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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10936 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2014-05-07 13:18:40 +00:00
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Program PWSCF v.5.1rc1 (svn rev. 10922M) starts on 7May2014 at 10:52:43
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 xml input from standard input
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/giannozz/trunk/espresso/tempdir/Fe.save/
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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 328 199 64 5380 2508 478
Max 329 200 65 5381 2509 481
Sum 657 399 129 10761 5017 959
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
bravais-lattice index = 3
lattice parameter (alat) = 5.4200 a.u.
unit-cell volume = 79.6100 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0)
Noncollinear calculation with spin-orbit
celldm(1)= 5.420000 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/giannozz/trunk/espresso/pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: 4bc26ffed05d8be640ae93069a5dfa17
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 81 Methfessel-Paxton smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0123457
k( 2) = ( 0.9750000 0.0000000 0.0000000), wk = 0.0123457
k( 3) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0123457
k( 4) = ( 0.9250000 0.0000000 0.0000000), wk = 0.0123457
k( 5) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0123457
k( 6) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0123457
k( 7) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0123457
k( 8) = ( 0.8250000 0.0000000 0.0000000), wk = 0.0123457
k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0123457
k( 10) = ( 0.7750000 0.0000000 0.0000000), wk = 0.0123457
k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0123457
k( 12) = ( 0.7250000 0.0000000 0.0000000), wk = 0.0123457
k( 13) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0123457
k( 14) = ( 0.6750000 0.0000000 0.0000000), wk = 0.0123457
k( 15) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0123457
k( 16) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0123457
k( 17) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0123457
k( 18) = ( 0.5750000 0.0000000 0.0000000), wk = 0.0123457
k( 19) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0123457
k( 20) = ( 0.5250000 0.0000000 0.0000000), wk = 0.0123457
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0123457
k( 22) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0123457
k( 23) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0123457
k( 24) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0123457
k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0123457
k( 26) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0123457
k( 27) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0123457
k( 28) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0123457
k( 29) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0123457
k( 30) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0123457
k( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0123457
k( 32) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0123457
k( 33) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0123457
k( 34) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0123457
k( 35) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0123457
k( 36) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0123457
k( 37) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0123457
k( 38) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0123457
k( 39) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0123457
k( 40) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0123457
k( 41) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
k( 42) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0123457
k( 43) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0123457
k( 44) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0123457
k( 45) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0123457
k( 46) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0123457
k( 47) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0123457
k( 48) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0123457
k( 49) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0123457
k( 50) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0123457
k( 51) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0123457
k( 52) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0123457
k( 53) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0123457
k( 54) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0123457
k( 55) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0123457
k( 56) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0123457
k( 57) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0123457
k( 58) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0123457
k( 59) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0123457
k( 60) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0123457
k( 61) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0123457
k( 62) = ( 0.0000000 0.0000000 0.5250000), wk = 0.0123457
k( 63) = ( 0.0000000 0.0000000 0.5500000), wk = 0.0123457
k( 64) = ( 0.0000000 0.0000000 0.5750000), wk = 0.0123457
k( 65) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0123457
k( 66) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0123457
k( 67) = ( 0.0000000 0.0000000 0.6500000), wk = 0.0123457
k( 68) = ( 0.0000000 0.0000000 0.6750000), wk = 0.0123457
k( 69) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0123457
k( 70) = ( 0.0000000 0.0000000 0.7250000), wk = 0.0123457
k( 71) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0123457
k( 72) = ( 0.0000000 0.0000000 0.7750000), wk = 0.0123457
k( 73) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0123457
k( 74) = ( 0.0000000 0.0000000 0.8250000), wk = 0.0123457
k( 75) = ( 0.0000000 0.0000000 0.8500000), wk = 0.0123457
k( 76) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0123457
k( 77) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0123457
k( 78) = ( 0.0000000 0.0000000 0.9250000), wk = 0.0123457
k( 79) = ( 0.0000000 0.0000000 0.9500000), wk = 0.0123457
k( 80) = ( 0.0000000 0.0000000 0.9750000), wk = 0.0123457
k( 81) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0123457
Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 656, 24)
NL pseudopotentials 0.17 Mb ( 328, 34)
Each V/rho on FFT grid 0.21 Mb ( 13500)
Each G-vector array 0.04 Mb ( 5380)
G-vector shells 0.00 Mb ( 138)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.96 Mb ( 656, 96)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.02 Mb ( 34, 2, 24)
Check: negative/imaginary core charge= -0.000051 0.000000
The potential is recalculated from file :
/home/giannozz/trunk/espresso/tempdir/Fe.save/charge-density.dat
Starting wfc are 26 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 6.25E-13, avg # of iterations = 24.4
total cpu time spent up to now is 48.8 secs
End of band structure calculation
k = 1.0000 0.0000 0.0000 ( 610 PWs) bands (ev):
-70.5307 -67.7221 -37.4090 -36.9573 -36.2345 -34.3026 -33.8574 -33.5037
12.7726 12.7727 14.6332 14.6341 17.4987 17.5326 17.5679 19.7060
19.7429 19.7772 26.9567 27.0178 27.1686 27.3048 27.3645 27.4093
k = 0.9750 0.0000 0.0000 ( 610 PWs) bands (ev):
-70.5309 -67.7223 -37.4086 -36.9573 -36.2341 -34.3022 -33.8574 -33.5032
12.7780 12.7781 14.6375 14.6405 17.4881 17.5289 17.5573 19.6915
19.7387 19.7627 26.9374 26.9682 27.1926 27.2947 27.3102 27.4372
k = 0.9500 0.0000 0.0000 ( 630 PWs) bands (ev):
-70.5319 -67.7231 -37.4078 -36.9577 -36.2331 -34.3012 -33.8578 -33.5021
12.7939 12.7945 14.6501 14.6597 17.4563 17.5178 17.5256 19.6485
