mirror of https://gitlab.com/QEF/q-e.git
940 lines
38 KiB
Plaintext
940 lines
38 KiB
Plaintext
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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:48:44
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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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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 379 379 121 6657 6657 1215
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (a.u.)^3
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number of atoms/cell = 3
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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= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 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 ( 1 1 0 0 0 0)
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celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.142069 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.875604 )
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PseudoPot. # 1 for Mg read from file:
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./Mg.pz-n-vbc.UPF
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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 B read from file:
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./B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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Mg 2.00 24.30500 Mg( 1.00)
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B 3.00 10.81100 B ( 1.00)
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24 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 6 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 7 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 7) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 8) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 9) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(10) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(10) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 12 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(12) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 13 inversion
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cryst. s(13) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(14) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(15) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s(17) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(18) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s(19) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s(19) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(20) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s(21) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(22) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(23) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(23) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(24) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_6h(6/mmm)
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there are 12 classes
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the character table:
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E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00
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B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
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B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00
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E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00
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E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00
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A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
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B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00
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B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
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E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00
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E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C6 5 6
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60 deg rotation - cryst. axis [0,0,1]
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2C3 7 8
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120 deg rotation - cryst. axis [0,0,1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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3C2' 4 12 11
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180 deg rotation - cart. axis [1,0,0]
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3C2'' 3 9 10
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180 deg rotation - cart. axis [0,1,0]
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i 13
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inversion
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2S3 17 18
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inv. 60 deg rotation - cryst. axis [0,0,1]
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2S6 19 20
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inv. 120 deg rotation - cryst. axis [0,0,1]
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s_h 14
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inv. 180 deg rotation - cart. axis [0,0,1]
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3s_d 16 24 23
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inv. 180 deg rotation - cart. axis [1,0,0]
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3s_v 15 21 22
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inv. 180 deg rotation - cart. axis [0,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( 0.3333333 0.6666667 0.5000000 )
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3 B tau( 3) = ( 0.6666667 0.3333333 0.5000000 )
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number of k points= 28 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 = 0.0092593
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k( 2) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0185185
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k( 3) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0185185
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k( 4) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593
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k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
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k( 6) = ( 0.0000000 0.1924501 0.1459339), wk = 0.1111111
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k( 7) = ( 0.0000000 0.1924501 0.2918678), wk = 0.1111111
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k( 8) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556
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k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
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k( 10) = ( 0.0000000 0.3849002 0.1459339), wk = 0.1111111
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k( 11) = ( 0.0000000 0.3849002 0.2918678), wk = 0.1111111
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k( 12) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556
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k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
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k( 14) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0555556
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k( 15) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0555556
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k( 16) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778
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k( 17) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
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k( 18) = ( 0.1666667 0.2886751 0.1459339), wk = 0.1111111
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k( 19) = ( 0.1666667 0.2886751 0.2918678), wk = 0.1111111
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k( 20) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0555556
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k( 21) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111
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k( 22) = ( 0.1666667 0.4811252 0.1459339), wk = 0.2222222
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k( 23) = ( 0.1666667 0.4811252 0.2918678), wk = 0.2222222
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k( 24) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.1111111
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k( 25) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0185185
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k( 26) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0370370
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k( 27) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0370370
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k( 28) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0185185
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185
|
|
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
|
|
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593
|
|
k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
