mirror of https://gitlab.com/QEF/q-e.git
1873 lines
69 KiB
Plaintext
1873 lines
69 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:39:26
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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) = 4.6412 a.u.
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unit-cell volume = 236.0493 (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 = 30.0000 Ry
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charge density cutoff = 180.0000 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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nstep = 50
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celldm(1)= 4.641170 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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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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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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Dense grid: 9583 G-vectors FFT dimensions: ( 20, 20, 60)
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Smooth grid: 5211 G-vectors FFT dimensions: ( 18, 18, 48)
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Estimated max dynamical RAM per process > 4.15 MB
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Estimated total dynamical RAM > 16.62 MB
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Initial potential from superposition of free atoms
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starting charge 15.99979, renormalised to 16.00000
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 25.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 25.3 secs
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total energy = -45.81464016 Ry
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Harris-Foulkes estimate = -46.06086379 Ry
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estimated scf accuracy < 0.43954209 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.75E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 25.4 secs
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total energy = -45.88020136 Ry
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Harris-Foulkes estimate = -45.87895069 Ry
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estimated scf accuracy < 0.00557486 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.48E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 25.4 secs
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total energy = -45.88103678 Ry
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Harris-Foulkes estimate = -45.88083774 Ry
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estimated scf accuracy < 0.00041630 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.60E-06, avg # of iterations = 1.9
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total cpu time spent up to now is 25.5 secs
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total energy = -45.88108659 Ry
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Harris-Foulkes estimate = -45.88108423 Ry
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estimated scf accuracy < 0.00000290 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.81E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 25.6 secs
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total energy = -45.88108911 Ry
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Harris-Foulkes estimate = -45.88108910 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.42E-10, avg # of iterations = 3.1
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total cpu time spent up to now is 25.7 secs
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total energy = -45.88108913 Ry
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Harris-Foulkes estimate = -45.88108915 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.23E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 25.8 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev):
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-11.5264 -11.2692 -0.0598 0.6944 0.7336 1.6561 1.7746 1.8020
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.4540 -11.3476 0.3857 0.7057 0.7231 1.0882 1.7820 1.7934
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-8.0012 -7.8097 -5.0824 -4.9390 -0.5105 -0.4386 3.9429 5.0425
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-7.9465 -7.8673 -5.0417 -4.9823 -0.4898 -0.4600 4.2595 4.7178
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.0763 -9.8438 -2.0915 -1.9926 0.2592 0.3191 1.6680 3.2327
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0106 -9.9143 -2.0629 -2.0219 0.2764 0.3012 2.0797 2.7210
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.2634 -11.9936 -0.9538 0.8227 2.4753 2.5180 3.1443 3.1754
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.1876 -12.0760 -0.4938 0.2319 2.4878 2.5055 3.1534 3.1663
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.3966 -6.3031 -5.4650 -5.4278 -2.7781 -2.6882 5.6602 6.2663
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.3661 -6.3271 -5.4593 -5.4436 -2.7532 -2.7159 5.8919 6.1558
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.3653 -9.1451 -3.7809 -3.6460 0.8438 0.8919 2.4638 3.8973
