mirror of https://gitlab.com/QEF/q-e.git
657 lines
22 KiB
Plaintext
657 lines
22 KiB
Plaintext
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Program PWSCF v.4.3b starts on 25Mar2011 at 7:45:14
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Atomic positions and unit cell read from directory:
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/scratch/daily_test/espresso/tmp/pwscf.save/
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Stick Mesh
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----------
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nst = 421, nstw = 55, nsts = 139
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n.st n.stw n.sts n.g n.gw n.gs
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min 421 55 139 5601 283 1067
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max 421 55 139 5601 283 1067
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421 55 139 5601 283 1067
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.4800 a.u.
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unit-cell volume = 68.0244 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69000 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.700
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 120 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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Number of k-points >= 100: set verbosity='high' to print them.
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G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
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G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 144, 8)
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NL pseudopotentials 0.04 Mb ( 144, 18)
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Each V/rho on FFT grid 0.48 Mb ( 15625, 2)
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Each G-vector array 0.04 Mb ( 5601)
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G-vector shells 0.00 Mb ( 104)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.07 Mb ( 144, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 8)
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Check: negative/imaginary core charge= -0.000015 0.000000
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The potential is recalculated from file :
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/scratch/daily_test/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 6 atomic + 2 random wfc
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total cpu time spent up to now is 0.92 secs
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per-process dynamical memory: 8.4 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-08, avg # of iterations = 12.5
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total cpu time spent up to now is 2.42 secs
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End of band structure calculation
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------ SPIN UP ------------
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k =-0.0625 0.0625 0.0625 band energies (ev):
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5.8965 12.5533 12.6360 12.6360 13.8713 13.8713 39.4607 42.3944
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k =-0.1875 0.1875-0.0625 band energies (ev):
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6.7376 12.3354 12.8050 12.8096 13.7099 13.9471 36.2505 39.0852
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k =-0.3125 0.3125-0.1875 band energies (ev):
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8.5377 12.1960 12.8140 12.8908 13.8528 14.2870 29.6361 37.9306
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k =-0.4375 0.4375-0.3125 band energies (ev):
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9.8812 12.6127 12.7170 13.2300 14.3756 15.0098 23.9281 37.4678
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k = 0.4375-0.4375 0.5625 band energies (ev):
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10.0577 12.5255 12.6639 13.8760 14.6586 15.7651 21.6265 37.6735
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k = 0.3125-0.3125 0.4375 band energies (ev):
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9.6053 12.6505 12.6948 12.7916 14.4697 14.4868 25.6530 38.4579
