 calls)
interpolate : 0.00s CPU 0.01s WALL ( 28 calls)
Parallel routines
fft_scatt_xy : 0.03s CPU 0.04s WALL ( 11857 calls)
fft_scatt_yz : 0.09s CPU 0.10s WALL ( 11857 calls)
fft_scatt_xy : 0.04s CPU 0.05s WALL ( 16557 calls)
fft_scatt_yz : 0.15s CPU 0.16s WALL ( 16557 calls)
PWSCF : 1.02s CPU 1.16s WALL
PWSCF : 1.42s CPU 1.53s WALL
This run was terminated on: 22:38:54 26Dec2019
This run was terminated on: 7:56:46 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.

241
test-suite/pw_spinorbit/benchmark.out.git.inp=spinorbit.in
View File

@ -1,14 +1,19 @@
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:49
Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from spinorbit.in
Current dimensions of program PWSCF are:
@ -16,11 +21,18 @@
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
G-vector sticks info
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
bravais-lattice index = 2
@ -32,10 +44,11 @@
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
@ -54,8 +67,8 @@
PseudoPot. # 1 for Pt read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
/home/giannozz/q-e-mio/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
@ -97,199 +110,203 @@
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 54.40 MB
Estimated max dynamical RAM per process > 14.98 MB
Check: negative/imaginary core charge= -0.000004 0.000000
Estimated total dynamical RAM > 59.91 MB
Check: negative core charge= -0.000004
Initial potential from superposition of free atoms
starting charge 9.99989, renormalised to 10.00000
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 11.7 Mb
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
ethr = 1.00E-02, avg # of iterations = 6.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.30E-05, avg # of iterations = 1.8
ethr = 6.04E-05, avg # of iterations = 4.2
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 0.8 secs
total energy = -69.48938193 Ry
Harris-Foulkes estimate = -69.49382717 Ry
estimated scf accuracy < 0.00670259 Ry
total energy = -69.48939163 Ry
estimated scf accuracy < 0.00668769 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.70E-05, avg # of iterations = 2.0
ethr = 6.69E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 0.9 secs
total energy = -69.49113570 Ry
Harris-Foulkes estimate = -69.49216790 Ry
estimated scf accuracy < 0.00173999 Ry
total energy = -69.49116672 Ry
estimated scf accuracy < 0.00167027 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.74E-05, avg # of iterations = 1.9
ethr = 1.67E-05, avg # of iterations = 1.8
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 1.1 secs
total energy = -69.49152613 Ry
Harris-Foulkes estimate = -69.49152600 Ry
estimated scf accuracy < 0.00002105 Ry
total energy = -69.49152675 Ry
estimated scf accuracy < 0.00001884 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 2.9
ethr = 1.88E-07, avg # of iterations = 2.8
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 1.2 secs
total energy = -69.49152945 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
7.8772 7.8772 13.2296 13.2296 13.4269 13.4269 14.4379 14.4379
15.9230 15.9230 16.1367 16.1367 35.3888 35.3888 36.0586 36.0586
39.4166 39.4168
7.8772 7.8772 13.2292 13.2292 13.4264 13.4264 14.4376 14.4376
15.9224 15.9224 16.1362 16.1362 35.3889 35.3889 36.0586 36.0586
39.4166 39.4166
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.2486 10.2486 12.9957 12.9957 13.5536 13.5536 14.7284 14.7284
15.8290 15.8290 17.6684 17.6684 29.6955 29.6955 34.5992 34.5992
37.2963 37.2964
10.2485 10.2485 12.9954 12.9954 13.5532 13.5532 14.7279 14.7279
15.8285 15.8285 17.6679 17.6679 29.6954 29.6954 34.5991 34.5991
37.2964 37.2964
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
10.6355 10.6355 13.0663 13.0663 14.2342 14.2342 15.0194 15.0194
17.6458 17.6458 19.5050 19.5050 23.6877 23.6877 34.1690 34.1691
35.7959 35.7959
10.6354 10.6354 13.0658 13.0658 14.2338 14.2338 15.0192 15.0192
17.6452 17.6452 19.5046 19.5046 23.6874 23.6874 34.1690 34.1690
35.7960 35.7961
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.3017 9.3017 12.6963 12.6963 13.7331 13.7331 14.9248 14.9248
15.6321 15.6321 16.6866 16.6866 33.0451 33.0451 36.5818 36.5819
37.3442 37.3443
9.3017 9.3017 12.6960 12.6960 13.7327 13.7327 14.9243 14.9243
15.6316 15.6316 16.6860 16.6860 33.0450 33.0450 36.5818 36.5819
37.3442 37.3442
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
10.8909 10.8909 11.8402 11.8402 14.0060 14.0060 15.7865 15.7865
17.0483 17.0483 17.7788 17.7788 29.8173 29.8173 33.2624 33.2625
34.5896 34.5896
10.8908 10.8908 11.8399 11.8399 14.0057 14.0057 15.7860 15.7860
17.0478 17.0478 17.7783 17.7783 29.8172 29.8172 33.2623 33.2623
34.5894 34.5895
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.6208 11.6208 12.1717 12.1717 13.7383 13.7383 15.9949 15.9949
17.6847 17.6847 22.8389 22.8389 24.6337 24.6337 28.6993 28.6993
31.3281 31.3281
11.6205 11.6205 12.1714 12.1714 13.7381 13.7381 15.9944 15.9944
17.6842 17.6842 22.8386 22.8386 24.6335 24.6335 28.6991 28.6991
31.3279 31.3279