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3029 -9.2118 -3.7422 -3.6864 0.8579 0.8777 2.8479 3.4375
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highest occupied level (ev): 6.2663
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! total energy = -45.88108914 Ry
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Harris-Foulkes estimate = -45.88108914 Ry
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estimated scf accuracy < 4.5E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.17965974 Ry
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hartree contribution = 13.63785457 Ry
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xc contribution = -14.43015002 Ry
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ewald contribution = -33.90913395 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 34.81
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0.00028286 -0.00000000 -0.00000000 41.61 -0.00 -0.00
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-0.00000000 0.00028286 0.00000000 -0.00 41.61 0.00
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-0.00000000 0.00000000 0.00014410 -0.00 0.00 21.20
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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enthalpy new = -45.8810891426 Ry
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new trust radius = 0.0110697285 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 236.89963 a.u.^3 ( 35.10490 Ang^3 )
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density = 2.27051 g/cm^3
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CELL_PARAMETERS (alat= 4.64117000)
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 2.736221894
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ATOMIC_POSITIONS (alat)
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.5773502692 0.0000000000
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C 0.0000000000 0.0000000000 1.3681109469
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C 0.5000000000 0.2886751346 1.3681109469
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Writing output data file /benchmarks/tempdir/graphite.save/
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NEW-OLD atomic charge density approx. for the potential
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extrapolated charge 16.05743, renormalised to 16.00000
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total cpu time spent up to now is 26.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 26.0 secs
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total energy = -45.88107316 Ry
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Harris-Foulkes estimate = -45.84925292 Ry
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estimated scf accuracy < 0.00005308 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.32E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 26.1 secs
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total energy = -45.88121403 Ry
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Harris-Foulkes estimate = -45.88124348 Ry
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estimated scf accuracy < 0.00007878 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.32E-07, avg # of iterations = 1.9
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total cpu time spent up to now is 26.2 secs
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total energy = -45.88120193 Ry
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Harris-Foulkes estimate = -45.88121694 Ry
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estimated scf accuracy < 0.00002222 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.39E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 26.3 secs
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total energy = -45.88120645 Ry
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Harris-Foulkes estimate = -45.88120700 Ry
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estimated scf accuracy < 0.00000087 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.46E-09, avg # of iterations = 2.4
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total cpu time spent up to now is 26.3 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0457 ( 646 PWs) bands (ev):
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-11.5640 -11.3139 -0.0875 0.6535 0.6915 1.5980 1.7335 1.7599
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k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev):
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-11.4936 -11.3901 0.3505 0.6644 0.6812 1.0407 1.7406 1.7516
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k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev):
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-8.0397 -7.8536 -5.1216 -4.9825 -0.5509 -0.4813 3.9124 4.9921
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k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev):
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-7.9866 -7.9096 -5.0821 -5.0245 -0.5308 -0.5020 4.2230 4.6729
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k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev):
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-10.1143 -9.8882 -2.1314 -2.0355 0.2186 0.2766 1.6397 3.1762