|
|
k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111
|
|
k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
|
|
k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556
|
|
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
|
|
k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1111111
|
|
k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
|
|
k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556
|
|
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0555556
|
|
k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
|
|
k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778
|
|
k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
|
|
k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.1111111
|
|
k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
|
|
k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556
|
|
k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111
|
|
k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.2222222
|
|
k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222
|
|
k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
|
|
k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185
|
|
k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370
|
|
k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
|
|
k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
|
|
NL pseudopotentials 0.08 Mb ( 848, 6)
|
|
Each V/rho on FFT grid 0.24 Mb ( 15552)
|
|
Each G-vector array 0.05 Mb ( 6657)
|
|
G-vector shells 0.00 Mb ( 372)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
|
|
Arrays for rho mixing 1.90 Mb ( 15552, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99827, renormalised to 8.00000
|
|
Starting wfc are 12 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
per-process dynamical memory: 9.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -13.47927560 Ry
|
|
Harris-Foulkes estimate = -13.70766325 Ry
|
|
estimated scf accuracy < 0.33234753 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.15E-03, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -13.56014045 Ry
|
|
Harris-Foulkes estimate = -13.59287005 Ry
|
|
estimated scf accuracy < 0.05869524 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.34E-04, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -13.57490748 Ry
|
|
Harris-Foulkes estimate = -13.57532223 Ry
|
|
estimated scf accuracy < 0.00098661 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-05, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -13.57513993 Ry
|
|
Harris-Foulkes estimate = -13.57514071 Ry
|
|
estimated scf accuracy < 0.00001968 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-07, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -13.57514160 Ry
|
|
Harris-Foulkes estimate = -13.57514240 Ry
|
|
estimated scf accuracy < 0.00000141 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-08, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -13.57514192 Ry
|
|
Harris-Foulkes estimate = -13.57514193 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -13.57514192 Ry
|
|
Harris-Foulkes estimate = -13.57514192 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
iteration # 8 ecut= 40.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.88E-11, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6203
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0194 -0.0194 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0352 -0.0352 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0111 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0033 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0015 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1817 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0051 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0279 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1489 0.5073 6.3775 7.2876 12.7525 14.0595 16.1707 17.7204
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0344 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8034
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4608
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 0.0430 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5389 6.9465 12.7943 16.7359 17.9516
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0018 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.6815
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4331 10.1142 14.5194 15.2266 16.7189
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6315 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 0.4434 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6955 4.0880 4.3998 7.8157 13.2602 15.1455 17.7314
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0113 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0081 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4472 15.4472
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 -0.0263 -0.0263 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3929 19.3932
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
the Fermi energy is 7.5995 ev
|
|
|
|
! total energy = -13.57514192 Ry
|
|
Harris-Foulkes estimate = -13.57514192 Ry
|
|
estimated scf accuracy < 1.8E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 4.61463534 Ry
|
|
hartree contribution = 1.94684327 Ry
|
|
xc contribution = -5.73125575 Ry
|
|
ewald contribution = -14.40556183 Ry
|
|
smearing contrib. (-TS) = 0.00019703 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000
|
|
atom 3 type 2 force = -0.00000001 0.00000000 -0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -102.55
|
|
-0.00073484 0.00000000 0.00000000 -108.10 0.00 0.00
|
|
0.00000000 -0.00073484 -0.00000000 0.00 -108.10 -0.00
|
|
0.00000000 0.00000000 -0.00062171 0.00 0.00 -91.46
|
|
|
|
kinetic stress (kbar) 4562.21 -0.00 0.00
|
|
-0.00 4562.21 -0.00
|
|
0.00 -0.00 4267.61
|
|
|
|
local stress (kbar) -3681.17 -0.00 -0.00
|
|
-0.00 -3681.17 0.00
|
|
-0.00 0.00 2415.44
|
|
|
|
nonloc. stress (kbar) 1511.89 0.00 0.00
|
|
0.00 1511.89 0.00
|
|
0.00 0.00 1468.83
|
|
|
|
hartree stress (kbar) 1167.25 -0.00 -0.00
|
|
-0.00 1167.25 -0.00
|
|
-0.00 -0.00 -870.24
|
|
|
|
exc-cor stress (kbar) -948.52 0.00 0.00
|
|
0.00 -948.52 0.00
|
|
0.00 0.00 -948.52
|
|
|
|
corecor stress (kbar) -340.77 0.00 0.00
|
|
0.00 -340.77 -0.00
|
|
0.00 -0.00 -347.85
|
|
|
|
ewald stress (kbar) -2378.99 0.00 0.00
|
|
0.00 -2378.99 0.00
|
|
0.00 0.00 -6076.73
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
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|
0.00 0.00 0.00
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|
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|
XDM stress (kbar) 0.00 0.00 0.00
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|
0.00 0.00 0.00
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|
0.00 0.00 0.00
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|
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|
dft-nl stress (kbar) 0.00 0.00 0.00
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|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
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|
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|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
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|
0.00 0.00 0.00
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|
|
|
|
|
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|
Writing output data file MgB2.save
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|
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|
init_run : 0.92s CPU 0.46s WALL ( 1 calls)
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|
electrons : 12.66s CPU 6.34s WALL ( 1 calls)
|
|
forces : 0.07s CPU 0.04s WALL ( 1 calls)
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|
stress : 0.32s CPU 0.16s WALL ( 1 calls)
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|
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|
Called by init_run:
|
|
wfcinit : 0.82s CPU 0.41s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 10.41s CPU 5.21s WALL ( 8 calls)
|
|
sum_band : 2.17s CPU 1.09s WALL ( 8 calls)
|
|
v_of_rho : 0.04s CPU 0.02s WALL ( 9 calls)
|
|
v_h : 0.02s CPU 0.01s WALL ( 9 calls)
|
|
v_xc : 0.04s CPU 0.02s WALL ( 11 calls)
|
|
mix_rho : 0.03s CPU 0.01s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.29s CPU 0.15s WALL ( 532 calls)
|
|
cegterg : 10.20s CPU 5.11s WALL ( 224 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 10.09s CPU 5.05s WALL ( 756 calls)
|
|
g_psi : 0.10s CPU 0.05s WALL ( 504 calls)
|
|
cdiaghg : 0.13s CPU 0.07s WALL ( 728 calls)
|
|
cegterg:over : 0.22s CPU 0.11s WALL ( 504 calls)
|
|
cegterg:upda : 0.13s CPU 0.07s WALL ( 504 calls)
|
|
cegterg:last : 0.08s CPU 0.04s WALL ( 224 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:vloc : 9.93s CPU 4.97s WALL ( 756 calls)
|
|
h_psi:vnl : 0.14s CPU 0.07s WALL ( 756 calls)
|
|
add_vuspsi : 0.07s CPU 0.03s WALL ( 756 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.04s WALL ( 896 calls)
|
|
fft : 0.07s CPU 0.03s WALL ( 43 calls)
|
|
fftw : 10.92s CPU 5.46s WALL ( 11334 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.44s CPU 0.22s WALL ( 11377 calls)
|
|
|
|
PWSCF : 14.24s CPU 7.15s WALL
|
|
|
|
|
|
This run was terminated on: 15:48:51 21Jun2016
|
|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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