mirror of https://gitlab.com/QEF/q-e.git
1045 lines
42 KiB
Plaintext
1045 lines
42 KiB
Plaintext
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Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:40:22
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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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file C_3.98148.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 367 367 121 4645 4645 821
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6425 a.u.
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unit-cell volume = 73.2698 (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 = 7.96
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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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convergence threshold = 1.0E-20
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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)= 6.642450 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 C read from file:
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./C_3.98148.UPF
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MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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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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C 3.98 12.01078 C ( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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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) = ( 0 1 -1 )
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( 1 0 -1 )
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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 0 1 )
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( -1 1 0 )
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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) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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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 = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
|
|
|
|
number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
|
|
k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
|
|
k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.5925926
|
|
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444
|
|
k( 4) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.8888889
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
|
|
NL pseudopotentials 0.07 Mb ( 589, 8)
|
|
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
|
Each G-vector array 0.04 Mb ( 4645)
|
|
G-vector shells 0.00 Mb ( 92)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
|
|
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
|
Arrays for rho mixing 1.69 Mb ( 13824, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.96289, renormalised to 7.96296
|
|
Starting wfc are 18 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
per-process dynamical memory: 5.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.58493733 Ry
|
|
Harris-Foulkes estimate = -22.66302508 Ry
|
|
estimated scf accuracy < 0.14974565 Ry
|
|
|
|
iteration # 2 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.59735495 Ry
|
|
Harris-Foulkes estimate = -22.59811934 Ry
|
|
estimated scf accuracy < 0.00257204 Ry
|
|
|
|
iteration # 3 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-05, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.59772825 Ry
|
|
Harris-Foulkes estimate = -22.59774465 Ry
|
|
estimated scf accuracy < 0.00008410 Ry
|
|
|
|
iteration # 4 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-06, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.59774882 Ry
|
|
Harris-Foulkes estimate = -22.59775037 Ry
|
|
estimated scf accuracy < 0.00000277 Ry
|
|
|
|
iteration # 5 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.48E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.59774976 Ry
|
|
Harris-Foulkes estimate = -22.59774979 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 6 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.71E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
iteration # 7 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.08E-12, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 5.7E-12 Ry
|
|
|
|
iteration # 8 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 5.3E-12 Ry
|
|
|
|
iteration # 9 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 4.7E-15 Ry
|
|
|
|
iteration # 10 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 2.6E-15 Ry
|
|
|
|
iteration # 11 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 3.6E-16 Ry
|
|
|
|
iteration # 12 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 3.8E-17 Ry
|
|
|
|
iteration # 13 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 7.9E-20 Ry
|
|
|
|
iteration # 14 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 2.3E-19 Ry
|
|
|
|
iteration # 15 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 7.0E-20 Ry
|
|
|
|
iteration # 16 ecut= 60.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-7.9568 13.8908 13.8908 13.8908
|
|
|
|
occupation numbers
|
|
1.0000 0.8333 0.8333 0.8333
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
the Fermi energy is 14.0096 ev
|
|
|
|
! total energy = -22.59774978 Ry
|
|
Harris-Foulkes estimate = -22.59774978 Ry
|
|
estimated scf accuracy < 8.8E-21 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.34032621 Ry
|
|
hartree contribution = 1.88128058 Ry
|
|
xc contribution = -7.10788776 Ry
|
|
ewald contribution = -25.71114825 Ry
|
|
smearing contrib. (-TS) = -0.00032056 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 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 1 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 1 force = 0.00000000 -0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 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 1 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 1 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 1 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= 46.69
|
|
0.00031740 0.00000000 -0.00000000 46.69 0.00 -0.00
|
|
-0.00000000 0.00031740 0.00000000 -0.00 46.69 0.00
|
|
-0.00000000 0.00000000 0.00031740 -0.00 0.00 46.69
|
|
|
|
kinetic stress (kbar) 22310.88 0.00 0.00
|
|
0.00 22310.88 -0.00
|
|
0.00 -0.00 22310.88
|
|
|
|
local stress (kbar) -769.87 0.00 -0.00
|
|
0.00 -769.87 -0.00
|
|
-0.00 -0.00 -769.87
|
|
|
|
nonloc. stress (kbar) -1157.43 -0.00 0.00
|
|
-0.00 -1157.43 0.00
|
|
0.00 0.00 -1157.43
|
|
|
|
hartree stress (kbar) 1259.03 0.00 -0.00
|
|
0.00 1259.03 0.00
|
|
-0.00 0.00 1259.03
|
|
|
|
exc-cor stress (kbar) -4389.01 0.00 0.00
|
|
0.00 -4389.01 0.00
|
|
0.00 0.00 -4389.01
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) -17206.91 0.00 0.00
|
|
0.00 -17206.91 0.00
|
|
0.00 0.00 -17206.91
|
|
|
|
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
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file diam.save
|
|
|
|
init_run : 0.17s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 0.73s CPU 0.37s WALL ( 1 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stress : 0.04s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.46s CPU 0.23s WALL ( 16 calls)
|
|
sum_band : 0.19s CPU 0.10s WALL ( 16 calls)
|
|
v_of_rho : 0.05s CPU 0.02s WALL ( 17 calls)
|
|
v_h : 0.01s CPU 0.00s WALL ( 17 calls)
|
|
v_xc : 0.04s CPU 0.02s WALL ( 17 calls)
|
|
mix_rho : 0.03s CPU 0.02s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.01s WALL ( 140 calls)
|
|
cegterg : 0.44s CPU 0.22s WALL ( 64 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.45s CPU 0.22s WALL ( 178 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 110 calls)
|
|
cdiaghg : 0.01s CPU 0.00s WALL ( 174 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 110 calls)
|
|
cegterg:upda : 0.01s CPU 0.00s WALL ( 110 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:vloc : 0.43s CPU 0.22s WALL ( 178 calls)
|
|
h_psi:vnl : 0.02s CPU 0.01s WALL ( 178 calls)
|
|
add_vuspsi : 0.01s CPU 0.00s WALL ( 178 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.00s WALL ( 198 calls)
|
|
fft : 0.03s CPU 0.02s WALL ( 72 calls)
|
|
fftw : 0.49s CPU 0.23s WALL ( 1640 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.02s CPU 0.01s WALL ( 1712 calls)
|
|
|
|
PWSCF : 1.06s CPU 0.56s WALL
|
|
|
|
|
|
This run was terminated on: 18:40:22 7Jun2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|