2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:34: 3
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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2007-08-03 23:47:44 +08:00
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Current dimensions of program pwscf are:
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2007-12-04 00:29:30 +08:00
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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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2007-08-03 23:47:44 +08:00
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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= 9
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 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 = 4 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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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 NiUS.RRKJ3.UPF
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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2007-12-04 00:29:30 +08:00
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Generated by new atomic code, or converted to UPF format
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2007-08-03 23:47:44 +08:00
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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= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
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k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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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, 9)
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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 0.08 Mb ( 144, 36)
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Each subspace H/S matrix 0.02 Mb ( 36, 36)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
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Arrays for rho mixing 0.95 Mb ( 15625, 4)
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Check: negative/imaginary core charge= -0.000015 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99966, renormalised to 10.00000
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Starting wfc are 6 atomic + 3 random wfc
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 2.89 secs
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2007-08-03 23:47:44 +08:00
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.5
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 3.50 secs
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2007-08-03 23:47:44 +08:00
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total energy = -85.30576897 Ry
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Harris-Foulkes estimate = -85.36640406 Ry
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2007-12-04 00:29:30 +08:00
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estimated scf accuracy < 0.92006374 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-12-04 00:29:30 +08:00
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ethr = 9.20E-03, avg # of iterations = 1.9
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 3.97 secs
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total energy = -85.52438601 Ry
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Harris-Foulkes estimate = -85.85718288 Ry
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estimated scf accuracy < 1.00762774 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 0.70 Bohr mag/cell
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absolute magnetization = 0.77 Bohr mag/cell
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-12-04 00:29:30 +08:00
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ethr = 9.20E-03, avg # of iterations = 1.0
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 4.39 secs
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total energy = -85.70688824 Ry
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Harris-Foulkes estimate = -85.67489888 Ry
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estimated scf accuracy < 0.04600512 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 1.01 Bohr mag/cell
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absolute magnetization = 1.11 Bohr mag/cell
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-09-06 17:59:46 +08:00
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ethr = 4.60E-04, avg # of iterations = 1.3
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 4.83 secs
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total energy = -85.72318878 Ry
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Harris-Foulkes estimate = -85.72298926 Ry
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estimated scf accuracy < 0.00053052 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-12-04 00:29:30 +08:00
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ethr = 5.31E-06, avg # of iterations = 2.4
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 5.31 secs
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total energy = -85.72335009 Ry
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Harris-Foulkes estimate = -85.72327659 Ry
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estimated scf accuracy < 0.00007879 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-12-04 00:29:30 +08:00
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ethr = 7.88E-07, avg # of iterations = 1.5
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 5.77 secs
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total energy = -85.72339534 Ry
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2007-08-03 23:47:44 +08:00
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Harris-Foulkes estimate = -85.72337182 Ry
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2007-12-04 00:29:30 +08:00
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estimated scf accuracy < 0.00008940 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 0.72 Bohr mag/cell
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absolute magnetization = 0.78 Bohr mag/cell
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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2007-12-04 00:29:30 +08:00
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ethr = 7.88E-07, avg # of iterations = 1.3
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2007-08-03 23:47:44 +08:00
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 6.20 secs
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2007-08-03 23:47:44 +08:00
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total energy = -85.72340019 Ry
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2007-12-04 00:29:30 +08:00
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Harris-Foulkes estimate = -85.72339242 Ry
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estimated scf accuracy < 0.00001584 Ry
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2007-08-03 23:47:44 +08:00
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total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.58E-07, avg # of iterations = 1.0
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2007-12-04 00:29:30 +08:00
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total cpu time spent up to now is 6.61 secs
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2007-08-03 23:47:44 +08:00
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End of self-consistent calculation
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------ SPIN UP ------------
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k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
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6.3757 12.4374 12.7324 12.7324 13.8400 13.8400 37.2314 41.0678
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2007-12-04 00:29:30 +08:00
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43.4121
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2007-08-03 23:47:44 +08:00
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k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
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9.2062 12.0605 12.6972 13.0397 13.7424 14.7848 28.9049 34.6227
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41.7716
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k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.3037 12.3172 12.8644 13.0988 14.6704 16.6321 22.1067 35.6784
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38.1897
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k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
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2007-12-04 00:29:30 +08:00
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7.9456 11.9812 12.9287 13.0720 13.6678 14.1615 33.2117 38.4347
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2007-08-03 23:47:44 +08:00
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38.7931
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k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
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2007-12-04 00:29:30 +08:00
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10.0143 11.3043 12.9386 13.7120 14.5663 14.8883 29.9541 33.4471
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2007-08-03 23:47:44 +08:00
