mirror of https://gitlab.com/QEF/q-e.git
227 lines
8.8 KiB
Plaintext
227 lines
8.8 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:36:17
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Ultrasoft (Vanderbilt) Pseudopotentials and 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.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 (tetrahedron method)
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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) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), 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 1.1250000), 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 0.10 secs
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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 = 1.96E-04, avg # of iterations = 1.6
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total cpu time spent up to now is 0.26 secs
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total energy = -4.19788653 Ry
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Harris-Foulkes estimate = -4.19870413 Ry
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estimated scf accuracy < 0.00581982 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 = 1.94E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.32 secs
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total energy = -4.19789372 Ry
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Harris-Foulkes estimate = -4.19792315 Ry
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estimated scf accuracy < 0.00044876 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 = 1.50E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 0.38 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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-2.7445 16.7406 20.1771 20.1771 24.1690 24.1690
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k =-0.3750 0.3750-0.1250 ( 100 PWs) bands (ev):
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-0.4021 10.5614 15.0556 20.2767 22.2913 22.3003
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k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev):
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3.0017 5.2341 16.0306 17.3376 19.1698 23.3101
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k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev):
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-1.5659 13.6727 17.3076 18.8449 20.1230 22.7011
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k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev):
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0.7471 11.5534 13.9808 15.3781 16.8410 20.9932
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k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev):
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5.1662 7.3397 9.7851 12.0705 20.3567 24.5642
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k = 0.3750 0.1250 0.6250 ( 103 PWs) bands (ev):
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1.8809 8.4251 12.9743 15.1024 21.3097 23.4573
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k =-0.1250-0.8750 0.1250 ( 104 PWs) bands (ev):
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4.0809 8.6636 10.5445 14.4172 15.7395 20.0590
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k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
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0.7459 7.4132 19.3046 19.3046 21.2993 21.2993
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k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev):
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4.1093 6.2820 10.9018 16.3650 18.2351 26.3727
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the Fermi energy is 8.5254 ev
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! total energy = -4.19789859 Ry
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Harris-Foulkes estimate = -4.19789850 Ry
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estimated scf accuracy < 0.00000034 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.92876862 Ry
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hartree contribution = 0.00969363 Ry
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xc contribution = -1.63452631 Ry
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ewald contribution = -5.50183453 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 : 0.47s CPU time, 0.56s wall time
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init_run : 0.09s CPU
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electrons : 0.28s CPU
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electrons : 0.28s CPU
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c_bands : 0.19s CPU ( 4 calls, 0.048 s avg)
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sum_band : 0.08s CPU ( 4 calls, 0.019 s avg)
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v_of_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
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v_h : 0.00s CPU ( 4 calls, 0.000 s avg)
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v_xc : 0.01s 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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c_bands : 0.19s CPU ( 4 calls, 0.048 s avg)
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init_us_2 : 0.01s CPU ( 90 calls, 0.000 s avg)
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cegterg : 0.19s CPU ( 40 calls, 0.005 s avg)
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sum_band : 0.08s CPU ( 4 calls, 0.019 s avg)
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wfcrot : 0.03s CPU ( 10 calls, 0.003 s avg)
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cegterg : 0.19s CPU ( 40 calls, 0.005 s avg)
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h_psi : 0.16s 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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overlap : 0.01s CPU ( 64 calls, 0.000 s avg)
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diaghg : 0.03s CPU ( 94 calls, 0.000 s avg)
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update : 0.00s CPU ( 64 calls, 0.000 s avg)
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last : 0.00s CPU ( 40 calls, 0.000 s avg)
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h_psi : 0.16s CPU ( 114 calls, 0.001 s avg)
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init : 0.00s CPU ( 114 calls, 0.000 s avg)
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firstfft : 0.07s CPU ( 634 calls, 0.000 s avg)
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secondfft : 0.07s CPU ( 634 calls, 0.000 s avg)
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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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ccalbec : 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 : 0.15s 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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