mirror of https://gitlab.com/QEF/q-e.git
316 lines
11 KiB
Plaintext
316 lines
11 KiB
Plaintext
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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:12
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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HOST : @host@
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ARCH : x86_64
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CC : cc
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CPP : cpp
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F90 : mpif90
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F77 : gfortran
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DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
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BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
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LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
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FFT LIBS :
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MASS LIBS :
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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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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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Atomic positions and unit cell read from directory:
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./sic.save/
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file C.UPF: wavefunction(s) 3d renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 559 559 187 8801 8801 1591
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 8.237000 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 alat)
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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/alat)
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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 Si read from file:
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./Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
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k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
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k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
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k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
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k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
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k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
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k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
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k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
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k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
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k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
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k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
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k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
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k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
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Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
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NL pseudopotentials 0.14 Mb ( 1113, 8)
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Each V/rho on FFT grid 0.41 Mb ( 27000)
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Each G-vector array 0.07 Mb ( 8801)
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G-vector shells 0.00 Mb ( 140)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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The potential is recalculated from file :
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./sic.save/charge-density.dat
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Starting wfc are 13 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-12, avg # of iterations = 12.6
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total cpu time spent up to now is 3.7 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
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-5.9722 9.4063 9.4063 9.4063
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k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k =-0.6667 0.6667-0.6667 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k = 0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-0.3333 1.0000-0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k = 0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.0000 1.3333 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-0.3333-0.3333 0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k =-0.6667 0.0000 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-1.0000 0.3333-0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.0000 0.0000 0.6667 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k =-0.6667 0.6667-0.0000 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.0000 0.6667 0.6667 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-0.6667-0.6667 0.6667 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k =-1.0000-0.3333 0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-1.3333 0.0000 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-0.3333-0.3333 1.0000 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-1.0000 0.3333 0.3333 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k = 0.0000 0.0000 1.3333 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k =-0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev):
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-1.2165 2.3102 3.6634 7.1810
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k =-0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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the Fermi energy is 9.6354 ev
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Writing output data file sic.save
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init_run : 0.27s CPU 0.14s WALL ( 1 calls)
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electrons : 6.95s CPU 3.49s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 6.95s CPU 3.49s WALL ( 1 calls)
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v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls)
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cegterg : 5.45s CPU 2.74s WALL ( 27 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 6.46s CPU 3.24s WALL ( 395 calls)
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g_psi : 0.06s CPU 0.03s WALL ( 341 calls)
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cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls)
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Called by h_psi:
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add_vuspsi : 0.04s CPU 0.02s WALL ( 395 calls)
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General routines
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calbec : 0.04s CPU 0.02s WALL ( 395 calls)
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fft : 0.01s CPU 0.00s WALL ( 3 calls)
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fftw : 5.94s CPU 2.96s WALL ( 3458 calls)
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davcio : 0.00s CPU 0.00s WALL ( 27 calls)
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Parallel routines
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fft_scatter : 0.14s CPU 0.11s WALL ( 3461 calls)
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PWSCF : 7.40s CPU 3.71s WALL
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This run was terminated on: 12:43:16 21Jun2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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