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/PP/examples/example03/reference/AlAs110re.nonscf.out

375 lines
17 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:35:24
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
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/AlAs110.save/
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 174 174 54 12296 12296 2232
Max 175 175 55 12311 12311 2237
Sum 349 349 109 24607 24607 4469
Title:
AlAs 110 surface slab, relaxed (central plane fixed)
bravais-lattice index = 8
lattice parameter (alat) = 7.4246 a.u.
unit-cell volume = 3472.8750 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 2
number of electrons = 56.00
number of Kohn-Sham states= 34
kinetic-energy cutoff = 14.0000 Ry
charge density cutoff = 56.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000
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) = ( 0.000000 1.414214 0.000000 )
a(3) = ( 0.000000 0.000000 6.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.707107 0.000000 )
b(3) = ( 0.000000 0.000000 0.166667 )
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000000 -0.0447772 -0.0581587 )
2 Al tau( 2) = ( 0.5000000 0.2514603 0.1135255 )
3 As tau( 3) = ( 0.5000000 0.7122790 0.5041839 )
4 Al tau( 4) = ( 0.0000000 1.0676335 0.4804606 )
5 As tau( 5) = ( 0.0000000 -0.0039371 0.9958267 )
6 Al tau( 6) = ( 0.5000000 0.3514010 1.0042202 )
7 As tau( 7) = ( 0.0000000 -0.0039371 2.0041733 )
8 Al tau( 8) = ( 0.5000000 0.3514010 1.9957798 )
9 As tau( 9) = ( 0.5000000 0.7122790 2.4958161 )
10 Al tau( 10) = ( 0.0000000 1.0676335 2.5195394 )
11 As tau( 11) = ( 0.0000000 -0.0447772 3.0581587 )
12 Al tau( 12) = ( 0.5000000 0.2514603 2.8864745 )
13 As tau( 13) = ( 0.5000000 0.7071068 1.5000000 )
14 Al tau( 14) = ( 0.0000000 1.0606602 1.5000000 )
number of k points= 21 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0416667
k( 2) = ( 0.0000000 0.1767767 0.0000000), wk = 0.0833333
k( 3) = ( 0.0000000 -0.3535534 0.0000000), wk = 0.0416667
k( 4) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0833333
k( 5) = ( 0.0833333 0.1767767 0.0000000), wk = 0.1666667
k( 6) = ( 0.0833333 -0.3535534 0.0000000), wk = 0.0833333
k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0833333
k( 8) = ( 0.1666667 0.1767767 0.0000000), wk = 0.1666667
k( 9) = ( 0.1666667 -0.3535534 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0833333
k( 11) = ( 0.2500000 0.1767767 0.0000000), wk = 0.1666667
k( 12) = ( 0.2500000 -0.3535534 0.0000000), wk = 0.0833333
k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0833333
k( 14) = ( 0.3333333 0.1767767 0.0000000), wk = 0.1666667
k( 15) = ( 0.3333333 -0.3535534 0.0000000), wk = 0.0833333
k( 16) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0833333