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k = 0.1875-0.1875 0.3125 band energies (ev):
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7.8826 12.1635 12.8658 12.9079 13.7910 14.0783 31.7959 39.5696
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k = 0.0625-0.0625 0.1875 band energies (ev):
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6.3236 12.4082 12.7482 12.7531 13.7315 13.9374 38.2733 40.7964
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k =-0.0625 0.3125 0.0625 band energies (ev):
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7.1425 12.1273 12.9638 12.9811 13.5205 14.0601 36.5785 39.2885
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k =-0.1875 0.4375-0.0625 band energies (ev):
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8.5967 11.8164 12.8289 13.2731 13.7196 14.3776 32.3884 35.2058
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k =-0.3125 0.5625-0.1875 band energies (ev):
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10.1676 11.9579 12.4683 13.1771 14.4228 15.4738 26.2038 34.5939
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k = 0.5625-0.3125 0.6875 band energies (ev):
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10.5582 12.1104 12.8392 13.0343 14.6104 17.6749 21.8395 33.9935
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k = 0.4375-0.1875 0.5625 band energies (ev):
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10.4450 12.2511 12.4430 13.0850 14.2832 16.3209 24.4379 33.0535
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k = 0.3125-0.0625 0.4375 band energies (ev):
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9.2229 11.8848 12.6522 13.2600 13.6442 14.8304 30.2443 33.1912
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k = 0.1875 0.0625 0.3125 band energies (ev):
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7.5289 12.1221 12.8897 12.9922 13.5940 14.1164 34.2317 37.0908
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k =-0.0625 0.5625 0.0625 band energies (ev):
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9.3932 11.3940 13.1199 13.6955 14.0197 14.3975 33.0294 34.7787
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k =-0.1875 0.6875-0.0625 band energies (ev):
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10.3310 11.1801 12.9917 14.0049 14.4818 15.7044 29.3922 31.5314
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k = 0.6875-0.1875 0.8125 band energies (ev):
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10.9010 11.3501 12.6603 13.7762 14.6520 18.9319 23.9784 29.1405
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k = 0.5625-0.0625 0.6875 band energies (ev):
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11.2934 11.6122 12.1999 13.6094 14.2994 19.2541 23.8131 27.7222
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k = 0.4375 0.0625 0.5625 band energies (ev):
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10.7102 11.8984 12.1776 13.4114 13.9364 16.4144 26.7785 29.9852
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k = 0.3125 0.1875 0.4375 band energies (ev):
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9.3699 12.1451 12.6666 12.9714 14.0548 14.6990 27.7750 36.1929
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k =-0.0625 0.8125 0.0625 band energies (ev):
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10.2037 10.8073 14.2461 14.4356 14.6996 16.3339 28.0136 30.5232
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k = 0.8125-0.0625 0.9375 band energies (ev):
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10.3930 10.8284 13.8224 14.4445 14.7721 18.9558 25.7398 27.9363
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k = 0.6875 0.0625 0.8125 band energies (ev):
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10.9066 11.2207 12.8342 13.9978 14.6018 21.0394 23.3333 26.4626
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k = 0.5625 0.1875 0.6875 band energies (ev):
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10.9528 11.8005 12.5002 13.3278 14.4907 18.9491 22.1199 30.6854
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k = 0.4375 0.3125 0.5625 band energies (ev):
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10.1957 12.4184 12.8072 13.1698 14.5617 16.0904 22.6218 36.1510