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k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev):
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-10.0503 -9.9567 -2.1037 -2.0640 0.2352 0.2592 2.0442 2.6741
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k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev):
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-12.3008 -12.0384 -0.9812 0.7640 2.4344 2.4757 3.1032 3.1332
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k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev):
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-12.2270 -12.1185 -0.5289 0.1841 2.4464 2.4635 3.1120 3.1244
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k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev):
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-6.4362 -6.3455 -5.5061 -5.4699 -2.8182 -2.7310 5.6282 6.2231
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k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev):
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-6.4067 -6.3689 -5.5004 -5.4851 -2.7940 -2.7578 5.8545 6.1131
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k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev):
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-9.4034 -9.1894 -3.8202 -3.6894 0.8031 0.8494 2.4348 3.8424
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k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev):
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-9.3427 -9.2541 -3.7827 -3.7286 0.8166 0.8358 2.8122 3.3912
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highest occupied level (ev): 6.2231
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! total energy = -45.88120663 Ry
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Harris-Foulkes estimate = -45.88120663 Ry
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estimated scf accuracy < 3.0E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.45988244 Ry
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hartree contribution = 13.75342359 Ry
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xc contribution = -14.42946105 Ry
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ewald contribution = -33.74528673 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
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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= 34.22
|
|
0.00028283 0.00000000 0.00000000 41.61 0.00 0.00
|
|
0.00000000 0.00028283 -0.00000000 0.00 41.61 -0.00
|
|
-0.00000000 0.00000000 0.00013231 -0.00 0.00 19.46
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.8810891426 Ry
|
|
enthalpy new = -45.8812066313 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.871
|
|
new trust radius = 0.0165747642 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 238.17518 a.u.^3 ( 35.29392 Ang^3 )
|
|
density = 2.25835 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.750954735
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 0.0000000000 1.3754773673
|
|
C 0.5000000000 0.2886751346 1.3754773673
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 16.08569, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 26.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 26.6 secs
|
|
|
|
total energy = -45.88105919 Ry
|
|
Harris-Foulkes estimate = -45.83179255 Ry
|
|
estimated scf accuracy < 0.00012135 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.58E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 26.6 secs
|
|
|
|
total energy = -45.88137932 Ry
|
|
Harris-Foulkes estimate = -45.88144661 Ry
|
|
estimated scf accuracy < 0.00017967 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.58E-07, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
|
|
total energy = -45.88135191 Ry
|
|
Harris-Foulkes estimate = -45.88138602 Ry
|
|
estimated scf accuracy < 0.00005054 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 26.8 secs
|
|
|
|
total energy = -45.88136216 Ry
|
|
Harris-Foulkes estimate = -45.88136334 Ry
|
|
estimated scf accuracy < 0.00000184 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 26.9 secs
|
|
|
|
total energy = -45.88136255 Ry
|
|
Harris-Foulkes estimate = -45.88136254 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 26.9 secs
|
|
|
|
total energy = -45.88136255 Ry
|
|
Harris-Foulkes estimate = -45.88136255 Ry
|
|
estimated scf accuracy < 3.4E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
total energy = -45.88136255 Ry
|
|
Harris-Foulkes estimate = -45.88136255 Ry
|
|
estimated scf accuracy < 7.4E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.64E-12, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 27.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0454 ( 646 PWs) bands (ev):
|
|
|
|
-11.6197 -11.3797 -0.1286 0.5932 0.6294 1.5124 1.6728 1.6979
|
|
|
|
k = 0.1250 0.2165 0.1363 ( 654 PWs) bands (ev):
|
|
|
|
-11.5520 -11.4527 0.2983 0.6036 0.6196 0.9705 1.6796 1.6900
|
|
|
|
k = 0.1250 0.5052 0.0454 ( 662 PWs) bands (ev):
|
|
|
|
-8.0966 -7.9184 -5.1796 -5.0465 -0.6104 -0.5441 3.8672 4.9176
|
|
|
|
k = 0.1250 0.5052 0.1363 ( 662 PWs) bands (ev):
|
|
|
|
-8.0457 -7.9720 -5.1417 -5.0866 -0.5913 -0.5638 4.1691 4.6066
|
|
|
|
k = 0.1250-0.3608 0.0454 ( 661 PWs) bands (ev):
|
|
|
|