k( 17) = ( 0.4166667 0.1767767 0.0000000), wk = 0.1666667
k( 18) = ( 0.4166667 -0.3535534 0.0000000), wk = 0.0833333
k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0416667
k( 20) = ( -0.5000000 0.1767767 0.0000000), wk = 0.0833333
k( 21) = ( -0.5000000 -0.3535534 0.0000000), wk = 0.0416667
Dense grid: 24607 G-vectors FFT dimensions: ( 18, 25, 108)
Estimated max dynamical RAM per process > 9.30MB
Estimated total allocated dynamical RAM > 18.60MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/AlAs110.save/charge-density.dat
Starting wfc are 56 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 41.4
total cpu time spent up to now is 26.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 3109 PWs) bands (ev):
-11.3358 -10.9805 -10.4141 -9.7737 -9.3979 -9.2155 -9.1947 -4.8460
-4.5616 -4.0435 -3.5092 -2.9298 -2.5724 -2.4570 -1.8626 -1.5450
-1.4472 -1.2938 -1.1278 -0.6400 -0.5785 -0.3202 -0.0992 0.3065
0.3424 0.4700 0.5789 0.6713 2.1640 2.5812 2.8672 3.2542
3.4666 3.5054
k = 0.0000 0.1768 0.0000 ( 3087 PWs) bands (ev):
-11.1302 -10.7855 -10.2786 -9.7867 -9.7370 -9.4631 -9.4387 -4.6256
-4.6255 -4.2651 -3.9190 -3.0451 -2.3264 -1.7961 -1.7641 -1.4105
-1.2309 -0.9637 -0.9349 -0.5078 -0.4472 -0.2988 -0.0741 0.1520
0.2357 0.2584 0.2642 0.4225 2.4827 2.8628 3.2570 3.4486
3.4817 3.7845
k = 0.0000-0.3536 0.0000 ( 3100 PWs) bands (ev):
-10.5674 -10.4860 -10.3312 -10.1921 -10.0720 -9.6541 -9.6030 -4.9051
-4.6892 -4.1708 -3.6947 -3.1387 -2.5626 -2.2174 -0.8131 -0.6462
-0.6433 -0.6046 -0.5813 -0.4628 -0.4127 -0.3681 -0.3259 -0.2572
-0.0530 -0.0094 0.0739 0.2514 2.7662 3.0833 3.2755 3.5091
3.5920 3.7095
k = 0.0833 0.0000 0.0000 ( 3109 PWs) bands (ev):
-11.2919 -10.9326 -10.3701 -9.7388 -9.3744 -9.1996 -9.1769 -4.8098
-4.5388 -4.0431 -3.5092 -2.9067 -2.5548 -2.4453 -1.8284 -1.7603
-1.5641 -1.4208 -1.3025 -0.9427 -0.5790 -0.4852 -0.2659 0.0169
0.2223 0.2444 0.3850 0.4236 2.4466 2.9718 3.1535 3.5829
3.6238 3.8279
k = 0.0833 0.1768 0.0000 ( 3078 PWs) bands (ev):
-11.0827 -10.7399 -10.2387 -9.7533 -9.7135 -9.4324 -9.4031 -4.5961
-4.5912 -4.2677 -3.9019 -3.0454 -2.3866 -1.8866 -1.7831 -1.5794
-1.3974 -1.1392 -1.0326 -0.7321 -0.6423 -0.3932 -0.3083 -0.1833
-0.0486 0.0570 0.3864 0.4748 2.7238 3.1671 3.5048 3.6640
3.8006 4.0185
k = 0.0833-0.3536 0.0000 ( 3068 PWs) bands (ev):
-10.5278 -10.4456 -10.2940 -10.1505 -10.0314 -9.6107 -9.5588 -4.8628
-4.6475 -4.1545 -3.6725 -3.2115 -2.6012 -2.4041 -1.1100 -1.0679
-1.0042 -0.8291 -0.6773 -0.6178 -0.6040 -0.4050 -0.3157 -0.2645
-0.1621 -0.1317 0.1934 0.2523 2.9966 3.2778 3.6446 3.7842
3.8800 4.0802
k = 0.1667 0.0000 0.0000 ( 3105 PWs) bands (ev):
-11.1495 -10.7915 -10.2403 -9.6351 -9.3301 -9.1558 -9.1296 -4.7144
-4.4895 -4.0723 -3.5480 -2.8900 -2.5417 -2.4428 -2.3544 -2.0763
-1.7444 -1.5574 -1.5524 -1.3261 -0.9784 -0.8449 -0.5530 -0.5112
