mirror of https://gitlab.com/QEF/q-e.git
189 lines
7.0 KiB
Plaintext
189 lines
7.0 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:11:43
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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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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Generating pointlists ...
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new r_m : 0.2917
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.4200 a.u.
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unit-cell volume = 102.1296 (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= 12
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 250.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.420000 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 Pt read from file Pt.rel-pz-n-rrkjus.UPF
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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 1277 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 2
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l(4) = 2
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Pt 10.00 79.90000 Pt( 1.00)
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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 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500
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G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.11 Mb ( 580, 12)
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NL pseudopotentials 0.12 Mb ( 290, 26)
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Each V/rho on FFT grid 0.30 Mb ( 19683)
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Each G-vector array 0.05 Mb ( 6855)
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G-vector shells 0.00 Mb ( 119)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.42 Mb ( 580, 48)
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Each subspace H/S matrix 0.04 Mb ( 48, 48)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 12)
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Check: negative/imaginary core charge= -0.000004 0.000000
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The potential is recalculated from file :
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/home/giannozz/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 18 atomic wfcs
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total cpu time spent up to now is 1.26 secs
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per-process dynamical memory: 11.1 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 = 8.1
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total cpu time spent up to now is 1.89 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 band energies (ev):
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7.2728 7.2728 13.2972 13.2972 13.2972 13.2972 14.2908 14.2908
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16.1185 16.1185 16.1185 16.1185
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k =-0.2500 0.2500-0.2500 band energies (ev):
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9.3081 9.3081 13.2365 13.2365 13.4824 13.4824 14.6832 14.6832
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15.9663 15.9663 16.5594 16.5594
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k = 0.5000-0.5000 0.5000 band energies (ev):
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10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034
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17.2990 17.2990 17.9629 17.9629
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k = 0.0000 0.5000 0.0000 band energies (ev):
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10.0109 10.0109 12.0836 12.0836 14.0946 14.0946 15.5834 15.5834
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15.6557 15.6557 16.9101 16.9101
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k = 0.7500-0.2500 0.7500 band energies (ev):
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11.2318 11.2318 12.3531 12.3531 13.8685 13.8685 15.4952 15.4952
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17.7576 17.7576 20.5934 20.5934
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k = 0.5000 0.0000 0.5000 band energies (ev):
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11.6296 11.6296 12.7413 12.7413 13.2274 13.2274 15.0123 15.0123
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16.0285 16.0285 19.4786 19.4786
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k = 0.0000-1.0000 0.0000 band energies (ev):
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10.4414 10.4414 10.8730 10.8730 17.3736 17.3736 17.6769 17.6769
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18.6587 18.6587 19.1028 19.1028
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k =-0.5000-1.0000 0.0000 band energies (ev):
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11.8136 11.8136 12.7585 12.7585 13.0246 13.0246 15.7118 15.7118
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18.0854 18.0854 25.1084 25.1084
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the Fermi energy is 17.8368 ev
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Writing output data file pwscf.save
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PWSCF : 1.98s CPU time, 2.03s wall time
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init_run : 1.19s CPU
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electrons : 0.63s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.01s CPU
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Called by electrons:
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c_bands : 0.63s CPU
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v_of_rho : 0.00s CPU
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newd : 0.06s CPU
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 8 calls, 0.000 s avg)
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cegterg : 0.52s CPU ( 8 calls, 0.065 s avg)
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Called by *egterg:
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h_psi : 0.47s CPU ( 81 calls, 0.006 s avg)
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s_psi : 0.01s CPU ( 81 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 65 calls, 0.000 s avg)
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cdiaghg : 0.03s CPU ( 73 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.03s CPU ( 81 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 81 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 12 calls, 0.000 s avg)
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cft3s : 0.34s CPU ( 3316 calls, 0.000 s avg)
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interpolate : 0.00s CPU ( 4 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
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