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k =-0.0625-0.9375 0.0625 band energies (ev):
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10.1733 10.6740 14.5416 14.6185 14.7886 17.9157 25.6241 29.9100
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k =-0.1875-0.8125-0.0625 band energies (ev):
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10.4387 10.9504 13.4833 14.3184 14.6620 17.2962 28.0565 28.6579
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k =-0.3125-0.6875-0.1875 band energies (ev):
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10.7010 11.6355 12.4728 13.4688 14.6203 16.9279 24.9292 32.4590
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k =-0.0625-0.6875 0.0625 band energies (ev):
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10.0699 11.0579 13.6510 14.0984 14.5639 14.8399 31.1724 31.8154
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k =-0.1875-0.5625-0.0625 band energies (ev):
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9.6869 11.4842 12.7363 13.6225 14.1356 14.7843 30.7617 33.4707
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k =-0.0625-0.4375 0.0625 band energies (ev):
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8.2540 11.7693 13.0636 13.3054 13.5543 14.2213 34.7713 36.8992
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k =-0.1875 0.1875 0.1875 band energies (ev):
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7.1329 12.3024 12.8269 12.8269 13.8510 13.8510 33.9228 40.6095
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k =-0.3125 0.3125 0.0625 band energies (ev):
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8.2588 12.0513 12.8194 13.0809 13.5409 14.3901 32.1066 35.0169
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k =-0.4375 0.4375-0.0625 band energies (ev):
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9.9959 11.9258 12.4834 13.2516 13.6786 15.4735 28.3750 31.4296
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k = 0.4375-0.4375 0.8125 band energies (ev):
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10.6957 12.1009 12.5919 13.1180 14.3367 17.4753 23.0390 31.7099
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k = 0.3125-0.3125 0.6875 band energies (ev):
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10.6143 11.9370 12.6333 13.1766 14.6883 17.3089 22.9983 33.1744
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k = 0.1875-0.1875 0.5625 band energies (ev):
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9.8796 11.6362 12.6246 13.3318 14.5498 14.8426 28.3268 35.5378
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k =-0.1875 0.4375 0.1875 band energies (ev):
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8.8793 11.9257 12.7624 13.0759 14.0759 14.3292 29.9300 37.8703
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k =-0.3125 0.5625 0.0625 band energies (ev):
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10.1882 11.6611 12.4002 13.5439 13.9877 15.5156 28.6466 31.6357
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k = 0.5625-0.3125 0.9375 band energies (ev):
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11.1883 11.7207 11.9726 13.6667 14.2687 17.8745 25.4676 28.8798
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k = 0.4375-0.1875 0.8125 band energies (ev):
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11.2046 11.5237 12.2965 13.6053 14.5704 19.9236 22.4856 29.9441
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k = 0.3125-0.0625 0.6875 band energies (ev):
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10.7686 11.4248 12.3802 13.8731 14.3334 16.7224 27.3344 30.3578
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k =-0.1875 0.6875 0.1875 band energies (ev):
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10.4867 11.3350 12.7776 13.6512 14.6947 16.1393 27.0043 31.9922
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k = 0.6875-0.1875 1.0625 band energies (ev):
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10.8346 11.2327 12.6901 14.0885 14.5947 18.5261 26.3561 28.7107
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k = 0.5625-0.0625 0.9375 band energies (ev):
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11.0819 11.5854 12.2102 13.8532 14.7632 22.0760 23.9186 26.6382
