mirror of https://gitlab.com/QEF/q-e.git
437 lines
16 KiB
Plaintext
437 lines
16 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:26
|
|
|
|
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);
|
|
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 4 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
Message from routine read_cards :
|
|
DEPRECATED: no units specified in ATOMIC_POSITIONS card
|
|
Message from routine read_cards :
|
|
ATOMIC_POSITIONS: units set to alat
|
|
|
|
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) = 3
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
/home/pietro/espresso-svn/tempdir/ni.save/
|
|
|
|
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 105 34 13 1399 266 70
|
|
Max 106 35 14 1402 267 71
|
|
Sum 421 139 55 5601 1067 283
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.4800 a.u.
|
|
unit-cell volume = 68.0244 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 24.0000 Ry
|
|
charge density cutoff = 288.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 6.480000 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 Ni read from file:
|
|
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
|
|
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69000 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.700
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 28
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
|
|
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143
|
|
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143
|
|
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143
|
|
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143
|
|
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143
|
|
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143
|
|
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143
|
|
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143
|
|
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143
|
|
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
|
|
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143
|
|
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143
|
|
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143
|
|
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143
|
|
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143
|
|
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143
|
|
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143
|
|
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143
|
|
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143
|
|
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143
|
|
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
|
|
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
|
|
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
|
|
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
|
|
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
|
|
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
|
|
|
|
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.73Mb
|
|
|
|
Estimated total allocated dynamical RAM > 2.93Mb
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
|
|
|
|
Check: negative/imaginary core charge= -0.000015 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
|
|
|
|
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-08, avg # of iterations = 12.9
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
|
|
|
|
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
|
|
|
|
5.8865 12.6064 12.7010 12.7010 13.9079 13.9764 39.6517 43.2934
|
|
|
|
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
|
|
|
|
6.2977 12.4532 12.8234 12.8234 13.7685 14.0318 39.1208 41.4362
|
|
|
|
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
|
|
|
|
6.9592 12.2185 13.0223 13.0223 13.5679 14.1187 38.4943 39.4283
|
|
|
|
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
|
|
|
|
7.8229 11.9309 13.2897 13.2897 13.3663 14.2292 37.4888 37.4888
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
|
|
|
|
8.7820 11.6200 13.2849 13.6101 13.6101 14.3529 35.6878 35.6878
|
|
|
|
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
|
|
|
|
9.6147 11.3179 13.5555 13.9607 13.9607 14.4778 33.7648 34.0938
|
|
|
|
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
|
|
|
|
10.0686 11.0524 14.3081 14.3081 14.4221 14.5917 30.9485 32.7619
|
|
|
|
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
|
|
|
|
10.1835 10.8462 14.6092 14.6092 14.6829 15.7791 28.2999 31.7483
|
|
|
|
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
|
|
|
|
10.1711 10.7160 14.7418 14.8164 14.8164 17.1864 26.1701 31.1098
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
|
|
|
|
10.1557 10.6716 14.7622 14.8907 14.8907 17.8702 25.2537 30.8908
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
|
|
|
|
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
|
|
|
|
6.0244 12.5770 12.7200 12.7366 13.8945 13.9654 39.2125 41.5786
|
|
|
|
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
|
|
|
|
6.8279 12.3662 12.8885 12.8937 13.7363 14.0515 36.7267 37.7932
|
|
|
|
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
|
|
|
|
8.0617 12.1194 12.8983 13.1605 13.5577 14.4026 33.5665 34.3286
|
|
|
|
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
|
|
|
|
9.5103 11.9475 12.6679 13.4442 13.4894 15.1479 30.4697 31.3730
|
|
|
|
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.7482 11.9460 12.2718 13.4615 13.8431 16.4454 27.5773 29.0187
|
|
|
|
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
|
|
|
|
11.3073 11.8027 12.1807 13.6369 14.1837 18.5592 24.9245 27.3349
|
|
|
|
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
|
|
|
|
11.1345 11.4016 12.6820 13.9494 14.4786 21.4439 22.5270 26.2903
|
|
|
|
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
|
|