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34.2676
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.0407 11.3663 12.4806 13.9000 14.6520 20.4142 23.8805 27.7793
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30.1435
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k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
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10.6944 11.8163 12.2432 13.4381 14.3024 16.5380 25.7646 31.6201
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34.9281
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k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
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10.3605 10.8357 13.8886 14.3644 14.7570 17.9873 26.7282 28.0817
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31.8613
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k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
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9.6588 12.6904 12.6904 13.2187 14.4201 14.4201 24.6753 38.8460
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41.6270
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k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
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11.0759 11.7370 12.4052 13.4404 14.3578 19.0768 22.8050 29.0411
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36.4048
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------ SPIN DOWN ----------
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k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
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6.4358 13.2127 13.5326 13.5326 14.5924 14.5924 37.3660 41.0779
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43.5290
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k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
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2007-12-04 00:29:30 +08:00
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9.3436 12.7284 13.4204 13.7997 14.5390 15.5724 29.1562 34.7852
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2007-08-03 23:47:44 +08:00
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41.8188
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k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.8029 12.9466 13.6018 13.6532 15.5262 17.0820 22.5348 35.7961
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38.3361
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k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
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8.0197 12.7158 13.6870 13.8698 14.4280 14.9416 33.4082 38.5929
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38.8728
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k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
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10.2527 11.9903 13.5748 14.5159 15.3878 15.5745 30.1590 33.6286
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34.4020
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.5598 11.9935 13.1371 14.6396 15.5448 20.7580 24.1570 28.0297
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30.3197
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k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
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11.0651 12.4047 12.9302 14.1825 15.1358 17.1416 26.0485 31.8046
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35.0923
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k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
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10.8297 11.4964 14.5949 15.1574 15.6367 18.3039 27.0260 28.2531
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31.9590
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k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
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9.9861 13.4293 13.4293 13.5643 15.2549 15.2549 25.0151 38.8309
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41.7799
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k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
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11.6421 12.2613 13.0601 14.1790 15.2211 19.4775 23.1586 29.2605
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36.5520
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the Fermi energy is 15.3101 ev
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! total energy = -85.72339899 Ry
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Harris-Foulkes estimate = -85.72339895 Ry
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estimated scf accuracy < 0.00000010 Ry
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The total energy is the sum of the following terms:
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2007-12-04 00:29:30 +08:00
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one-electron contribution = 0.30282299 Ry
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|
hartree contribution = 14.33590302 Ry
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|
xc contribution = -29.60811382 Ry
|
2007-08-03 23:47:44 +08:00
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|
ewald contribution = -70.75404435 Ry
|
2007-12-04 00:29:30 +08:00
|
|
|
smearing contrib. (-TS) = 0.00003318 Ry
|
2007-08-03 23:47:44 +08:00
|
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|
total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.78 Bohr mag/cell
|
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|
2007-08-14 18:18:06 +08:00
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convergence has been achieved in 8 iterations
|
2007-08-03 23:47:44 +08:00
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Writing output data file pwscf.save
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|
2007-12-04 00:29:30 +08:00
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PWSCF : 6.75s CPU time, 7.33s wall time
|
2007-08-03 23:47:44 +08:00
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|
2007-12-04 00:29:30 +08:00
|
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|
init_run : 2.54s CPU
|
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|
electrons : 3.72s CPU
|
2007-08-03 23:47:44 +08:00
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|
2007-12-04 00:29:30 +08:00
|
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|
electrons : 3.72s CPU
|
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|
c_bands : 1.67s CPU ( 8 calls, 0.208 s avg)
|
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|
sum_band : 1.11s CPU ( 8 calls, 0.139 s avg)
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|
v_of_rho : 0.30s CPU ( 9 calls, 0.033 s avg)
|
2007-09-06 17:59:46 +08:00
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|
v_h : 0.02s CPU ( 9 calls, 0.002 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
v_xc : 0.28s CPU ( 9 calls, 0.031 s avg)
|
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|
|
newd : 0.57s CPU ( 9 calls, 0.064 s avg)
|
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|
mix_rho : 0.06s CPU ( 8 calls, 0.007 s avg)
|
2007-08-03 23:47:44 +08:00
|
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|
2007-12-04 00:29:30 +08:00
|
|
|
c_bands : 1.67s CPU ( 8 calls, 0.208 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
init_us_2 : 0.07s CPU ( 340 calls, 0.000 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
cegterg : 1.54s CPU ( 160 calls, 0.010 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
sum_band : 1.11s CPU ( 8 calls, 0.139 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
becsum : 0.01s CPU ( 160 calls, 0.000 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
addusdens : 0.66s CPU ( 8 calls, 0.082 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
wfcrot : 0.07s CPU ( 20 calls, 0.003 s avg)
|
|
|
|
cegterg : 1.54s CPU ( 160 calls, 0.010 s avg)
|
|
|
|
h_psi : 1.00s CPU ( 478 calls, 0.002 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
g_psi : 0.02s CPU ( 298 calls, 0.000 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
overlap : 0.08s CPU ( 298 calls, 0.000 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
diaghg : 0.30s CPU ( 458 calls, 0.001 s avg)
|
|
|
|
update : 0.04s CPU ( 298 calls, 0.000 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
last : 0.03s CPU ( 160 calls, 0.000 s avg)
|
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
h_psi : 1.00s CPU ( 478 calls, 0.002 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
init : 0.00s CPU ( 478 calls, 0.000 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
firstfft : 0.40s CPU ( 3462 calls, 0.000 s avg)
|
|
|
|
secondfft : 0.40s CPU ( 3462 calls, 0.000 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
add_vuspsi : 0.06s CPU ( 478 calls, 0.000 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
s_psi : 0.07s CPU ( 478 calls, 0.000 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
General routines
|
2007-12-04 00:29:30 +08:00
|
|
|
ccalbec : 0.10s CPU ( 638 calls, 0.000 s avg)
|
|
|
|
cft3 : 0.22s CPU ( 127 calls, 0.002 s avg)
|
|
|
|
cft3s : 0.88s CPU ( 8398 calls, 0.000 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
interpolate : 0.07s CPU ( 34 calls, 0.002 s avg)
|
|
|
|
davcio : 0.00s CPU ( 500 calls, 0.000 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|