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k = 0.4375 0.0625 0.8125 band energies (ev):
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11.2249 11.5946 12.0574 13.8213 14.5693 19.8809 24.4929 28.0795
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k =-0.1875-1.0625 0.1875 band energies (ev):
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10.5824 10.9665 13.4513 14.2514 14.6772 19.7750 25.2256 26.2507
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k =-0.3125-0.9375 0.0625 band energies (ev):
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10.7569 11.1351 12.9700 14.1352 14.7651 20.4268 25.6142 26.3483
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k =-0.1875-0.8125 0.1875 band energies (ev):
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10.6164 11.0913 13.1708 13.9858 14.7334 17.9475 26.0046 28.6119
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k =-0.3125 0.3125 0.3125 band energies (ev):
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9.0273 12.4729 12.7800 12.7800 14.1882 14.1882 27.4760 39.4214
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k =-0.4375 0.4375 0.1875 band energies (ev):
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9.9319 12.3788 12.5461 12.9398 14.0499 15.3240 25.9462 34.4916
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k = 0.4375-0.4375 1.0625 band energies (ev):
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11.0723 11.9459 12.1020 13.4184 14.0581 17.6092 25.1616 28.6712
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k = 0.3125-0.3125 0.9375 band energies (ev):
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11.1136 11.4170 12.5536 13.7805 14.4185 20.8962 22.4722 26.9309
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k =-0.3125 0.5625 0.3125 band energies (ev):
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10.1544 12.3419 12.6947 12.9295 14.6471 15.5817 24.1576 36.4887
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k = 0.5625-0.3125 1.1875 band energies (ev):
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10.8739 11.8548 12.3859 13.3410 14.4960 17.9043 23.2542 31.8880
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k = 0.4375-0.1875 1.0625 band energies (ev):
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11.2667 11.4816 12.2225 13.7793 14.5705 21.3220 22.8499 27.1041
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k =-0.3125-1.1875 0.3125 band energies (ev):
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10.9484 11.5948 12.5798 13.4912 14.5914 19.3822 22.2555 29.7510
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k =-0.4375 0.4375 0.4375 band energies (ev):
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9.9122 12.6207 12.6207 14.3303 14.5917 14.5917 22.4500 38.4563
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k = 0.4375-0.4375 1.3125 band energies (ev):
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10.3266 12.3302 12.8397 13.2132 14.5653 16.9161 21.7300 35.0316
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------ SPIN DOWN ----------
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k =-0.0625 0.0625 0.0625 band energies (ev):
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5.9573 13.3435 13.4330 13.4330 14.6236 14.6236 39.4894 42.4610
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k =-0.1875 0.1875-0.0625 band energies (ev):
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6.8002 13.1003 13.6021 13.6089 14.4529 14.7077 36.4093 39.1848
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k =-0.3125 0.3125-0.1875 band energies (ev):
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8.6464 12.8663 13.5684 13.6581 14.6394 15.0830 29.8793 38.0422
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k =-0.4375 0.4375-0.3125 band energies (ev):
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10.2650 13.3288 13.4510 13.6222 15.2120 15.7436 24.2885 37.5434
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k = 0.4375-0.4375 0.5625 band energies (ev):
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10.5526 13.2321 13.3930 14.3298 15.5118 16.2183 22.1029 37.7004
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k = 0.3125-0.3125 0.4375 band energies (ev):
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9.8797 13.1541 13.4048 13.5379 15.2566 15.3014 25.9648 38.4821