19.7199 19.7261 26.6723 26.9266 27.1736 27.2641 27.3701 27.5201
k = 0.9250 0.0000 0.0000 ( 634 PWs) bands (ev):
-70.5327 -67.7240 -37.4059 -36.9572 -36.2310 -34.2991 -33.8574 -33.4997
12.8203 12.8214 14.6705 14.6916 17.4048 17.4742 17.4995 19.5794
19.6511 19.7052 26.2544 26.6314 27.2315 27.3819 27.4965 27.6559
k = 0.9000 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.5340 -67.7253 -37.4034 -36.9565 -36.2282 -34.2963 -33.8569 -33.4966
12.8571 12.8580 14.6974 14.7361 17.3354 17.4049 17.4739 19.4874
19.5593 19.6761 25.7385 26.2021 27.3822 27.5441 27.6783 27.8412
k = 0.8750 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.5354 -67.7268 -37.3999 -36.9556 -36.2243 -34.2925 -33.8560 -33.4922
12.9033 12.9041 14.7291 14.7930 17.2503 17.3198 17.4414 19.3762
19.4483 19.6392 25.1639 25.7101 27.5826 27.7483 27.9078 28.0722
k = 0.8500 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.5371 -67.7286 -37.3957 -36.9543 -36.2196 -34.2878 -33.8549 -33.4870
12.9560 12.9611 14.7634 14.8620 17.1521 17.2217 17.4020 19.2500
19.3222 19.5945 24.5565 25.1845 27.8246 27.9918 28.1798 28.3446
k = 0.8250 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.5389 -67.7307 -37.3907 -36.9526 -36.2141 -34.2823 -33.8533 -33.4808
13.0145 13.0277 14.7976 14.9429 17.0436 17.1132 17.3562 19.1127
19.1851 19.5425 23.9332 24.6444 28.1039 28.2715 28.4894 28.6541
k = 0.8000 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.5412 -67.7332 -37.3851 -36.9506 -36.2080 -34.2761 -33.8514 -33.4739
13.0767 13.1036 14.8282 15.0352 16.9273 16.9969 17.3042 18.9682
19.0405 19.4835 23.3059 24.1036 28.4171 28.5847 28.8325 28.9968
k = 0.7750 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.5437 -67.7359 -37.3789 -36.9481 -36.2011 -34.2692 -33.8490 -33.4662
13.1403 13.1884 14.8513 15.1386 16.8058 16.8753 17.2463 18.8196
18.8918 19.4178 22.6829 23.5728 28.7612 28.9285 29.2053 29.3691
k = 0.7500 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.5465 -67.7390 -37.3721 -36.9452 -36.1936 -34.2616 -33.8460 -33.4579
13.2026 13.2816 14.8624 15.2525 16.6815 16.7509 17.1830 18.6698
18.7418 19.3460 22.0706 23.0607 29.1335 29.3003 29.6046 29.7677
k = 0.7250 0.0000 0.0000 ( 630 PWs) bands (ev):
-70.5493 -67.7422 -37.3646 -36.9416 -36.1853 -34.2532 -33.8423 -33.4486
13.2603 13.3827 14.8564 15.3764 16.5563 16.6257 17.1146 18.5213
18.5931 19.2686 21.4744 22.5748 29.5314 29.6975 30.0275 30.1898
k = 0.7000 0.0000 0.0000 ( 622 PWs) bands (ev):
-70.5524 -67.7456 -37.3567 -36.9371 -36.1766 -34.2443 -33.8375 -33.4389
13.3099 13.4912 14.8281 15.5096 16.4321 16.5015 17.0416 18.3760
18.4475 19.1861 20.8992 22.1217 29.9527 30.1180 30.4714 30.6329
k = 0.6750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5559 -67.7495 -37.3484 -36.9324 -36.1675 -34.2350 -33.8325 -33.4288
13.3473 13.6065 14.7721 15.6513 16.3105 16.3801 16.9646 18.2355
18.3067 19.0989 20.3494 21.7070 30.3953 30.5596 30.9342 31.0947
k = 0.6500 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5596 -67.7536 -37.3397 -36.9270 -36.1580 -34.2252 -33.8266 -33.4181
13.3679 13.7277 14.6839 15.8004 16.1927 16.2631 16.8839 18.1011
18.1722 19.0078 19.8297 21.3353 30.8574 31.0205 31.4139 31.5732
k = 0.6250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5636 -67.7579 -37.3307 -36.9210 -36.1481 -34.2151 -33.8200 -33.4071
13.3668 13.8543 14.5601 15.9536 16.0799 16.1542 16.8002 17.9738
18.0448 18.9133 19.3449 21.0094 31.3373 31.4991 31.9088 32.0667
k = 0.6000 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5677 -67.7624 -37.3214 -36.9141 -36.1379 -34.2045 -33.8123 -33.3958
13.3390 13.9855 14.3992 15.9730 16.0251 16.1391 16.7140 17.8541
17.9255 18.8160 18.8996 20.7302 31.8333 31.9936 32.4173 32.5735
k = 0.5750 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5720 -67.7671 -37.3118 -36.9065 -36.1276 -34.1937 -33.8038 -33.3842
13.2798 14.1204 14.2019 15.8727 15.9347 16.2979 16.6259 17.7424
17.8149 18.4985 18.7166 20.4961 32.3441 32.5026 32.9377 33.0921
k = 0.5500 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.5760 -67.7717 -37.3018 -36.8977 -36.1168 -34.1824 -33.7940 -33.3723
13.1854 13.9711 14.2582 15.7795 15.8427 16.4698 16.5364 17.6383
17.7134 18.1458 18.6158 20.3037 32.8682 33.0247 33.4688 33.6210
k = 0.5250 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.5806 -67.7768 -37.2920 -36.8888 -36.1062 -34.1712 -33.7839 -33.3604
13.0536 13.7116 14.3981 15.6936 15.7570 16.4461 16.6459 17.5395
17.6210 17.8456 18.5141 20.1476 33.4045 33.5587 34.0092 34.1578
k = 0.5000 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.5852 -67.7818 -37.2821 -36.8790 -36.0955 -34.1599 -33.7727 -33.3485
12.8851 13.4292 14.5391 15.6154 15.6785 16.3555 16.8246 17.4369
17.5381 17.6067 18.4123 20.0218 33.9515 34.1030 34.5572 34.5588
k = 0.4750 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.5898 -67.7868 -37.2723 -36.8686 -36.0849 -34.1485 -33.7608 -33.3367
12.6827 13.1301 14.6802 15.5449 15.6077 16.2654 17.0044 17.3038
17.4524 17.4645 18.3111 19.9201 34.5079 34.6564 34.7976 35.1115
k = 0.4500 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.5944 -67.7919 -37.2625 -36.8577 -36.0745 -34.1373 -33.7482 -33.3251
12.4520 12.8204 14.8206 15.4820 15.5444 16.1761 17.1533 17.1840
17.3647 17.4000 18.2111 19.8367 35.0543 35.0725 35.2171 35.5713
k = 0.4250 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.5989 -67.7970 -37.2527 -36.8462 -36.0641 -34.1260 -33.7349 -33.3135
12.1996 12.5058 14.9592 15.4266 15.4886 16.0885 17.0206 17.3017
17.3444 17.3619 18.1132 19.7667 35.3308 35.6436 35.7732 35.8120
k = 0.4000 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.6035 -67.8020 -37.2433 -36.8344 -36.0540 -34.1151 -33.7212 -33.3023
11.9329 12.1912 15.0950 15.3785 15.4400 16.0031 16.9107 17.2515
17.2973 17.5361 18.0189 19.7060 35.6278 36.0485 36.2195 36.3577
k = 0.3750 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.6081 -67.8070 -37.2341 -36.8224 -36.0442 -34.1044 -33.7071 -33.2914
11.6585 11.8808 15.2269 15.3372 15.3983 15.9205 16.8205 17.2108
17.2583 17.7012 17.9327 19.6516 35.9460 36.3194 36.7983 36.9307
k = 0.3500 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.6125 -67.8119 -37.2252 -36.8102 -36.0348 -34.0941 -33.6928 -33.2810
11.3829 11.5783 15.3024 15.3535 15.3631 15.8420 16.7456 17.1783
17.2267 17.7934 17.9179 19.6015 36.2861 36.6116 37.3773 37.5033
k = 0.3250 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.6168 -67.8166 -37.2167 -36.7980 -36.0258 -34.0841 -33.6785 -33.2710
11.1112 11.2868 15.2737 15.3340 15.4719 15.7699 16.6825 17.1530
17.2020 17.7313 18.0552 19.5540 36.6482 36.9257 37.9533 38.0719
k = 0.3000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6211 -67.8212 -37.2087 -36.7861 -36.0175 -34.0748 -33.6645 -33.2616
10.8476 11.0089 15.2504 15.3104 15.5695 15.7165 16.6283 17.1339
17.1834 17.6532 18.2056 19.5085 37.0326 37.2623 38.5220 38.6319
k = 0.2750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6250 -67.8256 -37.2011 -36.7743 -36.0094 -34.0658 -33.6506 -33.2527
10.5959 10.7467 15.2321 15.2918 15.5843 15.7436 16.5809 17.1204
17.1703 17.5774 18.3504 19.4646 37.4393 37.6212 39.0777 39.1773
k = 0.2500 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.6289 -67.8298 -37.1940 -36.7632 -36.0020 -34.0575 -33.6374 -33.2445
10.3589 10.5021 15.2180 15.2776 15.5354 15.8316 16.5389 17.1116
17.1619 17.5060 18.4866 19.4223 37.8676 38.0022 39.6127 39.7003
k = 0.2250 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6322 -67.8334 -37.1872 -36.7523 -35.9949 -34.0495 -33.6244 -33.2366
10.1389 10.2767 15.2078 15.2671 15.4804 15.9227 16.5014 17.1068
17.1574 17.4400 18.6129 19.3819 38.3167 38.4042 40.1169 40.1908
k = 0.2000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6353 -67.8369 -37.1812 -36.7421 -35.9886 -34.0424 -33.6124 -33.2296
9.9379 10.0718 15.2006 15.2598 15.4283 16.0078 16.4679 17.1050
17.1560 17.3798 18.7283 19.3437 38.7847 38.8252 40.5775 40.6364