-0.2700 -0.0993 0.1799 0.3538 2.7386 3.2540 3.6684 3.9707
3.9976 4.1196
k = 0.1667 0.1768 0.0000 ( 3079 PWs) bands (ev):
-10.9474 -10.6076 -10.1193 -9.6650 -9.6570 -9.3442 -9.3130 -4.5287
-4.5071 -4.3134 -3.8782 -3.0994 -2.6610 -2.2462 -2.0835 -1.9653
-1.7518 -1.4457 -1.2787 -1.0450 -0.9595 -0.8164 -0.7321 -0.5797
-0.2288 -0.0251 0.3477 0.4352 2.8907 3.2924 3.7293 3.8447
3.9871 4.3183
k = 0.1667-0.3536 0.0000 ( 3090 PWs) bands (ev):
-10.4282 -10.3392 -10.1964 -10.0419 -9.9288 -9.5004 -9.4477 -4.7480
-4.5343 -4.1348 -3.6538 -3.4871 -2.8997 -2.8442 -1.7025 -1.6074
-1.5052 -1.4960 -1.2299 -1.2225 -0.7128 -0.5205 -0.3498 -0.2649
-0.1690 -0.1635 0.2202 0.2522 3.2379 3.4103 4.1243 4.1287
4.2035 4.4662
k = 0.2500 0.0000 0.0000 ( 3061 PWs) bands (ev):
-10.9102 -10.5661 -10.0436 -9.4926 -9.3140 -9.0733 -9.0699 -4.6006
-4.4749 -4.1935 -3.7180 -3.0971 -2.8470 -2.6736 -2.5306 -2.3741
-1.9465 -1.9154 -1.8331 -1.5102 -1.2604 -1.1943 -0.7755 -0.7585
-0.4717 -0.2566 -0.0518 0.3100 2.7016 2.8339 3.4014 3.8341
3.8351 3.9310
k = 0.2500 0.1768 0.0000 ( 3072 PWs) bands (ev):
-10.7288 -10.4023 -9.9392 -9.5979 -9.5475 -9.2155 -9.1817 -4.5128
-4.4928 -4.3823 -3.9311 -3.3329 -3.1160 -2.8655 -2.5323 -2.3784
-2.0857 -1.8662 -1.4516 -1.2604 -1.1210 -1.0498 -0.7764 -0.7133
-0.2897 -0.1420 0.1811 0.3439 2.6932 3.0653 3.5436 3.5610
3.7501 4.4245
k = 0.2500-0.3536 0.0000 ( 3074 PWs) bands (ev):
-10.2673 -10.1670 -10.0429 -9.8738 -9.7801 -9.3273 -9.2835 -4.6008
-4.4015 -4.2011 -4.0029 -3.8560 -3.3840 -3.3736 -2.2222 -2.1923
-2.1289 -2.0169 -1.4867 -1.4021 -0.6969 -0.5851 -0.5712 -0.4460
-0.2085 -0.1527 0.1546 0.2831 3.1839 3.2741 4.1251 4.2104
4.2529 4.3234
k = 0.3333 0.0000 0.0000 ( 3055 PWs) bands (ev):
-10.6147 -10.2804 -9.8048 -9.3984 -9.3820 -9.0162 -8.9865 -4.5351
-4.5345 -4.3860 -4.0348 -3.5642 -3.0935 -2.9710 -2.7623 -2.7309
-2.2523 -1.9034 -1.8212 -1.4699 -1.2508 -1.1966 -1.0873 -0.7782
-0.6687 -0.3963 -0.0917 0.2371 2.2007 2.3685 3.2293 3.2872
3.4007 3.6624
k = 0.3333 0.1768 0.0000 ( 3062 PWs) bands (ev):
-10.4514 -10.1443 -9.7326 -9.5713 -9.4547 -9.0662 -9.0481 -4.7247
-4.5807 -4.4062 -4.1068 -3.7407 -3.6233 -3.5892 -2.6646 -2.6164
-2.1424 -2.0473 -1.5708 -1.2607 -1.1951 -1.1345 -0.8134 -0.7330
-0.3911 -0.3328 0.0396 0.2649 2.4314 2.7277 3.2393 3.3288
3.7752 4.1758
k = 0.3333-0.3536 0.0000 ( 3056 PWs) bands (ev):
-10.0865 -9.9726 -9.8704 -9.6857 -9.6165 -9.1303 -9.0939 -4.6369
-4.5360 -4.4322 -4.3393 -4.2773 -3.8953 -3.7896 -2.6117 -2.5855
-2.2856 -2.2813 -1.3330 -1.3012 -1.0751 -0.9969 -0.6438 -0.3801
-0.3207 -0.1752 0.0964 0.2946 2.9496 3.0936 3.9028 4.0514
4.1141 4.3246
k = 0.4167 0.0000 0.0000 ( 3053 PWs) bands (ev):
-10.2767 -9.9774 -9.6355 -9.5468 -9.4108 -8.9412 -8.9400 -4.6176
-4.6161 -4.3358 -4.2525 -4.0094 -3.6835 -3.4782 -2.7567 -2.5481
