mirror of https://gitlab.com/QEF/q-e.git
915 lines
38 KiB
Plaintext
915 lines
38 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:52:18
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= VDW-DF
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( 1 4 4 0 1 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 65 46 15 2392 1302 275
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Max 67 48 16 2397 1304 278
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Sum 265 187 61 9583 5211 1107
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6312 a.u.
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unit-cell volume = 234.5267 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.1297 Ry
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charge density cutoff = 180.7782 Ry
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convergence threshold = 1.0E-08
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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= VDW-DF
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( 1 4 4 0 1 0 0)
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celldm(1)= 4.631170 celldm(2)= 0.000000 celldm(3)= 2.726400
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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 2.726400 )
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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 0.366784 )
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PseudoPot. # 1 for C read from file:
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/benchmarks/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, 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 627 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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24 Sym. Ops., with inversion, found (12 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) = ( -1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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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 ) f =( 0.0000000 )
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( -1 -1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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isym = 5 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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isym = 6 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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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 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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isym = 12 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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isym = 13 inversion
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cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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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 ) f =( 0.0000000 )
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( -1 -1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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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 ) f =( 0.0000000 )
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( 1 1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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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 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 1.3632000 )
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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 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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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 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( -0.5000000 )
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cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( -1.3632000 )
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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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 1.3632000 )
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4 C tau( 4) = ( 0.5000000 0.2886751 1.3632000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 0.5000000 )
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4 C tau( 4) = ( 0.6666667 0.3333333 0.5000000 )
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number of k points= 12
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0458480), wk = 0.1250000
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k( 2) = ( 0.1250000 0.2165064 0.1375440), wk = 0.1250000
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k( 3) = ( 0.1250000 0.5051815 0.0458480), wk = 0.2500000
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k( 4) = ( 0.1250000 0.5051815 0.1375440), wk = 0.2500000
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k( 5) = ( 0.1250000 -0.3608439 0.0458480), wk = 0.2500000
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k( 6) = ( 0.1250000 -0.3608439 0.1375440), wk = 0.2500000
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k( 7) = ( 0.1250000 -0.0721688 0.0458480), wk = 0.1250000
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k( 8) = ( 0.1250000 -0.0721688 0.1375440), wk = 0.1250000