k = 0.1750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6382 -67.8400 -37.1758 -36.7328 -35.9830 -34.0360 -33.6013 -33.2234
9.7574 9.8886 15.1960 15.2550 15.3808 16.0847 16.4381 17.1057
17.1570 17.3259 18.8319 19.3084 39.2622 39.2689 40.9804 41.0239
k = 0.1500 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.6409 -67.8430 -37.1713 -36.7245 -35.9783 -34.0306 -33.5915 -33.2181
9.5986 9.7280 15.1933 15.2522 15.3389 16.1525 16.4119 17.1079
17.1595 17.2785 18.9230 19.2763 39.7100 39.7646 41.2695 41.2908
k = 0.1250 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.6431 -67.8454 -37.1672 -36.7173 -35.9741 -34.0257 -33.5828 -33.2134
9.4628 9.5908 15.1920 15.2509 15.3028 16.2106 16.3894 17.1111
17.1630 17.2380 19.0011 19.2482 40.1605 40.2644 41.4360 41.4486
k = 0.1000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6447 -67.8472 -37.1638 -36.7107 -35.9706 -34.0216 -33.5752 -33.2095
9.3505 9.4777 15.1917 15.2505 15.2730 16.2587 16.3708 17.1147
17.1668 17.2046 19.0656 19.2244 40.6007 40.7556 41.5470 41.5539
k = 0.0750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.6461 -67.8488 -37.1612 -36.7059 -35.9678 -34.0185 -33.5694 -33.2065
9.2626 9.3891 15.1919 15.2496 15.2506 16.2964 16.3560 17.1180
17.1703 17.1784 19.1162 19.2054 41.0097 41.2173 41.6159 41.6191
k = 0.0500 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.6472 -67.8500 -37.1593 -36.7026 -35.9659 -34.0163 -33.5654 -33.2043
9.1995 9.3256 15.1923 15.2328 15.2510 16.3234 16.3454 17.1207
17.1595 17.1731 19.1526 19.1916 41.3555 41.6143 41.6551 41.6564
k = 0.0250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.6478 -67.8507 -37.1582 -36.7005 -35.9647 -34.0149 -33.5628 -33.2030
9.1614 9.2874 15.1926 15.2227 15.2513 16.3389 16.3397 17.1225
17.1482 17.1750 19.1744 19.1831 41.5941 41.6746 41.6749 41.8942
k = 0.0000 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.6481 -67.8509 -37.1578 -36.6998 -35.9643 -34.0145 -33.5620 -33.2026
9.1487 9.2747 15.1927 15.2193 15.2514 16.3368 16.3452 17.1231
17.1444 17.1756 19.1803 19.1818 41.6804 41.6804 41.6804 41.9970
k = 0.0000 0.0000 0.0250 ( 627 PWs) bands (ev):
-70.6478 -67.8507 -37.1583 -36.7001 -35.9649 -34.0151 -33.5624 -33.2032
9.1614 9.2874 15.1943 15.2192 15.2531 16.3324 16.3463 17.1245
17.1438 17.1773 19.1733 19.1843 41.5941 41.6747 41.6748 41.8941
k = 0.0000 0.0000 0.0500 ( 627 PWs) bands (ev):
-70.6472 -67.8500 -37.1599 -36.7013 -35.9667 -34.0169 -33.5637 -33.2052
9.1995 9.3256 15.1985 15.2189 15.2588 16.3168 16.3521 17.1279
17.1420 17.1833 19.1514 19.1926 41.3555 41.6142 41.6557 41.6558
k = 0.0000 0.0000 0.0750 ( 623 PWs) bands (ev):
-70.6461 -67.8488 -37.1624 -36.7032 -35.9694 -34.0198 -33.5659 -33.2084
9.2626 9.3891 15.2037 15.2185 15.2702 16.2900 16.3626 17.1307
17.1392 17.1963 19.1151 19.2065 41.0097 41.2171 41.6175 41.6175
k = 0.0000 0.0000 0.1000 ( 623 PWs) bands (ev):
-70.6447 -67.8472 -37.1661 -36.7059 -35.9735 -34.0240 -33.5689 -33.2129
9.3505 9.4777 15.2084 15.2184 15.2890 16.2525 16.3773 17.1316
17.1358 17.2181 19.0644 19.2255 40.6006 40.7554 41.5504 41.5504
k = 0.0000 0.0000 0.1250 ( 631 PWs) bands (ev):
-70.6431 -67.8454 -37.1710 -36.7094 -35.9788 -34.0296 -33.5729 -33.2189
9.4628 9.5908 15.2123 15.2187 15.3156 16.2044 16.3960 17.1306
17.1320 17.2486 18.9998 19.2492 40.1604 40.2642 41.4419 41.4420
k = 0.0000 0.0000 0.1500 ( 631 PWs) bands (ev):
-70.6409 -67.8430 -37.1766 -36.7136 -35.9848 -34.0360 -33.5776 -33.2257
9.5986 9.7280 15.2159 15.2200 15.3497 16.1461 16.4186 17.1286
17.1289 17.2873 18.9217 19.2773 39.7099 39.7645 41.2771 41.2774
k = 0.0000 0.0000 0.1750 ( 623 PWs) bands (ev):
-70.6382 -67.8400 -37.1829 -36.7182 -35.9917 -34.0432 -33.5828 -33.2334
9.7574 9.8886 15.2203 15.2227 15.3908 16.0779 16.4449 17.1261
17.1276 17.3335 18.8305 19.3094 39.2621 39.2687 40.9958 40.9963
k = 0.0000 0.0000 0.2000 ( 623 PWs) bands (ev):
-70.6353 -67.8369 -37.1901 -36.7237 -35.9996 -34.0516 -33.5891 -33.2423
9.9379 10.0719 15.2260 15.2274 15.4383 16.0001 16.4748 17.1252
17.1275 17.3866 18.7267 19.3447 38.7845 38.8251 40.6023 40.6027
k = 0.0000 0.0000 0.2250 ( 623 PWs) bands (ev):
-70.6322 -67.8334 -37.1981 -36.7299 -36.0082 -34.0607 -33.5960 -33.2520
10.1389 10.2768 15.2340 15.2345 15.4918 15.9133 16.5085 17.1266
17.1295 17.4464 18.6110 19.3829 38.3165 38.4040 40.1490 40.1495
k = 0.0000 0.0000 0.2500 ( 631 PWs) bands (ev):
-70.6289 -67.8298 -37.2068 -36.7368 -36.0177 -34.0708 -33.6039 -33.2625
10.3589 10.5022 15.2446 15.2448 15.5509 15.8178 16.5463 17.1310
17.1345 17.5124 18.4843 19.4233 37.8674 38.0021 39.6511 39.6517
k = 0.0000 0.0000 0.2750 ( 623 PWs) bands (ev):
-70.6250 -67.8256 -37.2158 -36.7441 -36.0273 -34.0812 -33.6121 -33.2734
10.5959 10.7467 15.2585 15.2594 15.6152 15.7145 16.5885 17.1394
17.1433 17.5841 18.3473 19.4656 37.4391 37.6211 39.1215 39.1221
k = 0.0000 0.0000 0.3000 ( 623 PWs) bands (ev):
-70.6211 -67.8212 -37.2254 -36.7519 -36.0377 -34.0923 -33.6210 -33.2850
10.8476 11.0089 15.2762 15.2781 15.6042 15.6841 16.6362 17.1523
17.1568 17.6612 18.2011 19.5095 37.0325 37.2621 38.5704 38.5710
k = 0.0000 0.0000 0.3250 ( 615 PWs) bands (ev):
-70.6168 -67.8166 -37.2352 -36.7600 -36.0482 -34.1036 -33.6303 -33.2968
11.1112 11.2869 15.2978 15.3018 15.4884 15.7575 16.6908 17.1707
17.1757 17.7432 18.0467 19.5549 36.6480 36.9256 38.0055 38.0061
k = 0.0000 0.0000 0.3500 ( 615 PWs) bands (ev):
-70.6125 -67.8119 -37.2455 -36.7688 -36.0592 -34.1154 -33.6402 -33.3091
11.3829 11.5784 15.3133 15.3309 15.3782 15.8346 16.7544 17.1950
17.2008 17.8296 17.8852 19.6024 36.2859 36.6114 37.4327 37.4333
k = 0.0000 0.0000 0.3750 ( 615 PWs) bands (ev):
-70.6081 -67.8070 -37.2559 -36.7779 -36.0704 -34.1274 -33.6505 -33.3216
11.6585 11.8809 15.2253 15.3660 15.3724 15.9152 16.8300 17.2261
17.2328 17.7178 17.9200 19.6525 35.9458 36.3193 36.8565 36.8571
k = 0.0000 0.0000 0.4000 ( 615 PWs) bands (ev):
-70.6035 -67.8020 -37.2664 -36.7873 -36.0817 -34.1395 -33.6613 -33.3341
11.9328 12.1913 15.0954 15.4075 15.4107 15.9987 16.9214 17.2639
17.2726 17.5461 18.0137 19.7069 35.6275 36.0485 36.2801 36.2809
k = 0.0000 0.0000 0.4250 ( 615 PWs) bands (ev):
-70.5989 -67.7970 -37.2769 -36.7970 -36.0929 -34.1516 -33.6723 -33.3467
12.1996 12.5059 14.9598 15.4560 15.4582 16.0845 17.0332 17.3033
17.3211 17.3774 18.1103 19.7675 35.3304 35.7050 35.7062 35.8006
k = 0.0000 0.0000 0.4500 ( 619 PWs) bands (ev):
-70.5944 -67.7919 -37.2874 -36.8070 -36.1042 -34.1637 -33.6837 -33.3592
12.4520 12.8206 14.8211 15.5116 15.5135 16.1720 17.1703 17.1859
17.3717 17.3800 18.2092 19.8376 35.0530 35.1365 35.1377 35.5691
k = 0.0000 0.0000 0.4750 ( 619 PWs) bands (ev):
-70.5898 -67.7868 -37.2977 -36.8170 -36.1152 -34.1754 -33.6952 -33.3715
12.6827 13.1302 14.6807 15.5747 15.5765 16.2605 17.0087 17.3324
17.4339 17.4562 18.3097 19.9210 34.5728 34.5735 34.7981 35.1915
k = 0.0000 0.0000 0.5000 ( 619 PWs) bands (ev):
-70.5852 -67.7818 -37.3077 -36.8271 -36.1259 -34.1869 -33.7068 -33.3834
12.8850 13.4294 14.5395 15.6454 15.6473 16.3486 16.8313 17.4788
17.5066 17.5973 18.4113 20.0226 34.0178 34.0182 34.5587 34.6400
k = 0.0000 0.0000 0.5250 ( 619 PWs) bands (ev):
-70.5806 -67.7768 -37.3174 -36.8372 -36.1364 -34.1980 -33.7184 -33.3951
13.0536 13.7118 14.3984 15.7237 15.7258 16.4313 16.6606 17.5781
17.5890 17.8398 18.5133 20.1484 33.4718 33.4722 34.0931 34.0938
k = 0.0000 0.0000 0.5500 ( 615 PWs) bands (ev):
-70.5760 -67.7717 -37.3266 -36.8473 -36.1463 -34.2086 -33.7300 -33.4061
13.1853 13.9714 14.2585 15.8095 15.8120 16.4374 16.5684 17.6744
17.6809 18.1427 18.6152 20.3044 32.9364 32.9367 33.5548 33.5550
k = 0.0000 0.0000 0.5750 ( 627 PWs) bands (ev):
-70.5720 -67.7671 -37.3358 -36.8575 -36.1563 -34.2191 -33.7417 -33.4171
13.2797 14.1206 14.2022 15.9020 15.9055 16.2872 16.6355 17.7774
17.7820 18.4967 18.7161 20.4968 32.4129 32.4132 33.0251 33.0253
k = 0.0000 0.0000 0.6000 ( 627 PWs) bands (ev):
-70.5677 -67.7624 -37.3443 -36.8673 -36.1654 -34.2287 -33.7530 -33.4273
13.3390 13.9857 14.3996 15.9980 16.0061 16.1265 16.7198 17.8886
17.8923 18.8156 18.8985 20.7308 31.9027 31.9029 32.5060 32.5061
k = 0.0000 0.0000 0.6250 ( 627 PWs) bands (ev):
-70.5636 -67.7579 -37.3523 -36.8769 -36.1740 -34.2379 -33.7640 -33.4369
13.3667 13.8545 14.5605 15.9525 16.1132 16.1169 16.8046 18.0081
18.0112 18.9130 19.3441 21.0100 31.4070 31.4072 31.9988 31.9989
k = 0.0000 0.0000 0.6500 ( 623 PWs) bands (ev):
-70.5596 -67.7536 -37.3597 -36.8861 -36.1820 -34.2463 -33.7747 -33.4458
13.3678 13.7278 14.6844 15.7990 16.2262 16.2266 16.8876 18.1354
18.1383 19.0076 19.8292 21.3358 30.9273 30.9276 31.5051 31.5051
k = 0.0000 0.0000 0.6750 ( 623 PWs) bands (ev):
-70.5559 -67.7495 -37.3666 -36.8951 -36.1895 -34.2542 -33.7850 -33.4542
13.3472 13.6065 14.7727 15.6500 16.3437 16.3441 16.9680 18.2698
18.2726 19.0989 20.3490 21.7075 30.4653 30.4656 31.0265 31.0265
k = 0.0000 0.0000 0.7000 ( 622 PWs) bands (ev):
-70.5524 -67.7456 -37.3730 -36.9036 -36.1964 -34.2615 -33.7949 -33.4618
13.3099 13.4913 14.8288 15.5084 16.4650 16.4658 17.0449 18.4104
18.4131 19.1861 20.8989 22.1221 30.0226 30.0228 30.5648 30.5648
k = 0.0000 0.0000 0.7250 ( 630 PWs) bands (ev):
-70.5493 -67.7422 -37.3792 -36.9117 -36.2030 -34.2684 -33.8043 -33.4691
13.2603 13.3828 14.8571 15.3753 16.5889 16.5901 17.1178 18.5557
18.5585 19.2689 21.4742 22.5752 29.6010 29.6013 30.1219 30.1220
k = 0.0000 0.0000 0.7500 ( 638 PWs) bands (ev):
-70.5465 -67.7390 -37.3847 -36.9194 -36.2089 -34.2747 -33.8132 -33.4755
13.2025 13.2816 14.8631 15.2515 16.7138 16.7153 17.1863 18.7041
18.7071 19.3465 22.0704 23.0611 29.2026 29.2029 29.7002 29.7003
k = 0.0000 0.0000 0.7750 ( 638 PWs) bands (ev):
-70.5437 -67.7359 -37.3895 -36.9264 -36.2140 -34.2802 -33.8213 -33.4812
13.1403 13.1884 14.8521 15.1376 16.8379 16.8397 17.2499 18.8537
18.8570 19.4185 22.6827 23.5732 28.8296 28.8300 29.3022 29.3023
k = 0.0000 0.0000 0.8000 ( 638 PWs) bands (ev):
-70.5412 -67.7332 -37.3937 -36.9328 -36.2185 -34.2850 -33.8287 -33.4862
13.0767 13.1035 14.8289 15.0343 16.9589 16.9613 17.3082 19.0020
19.0056 19.4845 23.3057 24.1040 28.4846 28.4850 28.9306 28.9308
k = 0.0000 0.0000 0.8250 ( 638 PWs) bands (ev):
-70.5389 -67.7307 -37.3975 -36.9385 -36.2225 -34.2893 -33.8354 -33.4906
13.0145 13.0276 14.7983 14.9420 17.0744 17.0776 17.3610 19.1460
19.1502 19.5441 23.9330 24.6448 28.1701 28.1706 28.5889 28.5891
k = 0.0000 0.0000 0.8500 ( 642 PWs) bands (ev):
-70.5371 -67.7286 -37.4008 -36.9436 -36.2260 -34.2931 -33.8413 -33.4944
12.9561 12.9610 14.7642 14.8612 17.1818 17.1862 17.4079 19.2824
19.2874 19.5970 24.5562 25.1850 27.8891 27.8899 28.2807 28.2808
k = 0.0000 0.0000 0.8750 ( 642 PWs) bands (ev):
-70.5354 -67.7268 -37.4036 -36.9480 -36.2289 -34.2962 -33.8464 -33.4975
12.9033 12.9041 14.7298 14.7922 17.2781 17.2843 17.4491 19.4071
19.4135 19.6430 25.1635 25.7108 27.6448 27.6459 28.0100 28.0100
k = 0.0000 0.0000 0.9000 ( 642 PWs) bands (ev):
-70.5340 -67.7253 -37.4058 -36.9516 -36.2312 -34.2988 -33.8506 -33.5000
12.8571 12.8580 14.6981 14.7353 17.3600 17.3694 17.4847 19.5157
19.5246 19.6824 25.7378 26.2035 27.4405 27.4426 27.7810 27.7810
k = 0.0000 0.0000 0.9250 ( 634 PWs) bands (ev):
-70.5327 -67.7240 -37.4074 -36.9541 -36.2328 -34.3006 -33.8536 -33.5018
12.8202 12.8214 14.6712 14.6909 17.4241 17.4388 17.5156 19.6030
19.6166 19.7162 26.2528 26.6355 27.2806 27.2863 27.5979 27.5985
k = 0.0000 0.0000 0.9500 ( 630 PWs) bands (ev):
-70.5319 -67.7231 -37.4085 -36.9560 -36.2340 -34.3020 -33.8559 -33.5031
12.7938 12.7946 14.6508 14.6590 17.4676 17.4902 17.5419 19.6637
19.6855 19.7453 26.6664 26.9517 27.1733 27.2023 27.4653 27.4678
k = 0.0000 0.0000 0.9750 ( 610 PWs) bands (ev):
-70.5309 -67.7223 -37.4088 -36.9569 -36.2343 -34.3023 -33.8570 -33.5035
12.7780 12.7782 14.6381 14.6399 17.4914 17.5220 17.5609 19.6963
19.7284 19.7682 26.9076 27.0269 27.1436 27.2717 27.3876 27.4028
k = 0.0000 0.0000 1.0000 ( 610 PWs) bands (ev):
-70.5307 -67.7221 -37.4090 -36.9573 -36.2345 -34.3026 -33.8574 -33.5037
12.7726 12.7727 14.6332 14.6341 17.4987 17.5326 17.5679 19.7060
19.7429 19.7772 26.9567 27.0178 27.1686 27.3048 27.3645 27.4093
Writing output data file Fe.save
init_run : 0.96s CPU 0.97s WALL ( 1 calls)
electrons : 42.65s CPU 46.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 42.64s CPU 46.90s WALL ( 1 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 1 calls)
newd : 0.15s CPU 0.15s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.03s WALL ( 81 calls)
cegterg : 40.33s CPU 44.28s WALL ( 123 calls)
Called by *egterg:
h_psi : 25.09s CPU 27.82s WALL ( 2179 calls)
s_psi : 1.14s CPU 1.20s WALL ( 2179 calls)
g_psi : 0.71s CPU 0.73s WALL ( 1975 calls)
cdiaghg : 6.10s CPU 6.65s WALL ( 2056 calls)
Called by h_psi:
add_vuspsi : 1.02s CPU 1.05s WALL ( 2179 calls)
General routines
calbec : 1.06s CPU 1.16s WALL ( 2179 calls)
fft : 0.02s CPU 0.02s WALL ( 31 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 19.55s CPU 21.79s WALL ( 121520 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.01s CPU 0.02s WALL ( 81 calls)
Parallel routines
fft_scatter : 4.83s CPU 5.61s WALL ( 121555 calls)
PWSCF : 44.67s CPU 49.01s WALL
This run was terminated on: 10:53:32 7May2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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PW/examples/example12/results_xml/Fe.band_pbe.xml
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@ -1,137 +0,0 @@
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="bands" prefix="Fe">
<cell type="qecell">
<qecell ibrav="3" alat="5.42">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Fe">
<property name="mass">
<real>0.0</real>
</property>
<property name="pseudofile">
<string>Fe.rel-pbe-kjpaw.UPF</string>
</property>
<property name="starting_magnetization">
<real>0.5</real>
</property>
<property name="hubbard_u">
<real>2.2</real>
</property>
<property name="hubbard_j0">
<real>1.75</real>
</property>
<property name="angle1">
<real>90.0</real>
</property>
<property name="angle2">
<real>0.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="1" >
<atom name="Fe">
<position>
<real rank="1" n1="3">
0.0000000 0.00000000 0.0
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
/home/giannozz/trunk/espresso/pseudo/
</string>
</parameter>
<parameter name="outdir">
<string>
/home/giannozz/trunk/espresso/tempdir/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
60.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
400.0
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0d-10
</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
smearing
</string>
</parameter>
<parameter name="smearing">
<string>
mp
</string>
</parameter>
<parameter name="degauss">
<real>
0.04
</real>
</parameter>
<parameter name="noncolin">
<logical>
true
</logical>
</parameter>
<parameter name="lspinorb">
<logical>
true
</logical>
</parameter>
<parameter name="lda_plus_u_kind">
<integer>
1
</integer>
</parameter>
</field>
<k_points type="tpiba_b">
<mesh npoints="3">
<real rank="2" n1="4" n2="3">
1.0 0.0 0.0 40.0
0.0 0.0 0.0 40.0
0.0 0.0 1.0 1.0
</real>
</mesh>
</k_points>
</input>

901
PW/examples/example12/results_xml/Fe.scf_pbe.out
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@ -1,901 +0,0 @@
Program PWSCF v.5.1rc1 (svn rev. 10922M) starts on 7May2014 at 10:51:22
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 xml input from standard input
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
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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 328 199 64 5380 2508 478
Max 329 200 65 5381 2509 481
Sum 657 399 129 10761 5017 959
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
bravais-lattice index = 3
lattice parameter (alat) = 5.4200 a.u.
unit-cell volume = 79.6100 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)
Noncollinear calculation with spin-orbit
celldm(1)= 5.420000 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/giannozz/trunk/espresso/pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: 4bc26ffed05d8be640ae93069a5dfa17
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 56 Methfessel-Paxton smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0078125
k( 2) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0156250
k( 3) = ( 0.0000000 -0.2500000 0.3750000), wk = 0.0156250
k( 4) = ( 0.0000000 -0.3750000 0.5000000), wk = 0.0156250
k( 5) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 6) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 7) = ( -0.1250000 -0.2500000 0.5000000), wk = 0.0312500
k( 8) = ( -0.1250000 0.6250000 -0.3750000), wk = 0.0156250
k( 9) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0312500
k( 10) = ( -0.2500000 0.7500000 -0.3750000), wk = 0.0312500
k( 11) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0312500
k( 12) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0156250
k( 13) = ( 0.5000000 -0.5000000 0.1250000), wk = 0.0156250
k( 14) = ( 0.5000000 -0.6250000 0.2500000), wk = 0.0312500
k( 15) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250
k( 16) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0078125
k( 17) = ( 0.0000000 -0.1250000 0.5000000), wk = 0.0156250
k( 18) = ( 0.0000000 -0.2500000 0.6250000), wk = 0.0156250
k( 19) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 20) = ( -0.1250000 0.7500000 -0.2500000), wk = 0.0156250
k( 21) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0156250
k( 22) = ( 0.5000000 -0.5000000 0.3750000), wk = 0.0156250
k( 23) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0078125
k( 24) = ( 0.0000000 -0.1250000 0.7500000), wk = 0.0156250
k( 25) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250
k( 26) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0078125
k( 27) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062
k( 28) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0156250
k( 29) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0156250
k( 30) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0156250
k( 31) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0156250
k( 32) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0156250
k( 33) = ( 0.5000000 0.0000000 -0.3750000), wk = 0.0156250
k( 34) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250
k( 35) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0312500
k( 36) = ( 0.5000000 -0.1250000 -0.2500000), wk = 0.0312500
k( 37) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0156250
k( 39) = ( -0.3750000 -0.2500000 0.7500000), wk = 0.0156250
k( 40) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0156250
k( 41) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0312500
k( 42) = ( 0.1250000 0.5000000 -0.5000000), wk = 0.0078125
k( 43) = ( -0.6250000 0.2500000 0.5000000), wk = 0.0312500
k( 44) = ( 0.2500000 0.5000000 -0.6250000), wk = 0.0312500
k( 45) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062
k( 46) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0156250
k( 47) = ( 0.5000000 0.0000000 -0.1250000), wk = 0.0156250
k( 48) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0156250
k( 49) = ( 0.6250000 0.0000000 -0.2500000), wk = 0.0156250
k( 50) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 51) = ( 0.7500000 -0.2500000 -0.1250000), wk = 0.0312500
k( 52) = ( 0.3750000 0.5000000 -0.5000000), wk = 0.0078125
k( 53) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0039062
k( 54) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0156250
k( 55) = ( 0.7500000 0.0000000 -0.1250000), wk = 0.0156250
k( 56) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0039062
Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 656, 24)
NL pseudopotentials 0.17 Mb ( 328, 34)
Each V/rho on FFT grid 0.21 Mb ( 13500)
Each G-vector array 0.04 Mb ( 5380)
G-vector shells 0.00 Mb ( 138)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.96 Mb ( 656, 96)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.02 Mb ( 34, 2, 24)
Arrays for rho mixing 1.65 Mb ( 13500, 8)
Check: negative/imaginary core charge= -0.000051 0.000000
Initial potential from superposition of free atoms
starting charge 15.99956, renormalised to 16.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.480014
magnetization : 7.240007 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 7.240007 90.000000 0.000000
==============================================================================
Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 29.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.340147
magnetization : 4.634889 0.000000 0.000000
magnetization/charge: 0.323211 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 4.634889 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 9.1 secs
total energy = -254.22128592 Ry
Harris-Foulkes estimate = -253.91349532 Ry
estimated scf accuracy < 0.53985388 Ry
total magnetization = 3.59 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.60 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.37E-03, avg # of iterations = 1.7
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.484258
magnetization : 3.395608 0.000000 0.000000
magnetization/charge: 0.234434 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.395608 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 15.1 secs
total energy = -254.30024786 Ry
Harris-Foulkes estimate = -254.28774553 Ry
estimated scf accuracy < 0.14765441 Ry
total magnetization = 3.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.09 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.23E-04, avg # of iterations = 2.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.408971
magnetization : 2.548674 0.000000 0.000000
magnetization/charge: 0.176881 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.548674 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 20.5 secs
total energy = -254.31970725 Ry
Harris-Foulkes estimate = -254.38266603 Ry
estimated scf accuracy < 0.20718294 Ry
total magnetization = 2.59 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.73 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.23E-04, avg # of iterations = 2.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.436937
magnetization : 2.268283 0.000000 0.000000
magnetization/charge: 0.157117 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.268283 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 25.5 secs
total energy = -254.35506400 Ry
Harris-Foulkes estimate = -254.35495543 Ry
estimated scf accuracy < 0.00152147 Ry
total magnetization = 2.34 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.52 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.51E-06, avg # of iterations = 4.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.420121
magnetization : 2.317864 0.000000 0.000000
magnetization/charge: 0.160738 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.317864 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 32.8 secs
total energy = -254.35712974 Ry
Harris-Foulkes estimate = -254.35707163 Ry