-2.1107 -1.7227 -1.6480 -1.5969 -1.5735 -1.2117 -1.1387 -0.7302
-0.7197 -0.4722 -0.0905 0.1850 1.7008 2.0569 2.7748 3.1641
3.1707 3.2597
k = 0.4167 0.1768 0.0000 ( 3044 PWs) bands (ev):
-10.1545 -9.8789 -9.6662 -9.5248 -9.4441 -8.9485 -8.9373 -4.8218
-4.6816 -4.5167 -4.3207 -4.1950 -4.1100 -4.1041 -2.5235 -2.4906
-1.9472 -1.9043 -1.7687 -1.5258 -1.2644 -1.2103 -0.9317 -0.6595
-0.5916 -0.3829 0.0187 0.2362 2.2752 2.4013 3.1803 3.2318
3.7170 3.8817
k = 0.4167-0.3536 0.0000 ( 3068 PWs) bands (ev):
-9.9448 -9.8178 -9.7329 -9.5304 -9.4821 -8.9654 -8.9369 -5.0225
-4.8499 -4.7879 -4.4489 -4.4140 -4.1795 -4.1560 -2.6971 -2.6765
-2.1361 -2.1198 -1.6639 -1.4717 -1.0830 -0.9637 -0.8983 -0.6301
-0.2570 -0.1875 0.0858 0.2864 2.6660 2.9884 3.6535 4.0508
4.1043 4.4927
k =-0.5000 0.0000 0.0000 ( 3048 PWs) bands (ev):
-9.9833 -9.8421 -9.7694 -9.5294 -9.4809 -8.9362 -8.9032 -4.6782
-4.6584 -4.2312 -4.1566 -4.0609 -4.0388 -3.9644 -2.4874 -2.3859
-2.1218 -1.9130 -1.7433 -1.5797 -1.4936 -1.2241 -1.1396 -0.7653
-0.6426 -0.5193 -0.0790 0.1760 1.4929 1.9617 2.5609 2.9734
3.2145 3.2557
k =-0.5000 0.1768 0.0000 ( 3052 PWs) bands (ev):
-9.9347 -9.7980 -9.7260 -9.5000 -9.4552 -8.9179 -8.8864 -4.7463
-4.6880 -4.6147 -4.4758 -4.3895 -4.3638 -4.2756 -2.2427 -2.1916
-2.1616 -2.0093 -1.6433 -1.6114 -1.3287 -1.3212 -1.1075 -0.6410
-0.5610 -0.4012 0.0312 0.2300 2.2346 2.2595 3.1983 3.2576
3.6114 3.6233
k =-0.5000-0.3536 0.0000 ( 3076 PWs) bands (ev):
-9.8896 -9.7575 -9.6805 -9.4688 -9.4277 -8.9009 -8.8729 -5.1769
-4.9870 -4.9377 -4.5653 -4.4131 -4.3650 -4.2325 -2.5985 -2.5939
-2.1192 -2.0246 -1.7820 -1.6335 -1.2817 -0.9929 -0.7768 -0.5163
-0.4464 -0.2638 0.1473 0.2909 2.5264 2.9579 3.6032 4.0715
4.1922 4.5703
the Fermi energy is 1.0822 ev
Writing output data file AlAs110.save
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 25.96s CPU 26.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 25.96s CPU 26.03s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 21 calls)
cegterg : 24.26s CPU 24.31s WALL ( 53 calls)
Called by sum_band:
Called by *egterg:
h_psi : 10.41s CPU 10.47s WALL ( 943 calls)
g_psi : 0.06s CPU 0.06s WALL ( 869 calls)
cdiaghg : 4.12s CPU 4.14s WALL ( 890 calls)
Called by h_psi:
h_psi:pot : 10.36s CPU 10.40s WALL ( 943 calls)
h_psi:calbec : 1.93s CPU 2.00s WALL ( 943 calls)
vloc_psi : 6.69s CPU 6.71s WALL ( 943 calls)
add_vuspsi : 1.74s CPU 1.69s WALL ( 943 calls)
General routines
calbec : 1.93s CPU 2.00s WALL ( 943 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 6.17s CPU 6.19s WALL ( 24568 calls)
davcio : 0.01s CPU 0.01s WALL ( 21 calls)
Parallel routines
fft_scatter : 0.60s CPU 0.72s WALL ( 24571 calls)
PWSCF : 26.18s CPU 26.26s WALL
This run was terminated on: 15:35:50 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink