mirror of https://gitlab.com/QEF/q-e.git
232 lines
8.6 KiB
Plaintext
232 lines
8.6 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 0.05 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 0.10 secs
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total energy = -4.18546775 Ry
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Harris-Foulkes estimate = -4.18623765 Ry
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estimated scf accuracy < 0.00592948 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 = -4.18546680 Ry
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Harris-Foulkes estimate = -4.18549482 Ry
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estimated scf accuracy < 0.00046557 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 0.15 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 16.7431 20.1796 20.1796 24.1723 24.1723
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k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
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-1.5642 13.6751 17.3099 18.8471 20.1255 22.7027
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k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
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0.7487 11.5557 13.9822 15.3802 16.8437 20.9947
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k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
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4.0828 8.6646 10.5472 14.4194 15.7420 20.0604
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k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
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-0.4004 10.5636 15.0575 20.2794 22.2933 22.3024
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k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
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1.8826 8.4273 12.9757 15.1047 21.3122 23.4598
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k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
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5.1681 7.3418 9.7864 12.0728 20.3592 24.5663
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k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
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4.1109 6.2842 10.9033 16.3672 18.2373 26.3752
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k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
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0.7475 7.4153 19.3070 19.3070 21.3017 21.3017
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k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
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3.0033 5.2361 16.0323 17.3399 19.1721 23.3126
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the Fermi energy is 8.3513 ev
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! total energy = -4.18546970 Ry
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Harris-Foulkes estimate = -4.18546962 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 = 2.94161263 Ry
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hartree contribution = 0.01022670 Ry
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xc contribution = -1.63496632 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = -0.00050817 Ry
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convergence has been achieved in 3 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -14.54
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-0.00009887 0.00000000 0.00000000 -14.54 0.00 0.00
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0.00000000 -0.00009887 0.00000000 0.00 -14.54 0.00
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0.00000000 0.00000000 -0.00009887 0.00 0.00 -14.54
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Writing output data file pwscf.save
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PWSCF : 0.22s CPU time, 0.24s wall time
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init_run : 0.02s CPU
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electrons : 0.10s CPU
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stress : 0.01s 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 : 0.08s CPU ( 4 calls, 0.020 s avg)
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sum_band : 0.01s 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 : 0.01s CPU ( 100 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 : 0.07s 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 ( 124 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 16 calls, 0.000 s avg)
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cft3s : 0.07s CPU ( 1508 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 140 calls, 0.000 s avg)
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