estimated scf accuracy < 0.00020327 Ry
total magnetization = 2.21 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.36 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-06, avg # of iterations = 1.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.423655
magnetization : 2.255865 0.000000 0.000000
magnetization/charge: 0.156400 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.255865 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 37.3 secs
total energy = -254.35714752 Ry
Harris-Foulkes estimate = -254.35715855 Ry
estimated scf accuracy < 0.00007861 Ry
total magnetization = 2.22 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.37 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.91E-07, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.424017
magnetization : 2.266070 0.000000 0.000000
magnetization/charge: 0.157104 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.266070 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 41.8 secs
total energy = -254.35722648 Ry
Harris-Foulkes estimate = -254.35721886 Ry
estimated scf accuracy < 0.00000848 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.30E-08, avg # of iterations = 2.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425242
magnetization : 2.265155 0.000000 0.000000
magnetization/charge: 0.157027 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.265155 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 46.5 secs
total energy = -254.35722859 Ry
Harris-Foulkes estimate = -254.35722891 Ry
estimated scf accuracy < 0.00000183 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 2.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425233
magnetization : 2.263103 0.000000 0.000000
magnetization/charge: 0.156885 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.263103 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 51.2 secs
total energy = -254.35722897 Ry
Harris-Foulkes estimate = -254.35722891 Ry
estimated scf accuracy < 0.00000016 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-09, avg # of iterations = 2.3
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425191
magnetization : 2.262348 0.000000 0.000000
magnetization/charge: 0.156833 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.262348 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 56.1 secs
total energy = -254.35722907 Ry
Harris-Foulkes estimate = -254.35722905 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.92E-11, avg # of iterations = 2.7
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425194
magnetization : 2.262342 0.000000 0.000000
magnetization/charge: 0.156833 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.262342 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 61.6 secs
total energy = -254.35722906 Ry
Harris-Foulkes estimate = -254.35722911 Ry
estimated scf accuracy < 6.1E-10 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-12, avg # of iterations = 3.6
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425193
magnetization : 2.262290 0.000000 0.000000
magnetization/charge: 0.156829 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.262290 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 67.8 secs
total energy = -254.35722907 Ry
Harris-Foulkes estimate = -254.35722908 Ry
estimated scf accuracy < 2.0E-10 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-12, avg # of iterations = 4.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425200
magnetization : 2.262344 0.000000 0.000000
magnetization/charge: 0.156833 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.262344 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 74.5 secs
total energy = -254.35722906 Ry
Harris-Foulkes estimate = -254.35722909 Ry
estimated scf accuracy < 4.6E-10 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-12, avg # of iterations = 3.7
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425200
magnetization : 2.262347 0.000000 0.000000
magnetization/charge: 0.156833 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.262347 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 80.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1250 ( 631 PWs) bands (ev):
-70.6431 -67.8454 -37.1710 -36.7094 -35.9788 -34.0296 -33.5729 -33.2189
9.4629 9.5906 15.2123 15.2188 15.3156 16.2044 16.3960 17.1305
17.1319 17.2485 18.9998 19.2492 40.1604 40.2642 41.5775 41.5781
k = 0.0000-0.1250 0.2500 ( 627 PWs) bands (ev):
-70.6250 -67.8256 -37.2186 -36.7435 -36.0268 -34.0856 -33.6113 -33.2715
10.6320 10.7861 14.9639 15.1360 15.9001 15.9867 16.4896 16.8258
17.0154 17.8937 18.6429 19.3533 35.8013 36.2142 39.1590 39.2640
k = 0.0000-0.2500 0.3750 ( 621 PWs) bands (ev):
-70.5995 -67.7974 -37.2919 -36.7917 -36.0877 -34.1753 -33.6649 -33.3332
12.2712 12.7190 14.5821 15.1452 16.1938 16.3764 16.6711 16.7359
16.8939 18.6839 18.9843 19.4677 30.0872 30.8700 36.8023 36.9056
k = 0.0000-0.3750 0.5000 ( 624 PWs) bands (ev):
-70.5815 -67.7775 -37.3476 -36.8259 -36.1260 -34.2453 -33.7027 -33.3689
12.7683 13.9589 14.3227 15.8691 16.0486 16.3726 17.3010 17.6633
18.0039 18.8889 19.8116 19.8828 25.3910 26.5985 35.4612 35.5247
k =-0.1250 0.1250 0.1250 ( 630 PWs) bands (ev):
-70.6339 -67.8353 -37.1927 -36.7338 -35.9991 -34.0554 -33.6023 -33.2401
10.0669 10.2023 15.0145 15.0302 15.7959 16.2680 16.2912 16.8958
16.9138 17.7693 19.0748 19.0894 38.3179 38.3441 38.4998 38.5241
k =-0.1250-0.1250 0.3750 ( 614 PWs) bands (ev):
-70.6035 -67.8019 -37.2716 -36.7914 -36.0761 -34.1478 -33.6689 -33.3223
12.0672 12.3535 14.7257 14.9486 15.8904 16.5511 16.6291 16.7206
16.8959 18.3538 18.7272 19.5731 33.0455 33.6476 33.9787 34.5145
k =-0.1250-0.2500 0.5000 ( 625 PWs) bands (ev):
-70.5825 -67.7786 -37.3309 -36.8333 -36.1258 -34.2204 -33.7152 -33.3731
13.1519 14.0798 14.4364 14.9733 16.1498 16.2201 16.5621 16.9427
18.5726 18.5944 19.4223 20.4794 27.9371 28.8375 31.7926 32.3802
k =-0.1250 0.6250-0.3750 ( 624 PWs) bands (ev):
-70.5736 -67.7688 -37.3558 -36.8509 -36.1449 -34.2516 -33.7347 -33.3919
13.2060 14.4481 14.5943 15.1136 16.1462 16.3041 16.6529 17.3053
18.7438 19.6339 20.5432 21.8272 24.5982 25.8722 31.1102 31.6864
k =-0.2500 0.2500 0.1250 ( 623 PWs) bands (ev):
-70.6116 -67.8108 -37.2481 -36.7909 -36.0462 -34.1208 -33.6729 -33.2862
11.6392 11.8593 14.6287 14.8145 16.2276 16.3794 16.4331 16.5961
16.7876 18.7893 18.9279 19.2361 32.9600 33.5406 36.0278 36.3120
k =-0.2500 0.7500-0.3750 ( 623 PWs) bands (ev):
-70.5703 -67.7652 -37.3494 -36.8755 -36.1476 -34.2385 -33.7722 -33.3940
13.8872 14.1200 14.6527 15.2783 15.8053 16.2710 16.4965 16.9287
18.8657 19.3374 21.7413 23.0622 26.0700 27.0546 27.3174 28.1158
k =-0.3750 0.3750 0.1250 ( 626 PWs) bands (ev):
-70.5895 -67.7863 -37.3078 -36.8463 -36.0907 -34.1910 -33.7435 -33.3259
12.8180 13.6712 14.2925 15.5295 16.0031 16.3880 16.4848 16.6876
18.1424 19.0071 19.3731 20.0470 27.5627 28.5003 34.3643 34.6238
k =-0.3750 0.2500 0.2500 ( 628 PWs) bands (ev):
-70.5929 -67.7899 -37.2948 -36.8408 -36.0871 -34.1757 -33.7335 -33.3278
13.1225 13.6346 14.3399 14.5395 16.0338 16.1301 16.3230 16.5299
18.3378 18.9983 19.3610 20.2357 30.5105 31.1743 31.2755 31.8706
k = 0.5000-0.5000 0.1250 ( 624 PWs) bands (ev):
