mirror of https://gitlab.com/QEF/q-e.git
308 lines
12 KiB
Plaintext
308 lines
12 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:38:36
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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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.7300 a.u.
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unit-cell volume = 76.2053 (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 = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-09
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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)= 6.730000 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 Cu read from file Cu.pz-d-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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G cutoff = 114.7283 ( 1243 G-vectors) FFT grid: ( 16, 16, 16)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10)
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NL pseudopotentials 0.03 Mb ( 169, 13)
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Each V/rho on FFT grid 0.06 Mb ( 4096)
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Each G-vector array 0.01 Mb ( 1243)
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G-vector shells 0.00 Mb ( 39)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.10 Mb ( 169, 40)
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Each subspace H/S matrix 0.02 Mb ( 40, 40)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
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Arrays for rho mixing 0.50 Mb ( 4096, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004424
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starting charge 10.99968, renormalised to 11.00000
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negative rho (up, down): 0.442E-02 0.000E+00
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Starting wfc are 6 atomic + 4 random wfc
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total cpu time spent up to now is 0.33 secs
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per-process dynamical memory: 3.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.9
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negative rho (up, down): 0.415E-02 0.000E+00
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total cpu time spent up to now is 0.40 secs
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total energy = -87.73064963 Ry
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Harris-Foulkes estimate = -87.90579250 Ry
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estimated scf accuracy < 0.23850211 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.437E-02 0.000E+00
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total cpu time spent up to now is 0.45 secs
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total energy = -87.81189141 Ry
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Harris-Foulkes estimate = -87.90307761 Ry
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estimated scf accuracy < 0.18245250 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.440E-02 0.000E+00
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total cpu time spent up to now is 0.49 secs
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total energy = -87.84141937 Ry
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Harris-Foulkes estimate = -87.84192785 Ry
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estimated scf accuracy < 0.00093014 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.46E-06, avg # of iterations = 3.0
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negative rho (up, down): 0.441E-02 0.000E+00
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total cpu time spent up to now is 0.55 secs
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total energy = -87.84176827 Ry
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Harris-Foulkes estimate = -87.84177649 Ry
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estimated scf accuracy < 0.00002929 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.66E-07, avg # of iterations = 1.5
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negative rho (up, down): 0.440E-02 0.000E+00
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total cpu time spent up to now is 0.59 secs
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total energy = -87.84176833 Ry
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Harris-Foulkes estimate = -87.84177014 Ry
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estimated scf accuracy < 0.00000403 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.66E-08, avg # of iterations = 1.1
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negative rho (up, down): 0.440E-02 0.000E+00
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total cpu time spent up to now is 0.64 secs
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total energy = -87.84176891 Ry
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Harris-Foulkes estimate = -87.84176894 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.22E-10, avg # of iterations = 1.5
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negative rho (up, down): 0.440E-02 0.000E+00
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total cpu time spent up to now is 0.68 secs
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total energy = -87.84176892 Ry
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Harris-Foulkes estimate = -87.84176892 Ry
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estimated scf accuracy < 1.3E-09 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.14E-11, avg # of iterations = 1.4
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negative rho (up, down): 0.440E-02 0.000E+00
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52 2.000000 -2.000000 -2.000000 0.689311E-02 0.000000E+00
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53 2.000000 2.000000 -2.000000 0.689311E-02 0.000000E+00
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54 -2.000000 -2.000000 -2.000000 0.689311E-02 0.000000E+00
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55 2.000000 -2.000000 2.000000 0.689311E-02 0.000000E+00
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56 -2.000000 2.000000 -2.000000 0.689311E-02 0.000000E+00
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57 2.000000 2.000000 2.000000 0.689311E-02 0.000000E+00
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58 -2.000000 -2.000000 2.000000 0.689311E-02 0.000000E+00
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59 -2.000000 2.000000 2.000000 0.689311E-02 0.000000E+00
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total cpu time spent up to now is 0.72 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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5.0030 11.1906 11.1906 11.1906 12.0775 12.0775 38.8738 41.0269
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41.0269 41.0269
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k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
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7.1673 10.9451 11.3605 11.3605 12.1694 12.1694 27.5333 38.3812
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38.3812 38.4798
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1117 11.1569 11.1569 12.6908 12.6908 13.4784 18.6386 37.0367
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37.6202 37.6202
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.8058 10.4267 11.6242 11.9070 11.9070 12.3716 32.3487 32.3487
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33.7678 34.5470
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7646 10.3243 11.2573 11.8827 12.7344 15.5291 21.6047 27.6801
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31.3113 35.1388
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6316 10.6700 10.8871 11.7316 12.0789 14.1964 24.5998 26.0320
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35.9060 37.3976
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
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9.2571 9.7018 12.6714 12.8448 12.8448 16.0771 22.1076 28.1921
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28.1921 32.9207
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0250 10.6710 10.6710 12.0454 12.8455 20.9561 20.9561 23.1354
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24.0610 44.6625
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the Fermi energy is 15.2842 ev
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! total energy = -87.84176892 Ry
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Harris-Foulkes estimate = -87.84176892 Ry
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estimated scf accuracy < 4.6E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.24369328 Ry
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hartree contribution = 18.89812210 Ry
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xc contribution = -14.06332981 Ry
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ewald contribution = -82.43214143 Ry
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smearing contrib. (-TS) = -0.00072649 Ry
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convergence has been achieved in 8 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= 98.16
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0.00066725 0.00000000 0.00000000 98.16 0.00 0.00
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0.00000000 0.00066725 0.00000000 0.00 98.16 0.00
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0.00000000 0.00000000 0.00066725 0.00 0.00 98.16
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Writing output data file pwscf.save
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PWSCF : 0.82s CPU time, 0.85s wall time
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init_run : 0.29s CPU
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electrons : 0.39s CPU
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stress : 0.03s 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 : 0.28s CPU ( 8 calls, 0.035 s avg)
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sum_band : 0.07s CPU ( 8 calls, 0.009 s avg)
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v_of_rho : 0.00s CPU ( 9 calls, 0.000 s avg)
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newd : 0.03s CPU ( 9 calls, 0.003 s avg)
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mix_rho : 0.00s CPU ( 8 calls, 0.000 s avg)
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Called by c_bands:
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init_us_2 : 0.01s CPU ( 144 calls, 0.000 s avg)
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cegterg : 0.27s CPU ( 64 calls, 0.004 s avg)
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Called by *egterg:
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h_psi : 0.20s CPU ( 203 calls, 0.001 s avg)
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s_psi : 0.01s CPU ( 203 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 131 calls, 0.000 s avg)
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cdiaghg : 0.05s CPU ( 195 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 203 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 275 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 47 calls, 0.000 s avg)
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cft3s : 0.19s CPU ( 3796 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 208 calls, 0.000 s avg)
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