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k( 9) = ( 0.3750000 0.6495191 0.0458480), wk = 0.1250000
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k( 10) = ( 0.3750000 0.6495191 0.1375440), wk = 0.1250000
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k( 11) = ( 0.3750000 -0.2165064 0.0458480), wk = 0.1250000
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k( 12) = ( 0.3750000 -0.2165064 0.1375440), wk = 0.1250000
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cryst. coord.
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.1250000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
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k( 3) = ( 0.1250000 0.3750000 0.1250000), wk = 0.2500000
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k( 4) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.3750000 0.3750000), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.1250000
|
|
|
|
Dense grid: 9583 G-vectors FFT dimensions: ( 20, 20, 60)
|
|
|
|
Smooth grid: 5211 G-vectors FFT dimensions: ( 18, 18, 48)
|
|
|
|
Dynamical RAM for wfc: 0.02 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.26 MB
|
|
|
|
Dynamical RAM for str. fact: 0.04 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.08 MB
|
|
|
|
Dynamical RAM for qrad: 0.23 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.25 MB
|
|
|
|
Dynamical RAM for rhoin: 0.08 MB
|
|
|
|
Dynamical RAM for rho*nmix: 0.59 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.15 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.05 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.08 MB
|
|
|
|
Dynamical RAM for hpsi: 0.08 MB
|
|
|
|
Dynamical RAM for spsi: 0.08 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.09 MB
|
|
|
|
Dynamical RAM for addusdens: 1.72 MB
|
|
|
|
Dynamical RAM for addusforce: 1.96 MB
|
|
|
|
Dynamical RAM for addusstress: 1.83 MB
|
|
|
|
Estimated static dynamical RAM per process > 1.97 MB
|
|
|
|
Estimated max dynamical RAM per process > 3.93 MB
|
|
|
|
Estimated total dynamical RAM > 15.71 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
% %
|
|
% You are using vdW-DF, which was implemented by the Thonhauser group. %
|
|
% Please cite the following two papers that made this development %
|
|
% possible and the two reviews that describe the various versions: %
|
|
% %
|
|
% T. Thonhauser et al., PRL 115, 136402 (2015). %
|
|
% T. Thonhauser et al., PRB 76, 125112 (2007). %
|
|
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
|
|
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
|
|
% %
|
|
% %
|
|
% If you are calculating the stress with vdW-DF, please also cite: %
|
|
% %
|
|
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
|
|
% %
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
|
|
Carrying out vdW-DF run using the following parameters:
|
|
Nqs = 20 Npoints = 1024 r_max = 100.000
|
|
q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263
|
|
0.23128650 0.31572767 0.41458969 0.53033537
|
|
0.66584808 0.82450364 1.01025438 1.22772762
|
|
1.48234092 1.78043706 2.12944203 2.53805004
|
|
3.01644009 3.57652955 4.23227104 5.00000000
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.11932018 Ry
|
|
-----------------------------------------------
|
|
|
|
Starting wfcs are 16 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 25.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15256289 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
total energy = -45.81307183 Ry
|
|
Harris-Foulkes estimate = -46.06391078 Ry
|
|
estimated scf accuracy < 0.44673937 Ry
|
|
|
|
iteration # 2 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-03, avg # of iterations = 2.0
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15217216 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
total energy = -45.87973094 Ry
|
|
Harris-Foulkes estimate = -45.87847023 Ry
|
|
estimated scf accuracy < 0.00559444 Ry
|
|
|
|
iteration # 3 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.50E-05, avg # of iterations = 2.3
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15238467 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
total energy = -45.88058048 Ry
|
|
Harris-Foulkes estimate = -45.88037970 Ry
|
|
estimated scf accuracy < 0.00041697 Ry
|
|
|
|
iteration # 4 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.61E-06, avg # of iterations = 1.8
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15245708 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.7 secs
|
|
|
|
total energy = -45.88063085 Ry
|
|
Harris-Foulkes estimate = -45.88062844 Ry
|
|
estimated scf accuracy < 0.00000297 Ry
|
|
|
|
iteration # 5 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-08, avg # of iterations = 3.1
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15245636 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.8 secs
|
|
|
|
total energy = -45.88063338 Ry
|
|
Harris-Foulkes estimate = -45.88063337 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 6 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.68E-10, avg # of iterations = 3.1
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15245676 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.8 secs
|
|
|
|
total energy = -45.88063340 Ry
|
|
Harris-Foulkes estimate = -45.88063343 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 7 ecut= 30.13 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.42E-10, avg # of iterations = 2.5