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k = 0.1875-0.1875 0.3125 band energies (ev):
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7.9621 12.8811 13.6365 13.6909 14.5583 14.8607 32.0108 39.6134
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k = 0.0625-0.0625 0.1875 band energies (ev):
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6.3846 13.1864 13.5480 13.5528 14.4749 14.6934 38.3812 40.8511
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k =-0.0625 0.3125 0.0625 band energies (ev):
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7.2067 12.8845 13.7620 13.7867 14.2511 14.8230 36.7389 39.4383
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k =-0.1875 0.4375-0.0625 band energies (ev):
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8.6878 12.5380 13.5584 14.0749 14.4749 15.1678 32.5946 35.3652
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k =-0.3125 0.5625-0.1875 band energies (ev):
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10.4641 12.5386 13.1730 13.9316 15.2386 16.1600 26.4878 34.7476
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k = 0.5625-0.3125 0.6875 band energies (ev):
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11.0864 12.6948 13.4449 13.7697 15.4663 18.0704 22.2727 34.1467
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k = 0.4375-0.1875 0.5625 band energies (ev):
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10.8535 12.8046 13.1044 13.8202 15.1172 16.9308 24.7658 33.2254
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k = 0.3125-0.0625 0.4375 band energies (ev):
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9.3435 12.5860 13.3686 14.0325 14.4226 15.6147 30.4792 33.3687
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k = 0.1875 0.0625 0.3125 band energies (ev):
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7.5977 12.8671 13.6632 13.7981 14.3348 14.8918 34.4204 37.2278
|
|
|
|
k =-0.0625 0.5625 0.0625 band energies (ev):
|
|
|
|
9.5441 12.1008 13.7527 14.5221 14.7977 15.1843 33.2034 34.9207
|
|
|
|
k =-0.1875 0.6875-0.0625 band energies (ev):
|
|
|
|
10.6571 11.8584 13.6207 14.8004 15.2915 16.3260 29.5961 31.7301
|
|
|
|
k = 0.6875-0.1875 0.8125 band energies (ev):
|
|
|
|
11.4308 11.9343 13.3133 14.5327 15.5222 19.3323 24.2608 29.3715
|
|
|
|
k = 0.5625-0.0625 0.6875 band energies (ev):
|
|
|
|
11.8485 12.1488 12.8604 14.3379 15.1722 19.6690 24.1246 27.9584
|
|
|
|
k = 0.4375 0.0625 0.5625 band energies (ev):
|
|
|
|
11.0162 12.5398 12.8448 14.1373 14.7775 17.0604 27.0567 30.1886
|
|
|
|
k = 0.3125 0.1875 0.4375 band energies (ev):
|
|
|
|
9.5448 12.7656 13.3941 13.7283 14.8494 15.4860 28.0428 36.3328
|
|
|
|
k =-0.0625 0.8125 0.0625 band energies (ev):
|
|
|
|
10.6342 11.4778 14.9831 15.2542 15.5515 16.6754 28.2871 30.6570
|
|
|
|
k = 0.8125-0.0625 0.9375 band energies (ev):
|
|
|
|
10.8761 11.4875 14.5407 15.2146 15.6754 19.2149 26.0720 28.1076
|
|
|
|
k = 0.6875 0.0625 0.8125 band energies (ev):
|
|
|
|
11.4451 11.8283 13.5001 14.7436 15.4932 21.3485 23.6077 26.7434
|
|
|
|
k = 0.5625 0.1875 0.6875 band energies (ev):
|
|
|
|
11.5139 12.3370 13.1468 14.0667 15.3511 19.3233 22.5146 30.8848
|
|
|
|
k = 0.4375 0.3125 0.5625 band energies (ev):
|
|
|
|
10.6661 13.0789 13.5377 13.6779 15.4066 16.6241 23.0274 36.2594
|
|
|
|
k =-0.0625-0.9375 0.0625 band energies (ev):
|
|
|
|
10.6455 11.3368 15.3625 15.4057 15.6897 18.0742 25.9703 30.0274
|
|
|
|
k =-0.1875-0.8125-0.0625 band energies (ev):
|
|
|
|
10.8831 11.6159 14.1497 15.1016 15.5291 17.7093 28.3002 28.8625
|
|
|
|
k =-0.3125-0.6875-0.1875 band energies (ev):
|
|
|
|
11.1452 12.2085 13.1373 14.2254 15.4687 17.4582 25.2176 32.6432
|
|
|
|
k =-0.0625-0.6875 0.0625 band energies (ev):
|
|
|
|
10.3803 11.7435 14.2365 14.9323 15.3728 15.4861 31.3707 31.9884
|
|
|
|
k =-0.1875-0.5625-0.0625 band energies (ev):
|
|
|
|
9.8531 12.1820 13.4141 14.4205 14.8976 15.5552 30.9724 33.6360
|
|
|
|
k =-0.0625-0.4375 0.0625 band energies (ev):
|
|
|
|
8.3348 12.5013 13.7861 14.1205 14.3291 14.9942 34.9486 37.0540
|
|
|
|
k =-0.1875 0.1875 0.1875 band energies (ev):
|
|
|
|
7.1996 13.0471 13.6201 13.6201 14.6110 14.6110 34.1113 40.6156
|
|
|
|
k =-0.3125 0.3125 0.0625 band energies (ev):
|
|
|
|
8.3418 12.7756 13.5669 13.8808 14.2893 15.1802 32.3214 35.1771
