mirror of https://gitlab.com/QEF/q-e.git
222 lines
8.2 KiB
Plaintext
222 lines
8.2 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 6:57
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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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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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unit-cell volume = 105.4688 (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 = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 7.500000 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 Al read from file Al.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 107, 6)
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NL pseudopotentials 0.01 Mb ( 107, 4)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.04 Mb ( 107, 24)
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Each subspace H/S matrix 0.01 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
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Arrays for rho mixing 0.41 Mb ( 3375, 8)
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Initial potential from superposition of free atoms
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starting charge 2.99794, renormalised to 3.00000
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Starting wfc are 9 atomic wfcs
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total cpu time spent up to now is 0.04 secs
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per-process dynamical memory: 1.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.6
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.00E-04, avg # of iterations = 1.6
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total cpu time spent up to now is 0.09 secs
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total energy = -4.18500261 Ry
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Harris-Foulkes estimate = -4.18576893 Ry
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estimated scf accuracy < 0.00592792 Ry
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iteration # 2 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.98E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.12 secs
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total energy = -4.18500165 Ry
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Harris-Foulkes estimate = -4.18502952 Ry
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estimated scf accuracy < 0.00046601 Ry
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iteration # 3 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.55E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 0.14 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
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-2.7428 16.7433 20.1797 20.1797 24.1725 24.1725
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k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
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-1.5642 13.6752 17.3100 18.8472 20.1257 22.7028
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k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
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0.7488 11.5558 13.9823 15.3804 16.8439 20.9948
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k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
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4.0829 8.6646 10.5473 14.4195 15.7422 20.0605
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k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
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-0.4004 10.5637 15.0576 20.2795 22.2934 22.3026
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k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
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1.8827 8.4274 12.9758 15.1048 21.3124 23.4599
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k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
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5.1682 7.3419 9.7864 12.0729 20.3594 24.5664
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k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
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4.1110 6.2843 10.9033 16.3673 18.2374 26.3753
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k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
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0.7476 7.4154 19.3071 19.3071 21.3018 21.3018
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k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
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3.0034 5.2362 16.0324 17.3400 19.1722 23.3127
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the Fermi energy is 8.3445 ev
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! total energy = -4.18500453 Ry
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Harris-Foulkes estimate = -4.18500445 Ry
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estimated scf accuracy < 0.00000027 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.94325138 Ry
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hartree contribution = 0.01025271 Ry
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xc contribution = -1.63498934 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = -0.00168475 Ry
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convergence has been achieved in 3 iterations
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Writing output data file pwscf.save
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PWSCF : 0.20s CPU time, 0.23s wall time
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init_run : 0.02s CPU
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electrons : 0.09s CPU
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.07s CPU ( 4 calls, 0.018 s avg)
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sum_band : 0.02s CPU ( 4 calls, 0.004 s avg)
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v_of_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
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mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 90 calls, 0.000 s avg)
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cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
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Called by *egterg:
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h_psi : 0.06s CPU ( 114 calls, 0.001 s avg)
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g_psi : 0.00s CPU ( 64 calls, 0.000 s avg)
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cdiaghg : 0.01s CPU ( 94 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 114 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 114 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 13 calls, 0.000 s avg)
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cft3s : 0.06s CPU ( 1508 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 130 calls, 0.000 s avg)
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