2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:30:35
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or 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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2009-07-15 02:02:42 +08:00
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Waiting for input...
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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2008-11-22 00:23:55 +08:00
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2007-08-03 23:47:44 +08:00
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gamma-point specific algorithms are used
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bravais-lattice index = 5
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 707.1068 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 2.00
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number of Kohn-Sham states= 1
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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-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)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.500000 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 -0.288675 0.816497 )
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a(2) = ( 0.000000 0.577350 0.816497 )
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a(3) = ( -0.500000 -0.288675 0.816497 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 -0.577350 0.408248 )
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b(2) = ( 0.000000 1.154701 0.408248 )
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b(3) = ( -1.000000 -0.577350 0.408248 )
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2008-11-22 00:23:55 +08:00
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PseudoPot. # 1 for H read from file H.pz-vbc.UPF
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2007-08-03 23:47:44 +08:00
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Pseudo is Norm-conserving, Zval = 1.0
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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 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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12 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 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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number of k points= 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 = 2.0000000
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G cutoff = 253.3030 ( 5968 G-vectors) FFT grid: ( 32, 32, 32)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 730, 1)
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NL pseudopotentials 0.00 Mb ( 730, 0)
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Each V/rho on FFT grid 0.50 Mb ( 32768)
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Each G-vector array 0.05 Mb ( 5968)
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G-vector shells 0.00 Mb ( 170)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.02 Mb ( 730, 4)
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Each subspace H/S matrix 0.00 Mb ( 4, 4)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
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Arrays for rho mixing 4.00 Mb ( 32768, 8)
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Initial potential from superposition of free atoms
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 0.556E-05 0.000E+00
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Starting wfc are 2 atomic wfcs
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.03 secs
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per-process dynamical memory: 4.3 Mb
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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= 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 = 2.0
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negative rho (up, down): 0.336E-06 0.000E+00
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.05 secs
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2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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total energy = -2.22433807 Ry
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Harris-Foulkes estimate = -2.29126415 Ry
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estimated scf accuracy < 0.12787713 Ry
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2007-08-03 23:47:44 +08:00
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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 = 6.39E-03, avg # of iterations = 1.0
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.06 secs
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2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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total energy = -2.23593185 Ry
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Harris-Foulkes estimate = -2.23619684 Ry
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estimated scf accuracy < 0.00063745 Ry
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2007-08-03 23:47:44 +08:00
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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 = 3.19E-05, avg # of iterations = 2.0
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.08 secs
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2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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total energy = -2.23646866 Ry
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Harris-Foulkes estimate = -2.23646733 Ry
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estimated scf accuracy < 0.00003091 Ry
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2007-08-03 23:47:44 +08:00
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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 = 1.55E-06, avg # of iterations = 1.0
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.09 secs
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2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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total energy = -2.23647141 Ry
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Harris-Foulkes estimate = -2.23646980 Ry
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estimated scf accuracy < 0.00000315 Ry
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2007-08-03 23:47:44 +08:00
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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 = 1.57E-07, avg # of iterations = 2.0
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2009-07-15 02:02:42 +08:00
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58 -3.000000 -0.577350 1.632993 0.652955E-03 0.102484E-18
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59 -1.000000 2.886751 1.632993 0.652955E-03 0.353596E-19
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60 0.000000 -3.464102 0.000000 0.754243E-03 0.334536E-19
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61 -2.000000 -2.309401 1.632993 0.652955E-03 0.427759E-19
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62 3.000000 1.732051 0.000000 0.754243E-03 0.451044E-19
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63 1.000000 2.886751 1.632993 0.652955E-03 0.470142E-19
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64 3.000000 -1.732051 0.000000 0.754243E-03 -0.372678E-19
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65 -1.000000 0.577350 3.265986 0.385958E-03 0.815486E-20
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66 2.000000 -2.309401 1.632993 0.652955E-03 0.423413E-19
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67 3.000000 -0.577350 1.632993 0.652955E-03 0.469883E-19
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68 0.000000 -1.154701 3.265986 0.385958E-03 0.340935E-19
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69 1.000000 0.577350 3.265986 0.385958E-03 0.987263E-20
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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total cpu time spent up to now is 0.10 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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k = 0.0000 0.0000 0.0000 ( 730 PWs) bands (ev):
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-10.2481
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2009-07-15 02:02:42 +08:00
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! total energy = -2.23647190 Ry
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Harris-Foulkes estimate = -2.23647213 Ry
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estimated scf accuracy < 0.00000039 Ry
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2007-08-03 23:47:44 +08:00
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The total energy is the sum of the following terms:
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2009-07-15 02:02:42 +08:00
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one-electron contribution = -2.51661474 Ry
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hartree contribution = 1.35362859 Ry
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xc contribution = -1.29904131 Ry
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ewald contribution = 0.22555555 Ry
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2007-08-03 23:47:44 +08:00
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2007-08-14 18:18:06 +08:00
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convergence has been achieved in 5 iterations
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2007-08-03 23:47:44 +08:00
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Writing output data file pwscf.save
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2008-11-22 00:23:55 +08:00
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2009-07-15 02:02:42 +08:00
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PWSCF : 0.13s CPU time, 0.14s wall time
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2007-08-03 23:47:44 +08:00
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2009-07-15 02:02:42 +08:00
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init_run : 0.01s CPU
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2008-11-22 00:23:55 +08:00
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electrons : 0.07s CPU
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.01s CPU
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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Called by electrons:
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2009-07-15 02:02:42 +08:00
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c_bands : 0.01s CPU ( 5 calls, 0.003 s avg)
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sum_band : 0.01s CPU ( 5 calls, 0.003 s avg)
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2008-11-22 00:23:55 +08:00
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v_of_rho : 0.03s CPU ( 6 calls, 0.004 s avg)
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2009-07-15 02:02:42 +08:00
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mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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Called by c_bands:
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2009-07-15 02:02:42 +08:00
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regterg : 0.01s CPU ( 5 calls, 0.003 s avg)
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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Called by *egterg:
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h_psi : 0.01s CPU ( 14 calls, 0.001 s avg)
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2007-08-03 23:47:44 +08:00
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g_psi : 0.00s CPU ( 8 calls, 0.000 s avg)
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2008-11-22 00:23:55 +08:00
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rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg)
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2007-08-03 23:47:44 +08:00
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2008-11-22 00:23:55 +08:00
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Called by h_psi:
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2007-08-03 23:47:44 +08:00
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General routines
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2009-07-15 02:02:42 +08:00
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cft3 : 0.00s CPU ( 18 calls, 0.000 s avg)
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2008-11-22 00:23:55 +08:00
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cft3s : 0.01s CPU ( 33 calls, 0.000 s avg)
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2007-08-03 23:47:44 +08:00
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davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
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2008-11-22 00:23:55 +08:00
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