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.4019 11.4019 12.7869 12.7869 13.1478 13.1478 15.2403 15.2403
16.8802 16.8802 19.5406 19.5406 26.7748 26.7748 31.9767 31.9767
34.7573 34.7573
11.4017 11.4017 12.7865 12.7865 13.1476 13.1476 15.2398 15.2398
16.8797 16.8797 19.5402 19.5402 26.7746 26.7746 31.9766 31.9766
34.7572 34.7572
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
10.7846 10.7846 11.2352 11.2352 15.8008 15.8008 16.9114 16.9114
17.9874 17.9874 20.3559 20.3559 26.3675 26.3675 29.2337 29.2337
31.0473 31.0473
10.7843 10.7843 11.2349 11.2349 15.8006 15.8006 16.9108 16.9108
17.9869 17.9869 20.3557 20.3557 26.3674 26.3674 29.2335 29.2335
31.0472 31.0472
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.1225 10.1225 13.2701 13.2701 14.3343 14.3343 14.8705 14.8705
16.9003 16.9003 17.4680 17.4680 26.2485 26.2485 34.5189 34.5189
10.1224 10.1224 13.2696 13.2696 14.3339 14.3339 14.8704 14.8704
16.8997 16.8997 17.4674 17.4674 26.2483 26.2483 34.5190 34.5190
38.0606 38.0607
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.5841 11.5841 12.6793 12.6793 13.7605 13.7605 15.1969 15.1969
17.0723 17.0723 21.4666 21.4666 24.6729 24.6729 29.9118 29.9118
35.7352 35.7354
11.5839 11.5839 12.6789 12.6789 13.7603 13.7603 15.1964 15.1964
17.0718 17.0718 21.4664 21.4664 24.6727 24.6727 29.9116 29.9116
35.7351 35.7351
the Fermi energy is 17.6826 ev
the Fermi energy is 17.6821 ev
! total energy = -69.49152948 Ry
Harris-Foulkes estimate = -69.49152949 Ry
estimated scf accuracy < 0.00000005 Ry
! total energy = -69.49152952 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = -0.00212133 Ry
internal energy E=F+TS = -69.48940819 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.06723634 Ry
hartree contribution = 3.77048098 Ry
xc contribution = -28.53653129 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.06706281 Ry
hartree contribution = 3.77085584 Ry
xc contribution = -28.53673285 Ry
ewald contribution = -61.79059399 Ry
smearing contrib. (-TS) = -0.00212152 Ry
convergence has been achieved in 4 iterations
convergence has been achieved in 5 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -23.43
-0.00015930 0.00000000 0.00000000 -23.43 0.00 0.00
0.00000000 -0.00015930 0.00000000 0.00 -23.43 0.00
0.00000000 0.00000000 -0.00015930 0.00 0.00 -23.43
total stress (Ry/bohr**3) (kbar) P= -22.21
-0.00015097 0.00000000 0.00000000 -22.21 0.00 0.00
0.00000000 -0.00015097 -0.00000000 0.00 -22.21 -0.00
0.00000000 -0.00000000 -0.00015097 0.00 -0.00 -22.21
Writing output data file pwscf.save
init_run : 1.13s CPU 1.15s WALL ( 1 calls)
electrons : 3.01s CPU 3.15s WALL ( 1 calls)
stress : 0.50s CPU 0.57s WALL ( 1 calls)
Writing output data file ./pwscf.save/
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 0.85s CPU 0.89s WALL ( 1 calls)
stress : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 2.14s CPU 2.16s WALL ( 5 calls)
sum_band : 0.62s CPU 0.70s WALL ( 5 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
newd : 0.24s CPU 0.29s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
c_bands : 0.65s CPU 0.68s WALL ( 6 calls)
sum_band : 0.14s CPU 0.16s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
newd : 0.06s CPU 0.06s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 120 calls)
cegterg : 2.07s CPU 2.09s WALL ( 50 calls)
Called by sum_band:
sum_band:bec : 0.04s CPU 0.05s WALL ( 50 calls)
addusdens : 0.20s CPU 0.28s WALL ( 5 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 140 calls)
cegterg : 0.63s CPU 0.66s WALL ( 60 calls)
Called by *egterg:
h_psi : 1.62s CPU 1.62s WALL ( 195 calls)
s_psi : 0.07s CPU 0.08s WALL ( 195 calls)
g_psi : 0.01s CPU 0.01s WALL ( 135 calls)
cdiaghg : 0.13s CPU 0.17s WALL ( 175 calls)
cdiaghg : 0.17s CPU 0.18s WALL ( 243 calls)
h_psi : 0.43s CPU 0.44s WALL ( 263 calls)
s_psi : 0.01s CPU 0.01s WALL ( 263 calls)
g_psi : 0.00s CPU 0.00s WALL ( 193 calls)
Called by h_psi:
h_psi:pot : 1.61s CPU 1.61s WALL ( 195 calls)
h_psi:calbec : 0.12s CPU 0.08s WALL ( 195 calls)
vloc_psi : 1.42s CPU 1.45s WALL ( 195 calls)
add_vuspsi : 0.08s CPU 0.08s WALL ( 195 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 263 calls)
vloc_psi : 0.40s CPU 0.42s WALL ( 263 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 263 calls)
General routines
calbec : 0.16s CPU 0.12s WALL ( 255 calls)
fft : 0.06s CPU 0.07s WALL ( 121 calls)
ffts : 0.02s CPU 0.01s WALL ( 40 calls)
fftw : 1.44s CPU 1.50s WALL ( 11744 calls)
interpolate : 0.03s CPU 0.03s WALL ( 40 calls)
calbec : 0.02s CPU 0.02s WALL ( 333 calls)
fft : 0.02s CPU 0.03s WALL ( 87 calls)
ffts : 0.00s CPU 0.00s WALL ( 48 calls)
fftw : 0.42s CPU 0.44s WALL ( 14528 calls)
interpolate : 0.00s CPU 0.00s WALL ( 24 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.04s WALL ( 14663 calls)
fft_scatt_yz : 0.13s CPU 0.14s WALL ( 14663 calls)
PWSCF : 1.32s CPU 1.38s WALL
PWSCF : 4.86s CPU 5.09s WALL
This run was terminated on: 10:15:54 12Jul2017
This run was terminated on: 7:56:37 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.

