mirror of https://gitlab.com/QEF/q-e.git
381 lines
14 KiB
Plaintext
381 lines
14 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:32:37
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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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Waiting for input...
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 = 8 local-TF 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 Ni.pz-nd-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 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 1.91 Mb ( 15625, 8)
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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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total cpu time spent up to now is 0.87 secs
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per-process dynamical memory: 7.6 Mb
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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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total cpu time spent up to now is 1.08 secs
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total energy = -85.43798053 Ry
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Harris-Foulkes estimate = -85.36640314 Ry
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estimated scf accuracy < 0.92028035 Ry
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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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ethr = 9.20E-03, avg # of iterations = 1.1
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total cpu time spent up to now is 1.22 secs
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total energy = -85.68728704 Ry
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Harris-Foulkes estimate = -85.63182716 Ry
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estimated scf accuracy < 0.14325367 Ry
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total magnetization = 1.13 Bohr mag/cell
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absolute magnetization = 1.21 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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ethr = 1.43E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.000E+00 0.750E-04
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total cpu time spent up to now is 1.37 secs
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total energy = -85.71486528 Ry
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Harris-Foulkes estimate = -85.70014117 Ry
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estimated scf accuracy < 0.03872169 Ry
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total magnetization = 0.70 Bohr mag/cell
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absolute magnetization = 0.88 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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ethr = 3.87E-04, avg # of iterations = 1.4
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total cpu time spent up to now is 1.52 secs
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total energy = -85.71856129 Ry
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Harris-Foulkes estimate = -85.72065420 Ry
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estimated scf accuracy < 0.00935707 Ry
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total magnetization = 0.56 Bohr mag/cell
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absolute magnetization = 0.62 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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ethr = 9.36E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 1.67 secs
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total energy = -85.72321988 Ry
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Harris-Foulkes estimate = -85.72364817 Ry
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estimated scf accuracy < 0.00107189 Ry
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total magnetization = 0.74 Bohr mag/cell
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absolute magnetization = 0.79 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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ethr = 1.07E-05, avg # of iterations = 1.4
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total cpu time spent up to now is 1.83 secs
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total energy = -85.72339828 Ry
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Harris-Foulkes estimate = -85.72339573 Ry
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estimated scf accuracy < 0.00000813 Ry
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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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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.13E-08, avg # of iterations = 2.0
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52 2.000000 -2.000000 -2.000000 0.485376E-02 -0.369306E-18
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53 2.000000 2.000000 -2.000000 0.485376E-02 0.188291E-17
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54 -2.000000 -2.000000 -2.000000 0.485376E-02 0.205083E-17
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55 2.000000 -2.000000 2.000000 0.485376E-02 0.153607E-17
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56 -2.000000 2.000000 -2.000000 0.485376E-02 -0.203523E-17
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57 2.000000 2.000000 2.000000 0.485376E-02 -0.265601E-17
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58 -2.000000 -2.000000 2.000000 0.485376E-02 -0.208722E-17
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59 -2.000000 2.000000 2.000000 0.485376E-02 -0.130258E-17
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total cpu time spent up to now is 1.98 secs
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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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6.3748 12.4378 12.7328 12.7328 13.8391 13.8391 37.2306 41.0668
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43.4113
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k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
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9.2055 12.0607 12.6970 13.0395 13.7422 14.7845 28.9043 34.6219
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41.7707
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k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.3037 12.3166 12.8640 13.0987 14.6703 16.6315 22.1065 35.6775
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38.1888
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k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
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7.9447 11.9815 12.9286 13.0723 13.6674 14.1608 33.2110 38.4339
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38.7921
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k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
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10.0135 11.3045 12.9383 13.7120 14.5658 14.8881 29.9534 33.4462
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34.2668
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.0399 11.3663 12.4808 13.8992 14.6525 20.4136 23.8799 27.7785
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30.1427
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k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
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10.6940 11.8160 12.2431 13.4377 14.3024 16.5377 25.7640 31.6193
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34.9272
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k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
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10.3596 10.8359 13.8889 14.3639 14.7572 17.9867 26.7272 28.0810
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31.8604
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k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
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9.6584 12.6902 12.6902 13.2183 14.4199 14.4199 24.6748 38.8449
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41.6262
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k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
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11.0760 11.7361 12.4054 13.4398 14.3580 19.0762 22.8046 29.0403
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36.4039
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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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6.4365 13.2089 13.5287 13.5287 14.5893 14.5893 37.3662 41.0789
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43.5294
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k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
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9.3439 12.7254 13.4172 13.7963 14.5353 15.5688 29.1557 34.7853
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41.8196
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k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.8009 12.9443 13.5986 13.6509 15.5221 17.0802 22.5331 35.7965
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38.3363
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k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
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8.0204 12.7123 13.6836 13.8660 14.4245 14.9382 33.4080 38.5930
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38.8735
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k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
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10.2525 11.9871 13.5721 14.5121 15.3840 15.5712 30.1588 33.6287
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34.4022
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.5581 11.9906 13.1341 14.6365 15.5403 20.7569 24.1563 28.0293
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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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11.0641 12.4022 12.9271 14.1793 15.1318 17.1389 26.0478 31.8046
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35.0924
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k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
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10.8282 11.4934 14.5917 15.1540 15.6324 18.3028 27.0254 28.2531
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31.9595
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k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
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9.9853 13.4261 13.4261 13.5632 15.2510 15.2510 25.0140 38.8322
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41.7800
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k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
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11.6398 12.2595 13.0571 14.1759 15.2169 19.4761 23.1574 29.2602
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36.5522
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the Fermi energy is 15.3058 ev
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! total energy = -85.72339896 Ry
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Harris-Foulkes estimate = -85.72339881 Ry
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estimated scf accuracy < 0.00000050 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 0.30105820 Ry
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hartree contribution = 14.33842308 Ry
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xc contribution = -29.60889390 Ry
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ewald contribution = -70.75404435 Ry
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smearing contrib. (-TS) = 0.00005802 Ry
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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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convergence has been achieved in 7 iterations
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Writing output data file pwscf.save
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PWSCF : 2.09s CPU time, 2.14s wall time
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init_run : 0.79s CPU
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electrons : 1.12s CPU
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Called by init_run:
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wfcinit : 0.03s CPU
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potinit : 0.01s CPU
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Called by electrons:
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c_bands : 0.55s CPU ( 7 calls, 0.078 s avg)
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sum_band : 0.33s CPU ( 7 calls, 0.048 s avg)
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v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
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newd : 0.16s CPU ( 8 calls, 0.020 s avg)
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mix_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
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Called by c_bands:
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init_us_2 : 0.02s CPU ( 300 calls, 0.000 s avg)
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cegterg : 0.51s CPU ( 140 calls, 0.004 s avg)
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Called by *egterg:
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h_psi : 0.40s CPU ( 423 calls, 0.001 s avg)
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s_psi : 0.01s CPU ( 423 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 263 calls, 0.000 s avg)
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cdiaghg : 0.06s CPU ( 403 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 423 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 563 calls, 0.000 s avg)
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cft3 : 0.04s CPU ( 112 calls, 0.000 s avg)
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cft3s : 0.37s CPU ( 7468 calls, 0.000 s avg)
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interpolate : 0.01s CPU ( 30 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
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