|
|
|
|
k =-0.4375 0.4375-0.0625 band energies (ev):
|
|
|
|
10.1844 12.6005 13.1677 13.9887 14.5013 16.2175 28.6355 31.6223
|
|
|
|
k = 0.4375-0.4375 0.8125 band energies (ev):
|
|
|
|
11.1951 12.6810 13.1980 13.8533 15.1859 17.9636 23.4077 31.8961
|
|
|
|
k = 0.3125-0.3125 0.6875 band energies (ev):
|
|
|
|
11.1206 12.4765 13.2876 13.9250 15.5450 17.7720 23.3562 33.3455
|
|
|
|
k = 0.1875-0.1875 0.5625 band energies (ev):
|
|
|
|
10.0869 12.2944 13.3136 14.1101 15.3759 15.5456 28.5701 35.6808
|
|
|
|
k =-0.1875 0.4375 0.1875 band energies (ev):
|
|
|
|
8.9943 12.6139 13.4926 13.8540 14.8398 15.1341 30.1644 38.0290
|
|
|
|
k =-0.3125 0.5625 0.0625 band energies (ev):
|
|
|
|
10.3981 12.3383 13.0890 14.2999 14.7889 16.2370 28.8924 31.8216
|
|
|
|
k = 0.5625-0.3125 0.9375 band energies (ev):
|
|
|
|
11.6151 12.3386 12.6397 14.3935 15.1325 18.3779 25.7515 29.0908
|
|
|
|
k = 0.4375-0.1875 0.8125 band energies (ev):
|
|
|
|
11.7809 12.0606 12.9571 14.3428 15.4447 20.2779 22.8350 30.1583
|
|
|
|
k = 0.3125-0.0625 0.6875 band energies (ev):
|
|
|
|
11.1310 12.0846 13.0303 14.6233 15.1752 17.2963 27.5800 30.5468
|
|
|
|
k =-0.1875 0.6875 0.1875 band energies (ev):
|
|
|
|
10.8545 11.9745 13.4169 14.4323 15.5407 16.7121 27.2444 32.1903
|
|
|
|
k = 0.6875-0.1875 1.0625 band energies (ev):
|
|
|
|
11.3052 11.8883 13.3356 14.8357 15.4790 18.9402 26.5939 28.9531
|
|
|
|
k = 0.5625-0.0625 0.9375 band energies (ev):
|
|
|
|
11.5965 12.2371 12.8680 14.5802 15.6682 22.3712 24.1899 26.9105
|
|
|
|
k = 0.4375 0.0625 0.8125 band energies (ev):
|
|
|
|
11.7213 12.2383 12.7026 14.5507 15.4585 20.2611 24.7716 28.3023
|
|
|
|
k =-0.1875-1.0625 0.1875 band energies (ev):
|
|
|
|
11.0865 11.6070 14.1369 15.0177 15.5697 20.0688 25.4817 26.5221
|
|
|
|
k =-0.3125-0.9375 0.0625 band energies (ev):
|
|
|
|
11.2581 11.7888 13.6430 14.8815 15.6698 20.7227 25.8779 26.6141
|
|
|
|
k =-0.1875-0.8125 0.1875 band energies (ev):
|
|
|
|
11.0910 11.7289 13.8203 14.7667 15.5995 18.3649 26.2347 28.8577
|
|
|
|
k =-0.3125 0.3125 0.3125 band energies (ev):
|
|
|
|
9.1975 13.0378 13.5328 13.5328 14.9998 14.9998 27.7537 39.4167
|
|
|
|
k =-0.4375 0.4375 0.1875 band energies (ev):
|
|
|
|
10.2131 12.9237 13.2550 13.6807 14.8727 16.0595 26.2469 34.6498
|
|
|
|
k = 0.4375-0.4375 1.0625 band energies (ev):
|
|
|
|
11.5136 12.5196 12.7664 14.1435 14.9167 18.1432 25.4635 28.8911
|
|
|
|
k = 0.3125-0.3125 0.9375 band energies (ev):
|
|
|
|
11.7261 11.9302 13.2149 14.5196 15.2983 21.2252 22.7951 27.1925
|
|
|
|
k =-0.3125 0.5625 0.3125 band energies (ev):
|
|
|
|
10.5534 12.9018 13.3343 13.6750 15.4939 16.1935 24.4977 36.5885
|
|
|
|
k = 0.5625-0.3125 1.1875 band energies (ev):
|
|
|
|
11.3870 12.4028 13.0414 14.0795 15.3503 18.3650 23.5990 32.0710
|
|
|
|
k = 0.4375-0.1875 1.0625 band energies (ev):
|
|
|
|
11.7986 12.0888 12.8839 14.5088 15.4612 21.6469 23.1574 27.3557
|
|
|
|
k =-0.3125-1.1875 0.3125 band energies (ev):
|
|
|
|
11.5282 12.1146 13.2402 14.2412 15.4557 19.7427 22.6193 29.9670
|
|
|
|
k =-0.4375 0.4375 0.4375 band energies (ev):
|
|
|
|
10.3671 13.3502 13.3502 14.4615 15.4395 15.4395 22.8778 38.4366
|
|
|
|
k = 0.4375-0.4375 1.3125 band energies (ev):
|
|
|
|
10.8376 12.9772 13.5721 13.7457 15.4176 17.3374 22.1859 35.1668
|
|
|
|
the Fermi energy is 15.3379 ev
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.76s CPU 0.77s WALL ( 1 calls)
|
|
electrons : 1.49s CPU 1.50s 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 : 1.48s CPU 1.50s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newd : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
cegterg : 1.33s CPU 1.34s WALL ( 124 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.82s CPU 0.83s WALL ( 1745 calls)
|
|
s_psi : 0.03s CPU 0.03s WALL ( 1745 calls)
|
|
g_psi : 0.05s CPU 0.04s WALL ( 1501 calls)
|
|
cdiaghg : 0.40s CPU 0.38s WALL ( 1621 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.04s CPU 0.03s WALL ( 1745 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.03s WALL ( 1745 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
fftw : 0.55s CPU 0.55s WALL ( 16694 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
|
|
|
|
PWSCF : 2.59s CPU 2.64s WALL
|
|
|
|
|
|
This run was terminated on: 7:45:17 25Mar2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|