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.15245379 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev):
|
|
|
|
-11.5022 -11.2415 -0.0290 0.7620 0.8017 1.7020 1.8363 1.8640
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
|
|
|
|
-11.4289 -11.3210 0.4203 0.7734 0.7910 1.1289 1.8437 1.8552
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
|
|
|
|
-7.9609 -7.7667 -5.0388 -4.8933 -0.4594 -0.3866 3.9969 5.1075
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
|
|
|
|
-7.9055 -7.8251 -4.9975 -4.9372 -0.4384 -0.4082 4.3166 4.7795
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
|
|
|
|
-10.0462 -9.8105 -2.0339 -1.9337 0.3134 0.3741 1.7083 3.2873
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
|
|
|
|
-9.9796 -9.8821 -2.0049 -1.9634 0.3308 0.3559 2.1236 2.7707
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
|
|
|
|
-12.2420 -11.9687 -0.9277 0.8641 2.5467 2.5899 3.2146 3.2460
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
|
|
|
|
-12.1653 -12.0522 -0.4638 0.2680 2.5593 2.5772 3.2238 3.2369
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
|
|
|
|
-6.3446 -6.2500 -5.4212 -5.3828 -2.7411 -2.6494 5.7249 6.3365
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
|
|
|
|
-6.3137 -6.2741 -5.4154 -5.3991 -2.7157 -2.6777 5.9591 6.2255
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
|
|
|
|
-9.3320 -9.1089 -3.7316 -3.5950 0.9004 0.9489 2.5087 3.9558
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
|
|
|
|
-9.2688 -9.1764 -3.6925 -3.6359 0.9146 0.9347 2.8964 3.4915
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): 6.3365
|
|
|
|
! total energy = -45.88063341 Ry
|
|
Harris-Foulkes estimate = -45.88063342 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.07707043 Ry
|
|
hartree contribution = 13.62777163 Ry
|
|
xc contribution = -14.44898129 Ry
|
|
ewald contribution = -33.98235332 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 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
|
|
atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000
|
|
atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 53.27
|
|
0.00046737 -0.00000000 -0.00000000 68.75 -0.00 -0.00
|
|
-0.00000000 0.00046737 0.00000000 -0.00 68.75 0.00
|
|
0.00000000 0.00000000 0.00015156 0.00 0.00 22.29
|
|
|
|
kinetic stress (kbar) 10845.28 0.00 0.00
|
|
0.00 10845.28 0.00
|
|
0.00 0.00 12534.64
|
|
|
|
local stress (kbar) -18651.02 -0.00 -0.00
|
|
-0.00 -18651.02 -0.00
|
|
-0.00 -0.00 25916.36
|
|
|
|
nonloc. stress (kbar) -481.66 -0.00 -0.00
|
|
-0.00 -481.66 -0.00
|
|
0.00 0.00 -476.27
|
|
|
|
hartree stress (kbar) 7484.71 -0.00 -0.00
|
|
-0.00 7484.71 -0.00
|
|
-0.00 -0.00 -6421.51
|
|
|
|
exc-cor stress (kbar) -2773.02 0.00 0.00
|
|
0.00 -2773.02 0.00
|
|
0.00 0.00 -3019.25
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) 3637.24 -0.00 -0.00
|
|
-0.00 3637.24 -0.00
|
|
-0.00 -0.00 -28589.65
|
|
|
|
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
|
|
|
|
DFT-D3 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) 7.23 -0.00 -0.00
|
|
-0.00 7.23 -0.00
|
|
-0.00 -0.00 77.97
|
|
|
|
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 /benchmarks/tempdir/graphite.save/
|
|
|
|
init_run : 25.28s CPU 25.29s WALL ( 1 calls)
|
|
electrons : 0.44s CPU 0.50s WALL ( 1 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stress : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.03s WALL ( 12 calls)
|
|
potinit : 25.24s CPU 25.24s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.28s CPU 0.31s WALL ( 7 calls)
|
|
sum_band : 0.05s CPU 0.06s WALL ( 7 calls)
|
|
v_of_rho : 25.33s CPU 25.35s WALL ( 8 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
v_xc : 25.33s CPU 25.35s WALL ( 8 calls)
|
|
newd : 0.01s CPU 0.02s WALL ( 8 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
vdW_kernel : 25.22s CPU 25.22s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 204 calls)
|
|
cegterg : 0.26s CPU 0.29s WALL ( 84 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 84 calls)
|
|
addusdens : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.21s CPU 0.23s WALL ( 298 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 298 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 202 calls)
|
|
cdiaghg : 0.03s CPU 0.04s WALL ( 286 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 202 calls)
|
|
cegterg:upda : 0.00s CPU 0.01s WALL ( 202 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 84 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.02s WALL ( 298 calls)
|
|
vloc_psi : 0.18s CPU 0.20s WALL ( 298 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 298 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 442 calls)
|
|
fft : 0.06s CPU 0.07s WALL ( 554 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
fftw : 0.19s CPU 0.21s WALL ( 4902 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.04s CPU 0.04s WALL ( 5471 calls)
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fft_scatt_yz : 0.09s CPU 0.10s WALL ( 5471 calls)
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PWSCF : 25.90s CPU 26.07s WALL
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This run was terminated on: 12:52:45 23Sep2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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