-70.5802 -67.7761 -37.3335 -36.8687 -36.1083 -34.2210 -33.7724 -33.3407
12.8944 14.1632 14.1780 15.8456 16.4407 16.5083 16.5442 17.4133
19.0754 19.4270 19.4883 20.8835 24.4948 25.8318 33.7557 33.9886
k = 0.5000-0.6250 0.2500 ( 621 PWs) bands (ev):
-70.5793 -67.7750 -37.3270 -36.8719 -36.1205 -34.2118 -33.7725 -33.3626
13.5089 14.1897 14.7734 15.1327 15.8003 16.3563 16.4583 16.6271
19.1325 19.4267 20.7186 22.1183 25.9151 26.9270 29.7235 30.3534
k = 0.3750-0.6250 0.3750 ( 619 PWs) bands (ev):
-70.5750 -67.7703 -37.3359 -36.8744 -36.1404 -34.2219 -33.7711 -33.3897
13.8443 14.4973 14.5310 15.3330 15.9167 15.9308 16.5683 16.6072
19.2908 19.3257 24.1568 24.1792 25.1839 25.1882 26.5034 27.3847
k = 0.0000 0.0000 0.3750 ( 615 PWs) bands (ev):
-70.6081 -67.8070 -37.2559 -36.7779 -36.0704 -34.1274 -33.6506 -33.3216
11.6587 11.8807 15.2253 15.3660 15.3724 15.9153 16.8300 17.2260
17.2327 17.7178 17.9199 19.6525 35.9458 36.3193 36.8568 36.8572
k = 0.0000-0.1250 0.5000 ( 624 PWs) bands (ev):
-70.5846 -67.7811 -37.3147 -36.8270 -36.1261 -34.1972 -33.7063 -33.3809
12.9682 13.5851 14.5037 15.2335 15.8527 16.5521 16.7793 17.0624
17.6636 17.9274 18.8571 20.0422 30.9292 31.6702 34.3001 34.8956
k = 0.0000-0.2500 0.6250 ( 619 PWs) bands (ev):
-70.5678 -67.7626 -37.3596 -36.8616 -36.1606 -34.2529 -33.7451 -33.4146
13.2902 14.4290 14.6998 15.0432 16.0450 16.1519 16.8413 17.5846
18.2705 19.7904 20.1049 21.5310 25.9068 26.9693 32.7143 33.2652
k =-0.1250-0.1250 0.6250 ( 626 PWs) bands (ev):
-70.5656 -67.7601 -37.3536 -36.8763 -36.1644 -34.2415 -33.7669 -33.4202
13.5818 13.9033 14.8222 15.3018 15.8624 16.2461 17.1254 17.1780
18.3042 19.3634 19.9794 21.5436 28.8331 29.3981 29.6885 30.0731
k =-0.1250 0.7500-0.2500 ( 625 PWs) bands (ev):
-70.5576 -67.7514 -37.3716 -36.8942 -36.1807 -34.2633 -33.7872 -33.4372
13.5508 13.9057 15.1148 15.2900 15.6463 16.5358 16.8805 17.3924
18.6616 19.5935 22.9430 24.0035 25.0716 26.1257 28.4450 29.1467
k = 0.6250-0.6250 0.3750 ( 625 PWs) bands (ev):
-70.5817 -67.7777 -37.3231 -36.8581 -36.1261 -34.2085 -33.7488 -33.3764
14.1715 14.1738 14.2978 15.1446 15.7244 15.7266 16.4976 16.5273
19.3459 19.3723 20.7023 22.1924 28.8766 28.9244 29.5759 29.6223
k = 0.5000-0.5000 0.3750 ( 634 PWs) bands (ev):
-70.5774 -67.7727 -37.3282 -36.8735 -36.1408 -34.2122 -33.7671 -33.3960
14.0502 14.1399 14.7640 15.4153 15.6370 16.0219 16.5459 16.5517
19.3912 19.4649 23.4808 24.4878 25.2300 26.2349 28.3502 29.0427
k = 0.0000 0.0000 0.6250 ( 627 PWs) bands (ev):
-70.5637 -67.7580 -37.3523 -36.8769 -36.1741 -34.2379 -33.7641 -33.4370
13.3667 13.8544 14.5605 15.9525 16.1133 16.1169 16.8046 18.0080
18.0111 18.9129 19.3442 21.0099 31.4073 31.4073 31.9985 31.9987
k = 0.0000-0.1250 0.7500 ( 633 PWs) bands (ev):
-70.5488 -67.7417 -37.3829 -36.9122 -36.2035 -34.2739 -33.8047 -33.4684
13.2882 13.4150 15.0049 15.3067 16.2482 16.5140 17.4770 18.1858
18.4864 19.6702 22.4144 23.4306 27.0902 27.8335 29.6409 30.1202
k =-0.1250 0.8750-0.1250 ( 637 PWs) bands (ev):
-70.5419 -67.7341 -37.3910 -36.9374 -36.2125 -34.2826 -33.8359 -33.4777
13.1536 13.1565 15.0038 15.0055 16.3492 17.3114 17.3349 18.2659
19.4596 19.4808 25.7345 25.8013 26.4457 26.5124 26.8577 27.4316
k = 0.0000 0.0000 0.8750 ( 642 PWs) bands (ev):
-70.5354 -67.7269 -37.4036 -36.9480 -36.2289 -34.2963 -33.8464 -33.4975
12.9033 12.9041 14.7298 14.7922 17.2781 17.2843 17.4491 19.4071
19.4135 19.6430 25.1638 25.7106 27.6452 27.6460 28.0096 28.0099
k = 0.1250 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.6431 -67.8454 -37.1672 -36.7173 -35.9741 -34.0258 -33.5828 -33.2135
9.4629 9.5906 15.1921 15.2509 15.3029 16.2106 16.3894 17.1110
17.1629 17.2379 19.0010 19.2481 40.1605 40.2644 41.5695 41.5870
k =-0.1250 0.2500 0.0000 ( 627 PWs) bands (ev):
-70.6250 -67.8256 -37.2153 -36.7507 -36.0226 -34.0811 -33.6223 -33.2655
10.6320 10.7861 14.9632 15.1369 15.8979 15.9893 16.4895 16.8213
17.0199 17.8926 18.6436 19.3531 35.8014 36.2141 39.1585 39.2643
k = 0.2500 0.0000-0.1250 ( 627 PWs) bands (ev):
-70.6250 -67.8256 -37.2064 -36.7690 -36.0117 -34.0718 -33.6455 -33.2531
10.6320 10.7861 14.9630 15.1368 15.8870 16.0057 16.4808 16.8247
17.0204 17.8913 18.6456 19.3521 35.8014 36.2142 39.1589 39.2639
k =-0.2500 0.3750 0.0000 ( 621 PWs) bands (ev):
-70.5995 -67.7974 -37.2813 -36.8141 -36.0746 -34.1588 -33.7030 -33.3128
12.2713 12.7189 14.5816 15.1455 16.2048 16.3689 16.6398 16.7652
16.8926 18.6856 18.9821 19.4682 30.0873 30.8699 36.8017 36.9061
k = 0.3750 0.0000-0.2500 ( 621 PWs) bands (ev):
-70.5995 -67.7974 -37.2727 -36.8318 -36.0641 -34.1498 -33.7243 -33.3020
12.2713 12.7189 14.5814 15.1457 16.2068 16.3642 16.6492 16.7646
16.8862 18.6834 18.9868 19.4661 30.0873 30.8699 36.8020 36.9058
k =-0.3750 0.5000 0.0000 ( 624 PWs) bands (ev):
-70.5815 -67.7775 -37.3308 -36.8619 -36.1051 -34.2178 -33.7641 -33.3368
12.7684 13.9587 14.3223 15.8714 16.0521 16.3663 17.3009 17.6630
18.0053 18.8905 19.7986 19.8943 25.3911 26.5983 35.4603 35.5255
k = 0.5000 0.0000-0.3750 ( 624 PWs) bands (ev):
-70.5815 -67.7775 -37.3275 -36.8688 -36.1009 -34.2143 -33.7722 -33.3327
12.7684 13.9586 14.3222 15.8752 16.0461 16.3684 17.3028 17.6627
18.0032 18.8903 19.8077 19.8859 25.3911 26.5983 35.4605 35.5254
k = 0.3750-0.1250-0.1250 ( 614 PWs) bands (ev):
-70.6035 -67.8019 -37.2544 -36.8268 -36.0552 -34.1283 -33.7155 -33.2979
12.0672 12.3534 14.7254 14.9482 15.8934 16.5599 16.6129 16.7251
16.8962 18.3524 18.7304 19.5719 33.0454 33.6481 33.9783 34.5144
k =-0.2500 0.5000-0.1250 ( 625 PWs) bands (ev):
-70.5825 -67.7786 -37.3237 -36.8487 -36.1169 -34.2083 -33.7425 -33.3586
13.1520 14.0797 14.4361 14.9734 16.1647 16.2059 16.5608 16.9431
18.5660 18.6027 19.4208 20.4797 27.9372 28.8373 31.7926 32.3804
k = 0.5000-0.1250-0.2500 ( 625 PWs) bands (ev):
-70.5825 -67.7786 -37.3118 -36.8730 -36.1025 -34.1949 -33.7734 -33.3429
13.1521 14.0795 14.4357 14.9739 16.1551 16.2182 16.5587 16.9428
18.5679 18.5991 19.4228 20.4789 27.9372 28.8374 31.7926 32.3803
k = 0.6250-0.3750-0.1250 ( 624 PWs) bands (ev):
-70.5736 -67.7688 -37.3412 -36.8818 -36.1270 -34.2287 -33.7855 -33.3655
13.2062 14.4478 14.5934 15.1151 16.1539 16.2940 16.6545 17.3057
18.7440 19.6339 20.5430 21.8272 24.5983 25.8720 31.1101 31.6865
k = 0.1250-0.2500 0.2500 ( 623 PWs) bands (ev):
-70.6116 -67.8108 -37.2562 -36.7740 -36.0562 -34.1316 -33.6474 -33.2998
11.6392 11.8593 14.6292 14.8142 16.2156 16.3926 16.4448 16.5810
16.7899 18.7935 18.9216 19.2382 32.9599 33.5407 36.0279 36.3119
k =-0.3750-0.2500 0.7500 ( 623 PWs) bands (ev):
-70.5703 -67.7652 -37.3414 -36.8920 -36.1381 -34.2276 -33.7963 -33.3819
13.8878 14.1190 14.6529 15.2782 15.8053 16.2732 16.4944 16.9287
18.8659 19.3372 21.7414 23.0621 26.0700 27.0555 27.3165 28.1159
k = 0.1250-0.3750 0.3750 ( 626 PWs) bands (ev):
-70.5895 -67.7863 -37.3225 -36.8152 -36.1088 -34.2138 -33.6921 -33.3527
12.8179 13.6714 14.2929 15.5296 15.9987 16.3819 16.4996 16.6833
18.1422 19.0044 19.3762 20.0463 27.5626 28.5005 34.3647 34.6235
k = 0.2500 0.2500-0.3750 ( 628 PWs) bands (ev):
-70.5929 -67.7899 -37.3029 -36.8241 -36.0969 -34.1866 -33.7089 -33.3404
13.1224 13.6347 14.3401 14.5396 16.0359 16.1221 16.3284 16.5302
18.3377 18.9978 19.3613 20.2357 30.5101 31.1794 31.2704 31.8711
k = 0.1250 0.5000-0.5000 ( 624 PWs) bands (ev):