1
test-suite/pw_spinorbit/spinorbit-pbe.in
View File

@ -14,6 +14,7 @@
ecutrho =250.0,
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Pt 79.90 Pt.rel-pbe-n-rrkjus.UPF

1
test-suite/pw_spinorbit/spinorbit.in
View File

@ -14,6 +14,7 @@
ecutrho =250.0,
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Pt 79.90 Pt.rel-pz-n-rrkjus.UPF

1
test-suite/pw_vc-relax/vc-relax1.in
View File

@ -20,6 +20,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
/

1
test-suite/pw_vc-relax/vc-relax2.in
View File

@ -15,6 +15,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
/

1
test-suite/pw_vc-relax/vc-relax3.in
View File

@ -19,6 +19,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
ion_dynamics='bfgs'

1
test-suite/pw_vc-relax/vc-relax4.in
View File

@ -14,6 +14,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
ion_dynamics = 'bfgs' ,

1
test-suite/pw_vc-relax/vc-relax5.in
View File

@ -16,6 +16,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim = 4
/
&IONS
ion_dynamics = 'bfgs' ,

2
test-suite/userconfig.tmp
View File

@ -5,7 +5,7 @@ inputs_args = ('*.in', '')
run_cmd_template = tc.program tc.input tc.output tc.error
tolerance = ( (8.0e-4, 1.0e-4, 'e1'),
(5.0e+0, 1.0e+1, 'n1'),
(1.0e-3, 1.5e+0, 'f1'),
(1.0e-3, None, 'f1'),
(9.0e-1, None, 'p1'),
(1.0e-2, 1.0e-2, 'ef1'),
(1.0e-2, 1.0e-2, 'eh1'),