|
|
10.6786 11.0451 13.4370 14.3238 14.7035 20.4107 24.6948 25.8973
|
|
|
|
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
|
|
|
|
10.3008 10.7704 14.3412 14.6379 14.8433 18.6914 25.3030 28.6529
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
|
|
|
|
10.1557 10.6716 14.7622 14.8907 14.8907 17.8702 25.2537 30.8908
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
|
|
|
|
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
|
|
|
|
6.1610 12.5512 12.7521 12.7521 13.9207 13.9207 38.3945 41.3939
|
|
|
|
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
|
|
|
|
7.3261 12.3390 12.9012 12.9012 13.9339 13.9339 33.2716 40.5233
|
|
|
|
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
|
|
|
|
8.8742 12.4412 12.8602 12.8602 14.2097 14.2097 28.1066 39.5580
|
|
|
|
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
|
|
|
|
9.8315 12.7215 12.7215 13.6777 14.5691 14.5691 23.7243 38.6700
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.0109 12.6580 12.6580 14.7248 14.7248 14.9651 21.5203 38.3269
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7812 13.3595 13.3595 13.3595 14.6045 14.6045 39.8448 44.2996
|
|
|
|
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
|
|
|
|
5.9203 13.3025 13.4019 13.4019 14.5523 14.6242 39.6414 43.3596
|
|
|
|
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
|
|
|
|
6.3316 13.1387 13.5280 13.5280 14.4040 14.6815 39.1549 41.5375
|
|
|
|
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
|
|
|
|
6.9947 12.8883 13.7331 13.7331 14.1877 14.7715 38.5773 39.5452
|
|
|
|
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
|
|
|
|
7.8659 12.5824 13.9596 14.0098 14.0098 14.8858 37.6081 38.0568
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
|
|
|
|
8.8522 12.2524 13.8274 14.3428 14.3428 15.0138 35.8011 35.8011
|
|
|
|
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
|
|
|
|
9.7612 11.9325 13.9939 14.7092 14.7092 15.1433 33.8983 34.1948
|
|
|
|
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
|
|
|
|
10.3338 11.6520 14.7091 15.0746 15.0746 15.2613 31.1241 32.8465
|
|
|
|
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
|
|
|
|
10.5342 11.4347 15.3559 15.3935 15.3935 15.9393 28.5191 31.8158
|
|
|
|
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
|
|
|
|
10.5600 11.2974 15.4170 15.6143 15.6143 17.2558 26.4415 31.1640
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
|
|
|
|
10.5548 11.2508 15.4381 15.6937 15.6937 17.8939 25.5603 30.9399
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7812 13.3595 13.3595 13.3595 14.6045 14.6045 39.8448 44.2996
|
|
|
|
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
|
|
|
|
6.0582 13.2691 13.4225 13.4378 14.5380 14.6128 39.2358 41.6390
|
|
|
|
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
|
|
|
|
6.8635 13.0378 13.5815 13.6040 14.3703 14.7086 36.8515 37.8791
|
|
|
|
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
|
|
|
|
8.1096 12.7641 13.5544 13.8830 14.1807 15.0854 33.7461 34.4386
|
|
|
|
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
|
|
|
|
9.6072 12.5650 13.2757 14.0590 14.2271 15.8221 30.6829 31.5071
|
|
|
|
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.9793 12.5409 12.8230 14.0739 14.5972 17.0173 27.8128 29.1794
|
|
|
|
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
|
|
|
|
11.7416 12.2743 12.7611 14.2545 14.9538 18.9605 25.1728 27.5283
|
|
|
|
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
|
|
|
|
11.6488 11.8624 13.2605 14.5801 15.2625 21.7125 22.7758 26.5205
|
|
|
|
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
|
|
|
|
11.1128 11.5990 14.0364 14.9735 15.4979 20.6381 24.9112 26.1313
|
|
|
|
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
|
|
|
|
10.7062 11.3471 15.0166 15.3059 15.6442 18.8426 25.6021 28.7624
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
|
|
|
|
10.5548 11.2508 15.4381 15.6937 15.6937 17.8939 25.5603 30.9399
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7812 13.3595 13.3595 13.3595 14.6045 14.6045 39.8448 44.2996
|
|
|
|
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
|
|
|
|
6.1950 13.2388 13.4546 13.4546 14.5660 14.5660 38.4625 41.3978
|
|
|
|
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
|
|
|
|
7.3675 12.9852 13.5943 13.5943 14.5923 14.5923 33.4287 40.5081
|
|
|
|
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
|
|
|
|
8.9858 12.9622 13.5190 13.5190 14.9107 14.9107 28.3277 39.5353
|
|
|
|
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
|
|
|
|
10.1620 13.3580 13.3580 13.8862 15.3028 15.3028 24.0406 38.6352
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.4367 13.2877 13.2877 14.9691 15.4703 15.4703 21.9459 38.2873
|
|
|
|
Writing output data file ni.save
|
|
|
|
init_run : 0.20s CPU 0.25s WALL ( 1 calls)
|
|
electrons : 0.40s CPU 0.42s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.39s CPU 0.41s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
cegterg : 0.35s CPU 0.38s WALL ( 57 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.12s CPU 0.15s WALL ( 834 calls)
|
|
s_psi : 0.02s CPU 0.01s WALL ( 834 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 721 calls)
|
|
cdiaghg : 0.16s CPU 0.17s WALL ( 777 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.11s CPU 0.15s WALL ( 834 calls)
|
|
h_psi:calbec : 0.01s CPU 0.02s WALL ( 834 calls)
|
|
vloc_psi : 0.08s CPU 0.12s WALL ( 834 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 834 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 834 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
fftw : 0.07s CPU 0.09s WALL ( 7554 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.03s CPU 0.03s WALL ( 7565 calls)
|
|
|
|
PWSCF : 1.02s CPU 1.15s WALL
|
|
|
|
|
|
This run was terminated on: 13:23:27 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|