-70.5802 -67.7761 -37.3504 -36.8326 -36.1292 -34.2489 -33.7109 -33.3725
12.8943 14.1630 14.1788 15.8431 16.4337 16.5230 16.5387 17.4138
19.0714 19.4244 19.4948 20.8829 24.4946 25.8320 33.7562 33.9881
k =-0.6250 0.2500 0.5000 ( 621 PWs) bands (ev):
-70.5793 -67.7750 -37.3303 -36.8651 -36.1244 -34.2163 -33.7625 -33.3676
13.5089 14.1898 14.7735 15.1328 15.8010 16.3493 16.4631 16.6285
19.1315 19.4277 20.7184 22.1183 25.9151 26.9270 29.7235 30.3535
k = 0.2500 0.5000-0.6250 ( 621 PWs) bands (ev):
-70.5793 -67.7750 -37.3377 -36.8495 -36.1332 -34.2289 -33.7351 -33.3817
13.5087 14.1900 14.7740 15.1329 15.7988 16.3514 16.4602 16.6312
19.1296 19.4293 20.7186 22.1182 25.9150 26.9272 29.7236 30.3533
k = 0.3750 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.6081 -67.8070 -37.2341 -36.8224 -36.0443 -34.1045 -33.7071 -33.2915
11.6587 11.8807 15.2269 15.3373 15.3984 15.9206 16.8204 17.2108
17.2582 17.7011 17.9326 19.6516 35.9460 36.3194 36.7985 36.9309
k =-0.1250 0.5000 0.0000 ( 624 PWs) bands (ev):
-70.5846 -67.7811 -37.3116 -36.8336 -36.1223 -34.1920 -33.7185 -33.3742
12.9682 13.5851 14.5037 15.2325 15.8546 16.5538 16.7736 17.0657
17.6585 17.9335 18.8555 20.0424 30.9292 31.6700 34.3000 34.8962
k = 0.5000 0.0000-0.1250 ( 624 PWs) bands (ev):
-70.5846 -67.7811 -37.2902 -36.8773 -36.0966 -34.1694 -33.7729 -33.3458
12.9682 13.5849 14.5032 15.2331 15.8548 16.5628 16.7661 17.0630
17.6584 17.9334 18.8579 20.0414 30.9291 31.6703 34.2999 34.8960
k =-0.2500 0.6250 0.0000 ( 619 PWs) bands (ev):
-70.5678 -67.7626 -37.3492 -36.8837 -36.1477 -34.2365 -33.7828 -33.3945
13.2903 14.4282 14.7010 15.0422 16.0413 16.1582 16.8378 17.5856
18.2706 19.7926 20.1028 21.5310 25.9068 26.9691 32.7143 33.2655
k = 0.6250 0.0000-0.2500 ( 619 PWs) bands (ev):
-70.5678 -67.7626 -37.3407 -36.9012 -36.1374 -34.2276 -33.8038 -33.3837
13.2903 14.4278 14.7006 15.0434 16.0401 16.1590 16.8382 17.5853
18.2705 19.7908 20.1050 21.5305 25.9068 26.9692 32.7143 33.2654
k = 0.6250-0.1250-0.1250 ( 626 PWs) bands (ev):
-70.5656 -67.7601 -37.3367 -36.9112 -36.1439 -34.2222 -33.8127 -33.3962
13.5821 13.9028 14.8217 15.3025 15.8623 16.2480 17.1163 17.1852
18.3042 19.3632 19.9802 21.5431 28.8314 29.4077 29.6777 30.0761
k = 0.7500-0.2500-0.1250 ( 625 PWs) bands (ev):
-70.5576 -67.7514 -37.3636 -36.9109 -36.1709 -34.2525 -33.8121 -33.4241
13.5510 13.9055 15.1154 15.2896 15.6453 16.5406 16.8751 17.3936
18.6617 19.5937 22.9430 24.0032 25.0717 26.1257 28.4449 29.1469
k = 0.3750 0.5000-0.5000 ( 634 PWs) bands (ev):
-70.5774 -67.7727 -37.3315 -36.8669 -36.1445 -34.2179 -33.7549 -33.4023
14.0500 14.1401 14.7643 15.4170 15.6354 16.0207 16.5296 16.5692
19.3869 19.4691 23.4809 24.4876 25.2298 26.2352 28.3507 29.0397
k = 0.6250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5637 -67.7580 -37.3307 -36.9211 -36.1481 -34.2151 -33.8201 -33.4072
13.3668 13.8543 14.5600 15.9535 16.0800 16.1543 16.8002 17.9737
18.0447 18.9132 19.3450 21.0093 31.3375 31.4993 31.9086 32.0665
k =-0.1250 0.7500 0.0000 ( 633 PWs) bands (ev):
-70.5488 -67.7417 -37.3796 -36.9192 -36.1993 -34.2694 -33.8155 -33.4624
13.2883 13.4149 15.0053 15.3060 16.2460 16.5177 17.4752 18.1849
18.4880 19.6702 22.4144 23.4305 27.0902 27.8333 29.6410 30.1204
k = 0.7500 0.0000-0.1250 ( 633 PWs) bands (ev):
-70.5488 -67.7417 -37.3707 -36.9374 -36.1886 -34.2602 -33.8384 -33.4502
13.2883 13.4148 15.0044 15.3073 16.2451 16.5188 17.4747 18.1838
18.4889 19.6704 22.4146 23.4301 27.0900 27.8339 29.6403 30.1208
k = 0.8750 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.5354 -67.7269 -37.3999 -36.9556 -36.2243 -34.2925 -33.8561 -33.4923
12.9033 12.9041 14.7291 14.7930 17.2503 17.3198 17.4413 19.3761
19.4483 19.6391 25.1641 25.7099 27.5828 27.7486 27.9076 28.0719
the Fermi energy is 17.4452 ev
! total energy = -254.35722907 Ry
Harris-Foulkes estimate = -254.35722908 Ry
estimated scf accuracy < 2.9E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -114.29663726 Ry
hartree contribution = 66.63519192 Ry
xc contribution = -34.80840154 Ry
ewald contribution = -171.88999319 Ry
smearing contrib. (-TS) = 0.00261100 Ry
total magnetization = 2.20 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
convergence has been achieved in 14 iterations
Writing output data file Fe.save
init_run : 2.33s CPU 2.37s WALL ( 1 calls)
electrons : 74.58s CPU 77.73s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.38s CPU 1.40s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 59.56s CPU 62.06s WALL ( 14 calls)
sum_band : 12.03s CPU 12.51s WALL ( 14 calls)
v_of_rho : 0.58s CPU 0.62s WALL ( 15 calls)
newd : 2.26s CPU 2.35s WALL ( 15 calls)
mix_rho : 0.19s CPU 0.19s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.43s CPU 0.44s WALL ( 1624 calls)
cegterg : 56.31s CPU 58.61s WALL ( 784 calls)
Called by *egterg:
h_psi : 39.97s CPU 41.68s WALL ( 2968 calls)
s_psi : 1.77s CPU 1.77s WALL ( 2968 calls)
g_psi : 0.70s CPU 0.77s WALL ( 2128 calls)
cdiaghg : 5.44s CPU 5.61s WALL ( 2912 calls)
Called by h_psi:
add_vuspsi : 1.58s CPU 1.58s WALL ( 2968 calls)
General routines
calbec : 2.14s CPU 2.16s WALL ( 3752 calls)
fft : 0.64s CPU 0.74s WALL ( 713 calls)
ffts : 0.06s CPU 0.06s WALL ( 116 calls)
fftw : 37.27s CPU 39.31s WALL ( 234108 calls)
interpolate : 0.14s CPU 0.15s WALL ( 116 calls)
davcio : 0.01s CPU 0.02s WALL ( 56 calls)
Parallel routines
fft_scatter : 9.90s CPU 10.94s WALL ( 234937 calls)
PWSCF : 1m17.72s CPU 1m20.99s WALL
This run was terminated on: 10:52:43 7May2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

137
PW/examples/example12/results_xml/Fe.scf_pbe.xml
View File

@ -1,137 +0,0 @@
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf" prefix="Fe">
<cell type="qecell">
<qecell ibrav="3" alat="5.42">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Fe">
<property name="mass">
<real>0.0</real>
</property>
<property name="pseudofile">
<string>Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF</string>
</property>
<property name="starting_magnetization">
<real>0.5</real>
</property>
<property name="hubbard_u">
<real>2.2</real>
</property>
<property name="hubbard_j0">
<real>1.75</real>
</property>
<property name="angle1">
<real>90.0</real>
</property>
<property name="angle2">
<real>0.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="1" >
<atom name="Fe">
<position>
<real rank="1" n1="3">
0.0000000 0.00000000 0.0
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
/home/giannozz/trunk/espresso/pseudo/
</string>
</parameter>
<parameter name="outdir">
<string>
/home/giannozz/trunk/espresso/tempdir/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
60.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
400.0
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0d-10
</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
smearing
</string>
</parameter>
<parameter name="smearing">
<string>
mp
</string>
</parameter>
<parameter name="degauss">
<real>
0.04
</real>
</parameter>
<parameter name="noncolin">
<logical>
true
</logical>
</parameter>
<parameter name="lspinorb">
<logical>
true
</logical>
</parameter>
<parameter name="lda_plus_u_kind">
<integer>
1
</integer>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
8 8 8 1 1 1
</integer>
</mesh>
</k_points>
</input>