-10.1704 -9.9537 -2.1903 -2.0988 0.1588 0.2140 1.5976 3.0929
|
|
|
|
k = 0.1250-0.3608 0.1363 ( 657 PWs) bands (ev):
|
|
|
|
-10.1090 -10.0193 -2.1638 -2.1259 0.1746 0.1975 1.9917 2.6049
|
|
|
|
k = 0.1250-0.0722 0.0454 ( 639 PWs) bands (ev):
|
|
|
|
-12.3563 -12.1045 -1.0220 0.6773 2.3741 2.4133 3.0426 3.0710
|
|
|
|
k = 0.1250-0.0722 0.1363 ( 635 PWs) bands (ev):
|
|
|
|
-12.2853 -12.1812 -0.5811 0.1136 2.3855 2.4018 3.0510 3.0627
|
|
|
|
k = 0.3750 0.6495 0.0454 ( 647 PWs) bands (ev):
|
|
|
|
-6.4948 -6.4080 -5.5667 -5.5320 -2.8773 -2.7940 5.5806 6.1592
|
|
|
|
k = 0.3750 0.6495 0.1363 ( 662 PWs) bands (ev):
|
|
|
|
-6.4667 -6.4305 -5.5610 -5.5464 -2.8542 -2.8196 5.7990 6.0500
|
|
|
|
k = 0.3750-0.2165 0.0454 ( 658 PWs) bands (ev):
|
|
|
|
-9.4598 -9.2547 -3.8784 -3.7533 0.7429 0.7870 2.3919 3.7615
|
|
|
|
k = 0.3750-0.2165 0.1363 ( 656 PWs) bands (ev):
|
|
|
|
-9.4016 -9.3167 -3.8425 -3.7907 0.7558 0.7740 2.7593 3.3228
|
|
|
|
highest occupied level (ev): 6.1592
|
|
|
|
! total energy = -45.88136255 Ry
|
|
Harris-Foulkes estimate = -45.88136255 Ry
|
|
estimated scf accuracy < 2.8E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.88057959 Ry
|
|
hartree contribution = 13.92713193 Ry
|
|
xc contribution = -14.42839426 Ry
|
|
ewald contribution = -33.49952063 Ry
|
|
|
|
convergence has been achieved in 8 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 33.23
|
|
0.00028249 -0.00000000 -0.00000000 41.56 -0.00 -0.00
|
|
-0.00000000 0.00028249 0.00000000 -0.00 41.56 0.00
|
|
0.00000000 -0.00000000 0.00011276 0.00 -0.00 16.59
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.8812066313 Ry
|
|
enthalpy new = -45.8813625467 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0247954818 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 240.08852 a.u.^3 ( 35.57745 Ang^3 )
|
|
density = 2.24035 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.773053996
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 -0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 0.0000000000 1.3865269978
|
|
C 0.5000000000 0.2886751346 1.3865269978
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 16.12751, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 27.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 27.3 secs
|
|
|
|
total energy = -45.88086289 Ry
|
|
Harris-Foulkes estimate = -45.80353568 Ry
|
|
estimated scf accuracy < 0.00027537 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
|
|
total energy = -45.88159077 Ry
|
|
Harris-Foulkes estimate = -45.88174477 Ry
|
|
estimated scf accuracy < 0.00041093 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 27.5 secs
|
|
|
|
total energy = -45.88152837 Ry
|
|
Harris-Foulkes estimate = -45.88160626 Ry
|
|
estimated scf accuracy < 0.00011555 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 27.6 secs
|
|
|
|
total energy = -45.88155166 Ry
|
|
Harris-Foulkes estimate = -45.88155403 Ry
|
|
estimated scf accuracy < 0.00000370 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 27.6 secs
|
|
|
|
total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-10, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
total energy = -45.88155248 Ry
|
|
Harris-Foulkes estimate = -45.88155250 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 27.8 secs
|
|
|
|
total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.88E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 4.3E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.69E-11, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 3.1E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-12, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 28.0 secs
|
|
|
|
total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.68E-13, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 28.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev):
|
|
|
|
-11.7026 -11.4772 -0.1901 0.5037 0.5372 1.3862 1.5827 1.6060
|
|
|
|
k = 0.1250 0.2165 0.1352 ( 654 PWs) bands (ev):
|
|
|
|
-11.6389 -11.5456 0.2209 0.5134 0.5281 0.8668 1.5890 1.5987
|
|
|
|
k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev):
|
|
|
|
-8.1813 -8.0144 -5.2658 -5.1413 -0.6989 -0.6373 3.7997 4.8075
|
|
|
|
k = 0.1250 0.5052 0.1352 ( 662 PWs) bands (ev):
|
|
|
|
-8.1336 -8.0645 -5.2303 -5.1787 -0.6812 -0.6556 4.0889 4.5084
|
|
|
|
k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev):
|
|
|
|
-10.2540 -10.0506 -2.2779 -2.1926 0.0699 0.1211 1.5347 2.9702
|
|
|
|
k = 0.1250-0.3608 0.1352 ( 657 PWs) bands (ev):
|
|
|
|
-10.1963 -10.1121 -2.2532 -2.2178 0.0846 0.1058 1.9137 2.5026
|
|
|
|
k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev):
|
|
|
|
-12.4388 -12.2022 -1.0830 0.5499 2.2845 2.3209 2.9526 2.9788
|
|
|
|
k = 0.1250-0.0722 0.1352 ( 635 PWs) bands (ev):
|
|
|
|
-12.3720 -12.2741 -0.6585 0.0094 2.2951 2.3102 2.9603 2.9712
|
|
|
|
k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev):
|
|
|
|
-6.5819 -6.5007 -5.6566 -5.6240 -2.9652 -2.8875 5.5095 6.0642
|
|
|
|
k = 0.3750 0.6495 0.1352 ( 662 PWs) bands (ev):
|
|
|
|
-6.5558 -6.5219 -5.6510 -5.6373 -2.9435 -2.9113 5.7167 5.9564
|
|
|
|
k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev):
|
|
|
|
-9.5437 -9.3513 -3.9648 -3.8480 0.6536 0.6943 2.3277 3.6422
|
|
|
|
k = 0.3750-0.2165 0.1352 ( 656 PWs) bands (ev):
|
|
|
|
-9.4890 -9.4093 -3.9312 -3.8829 0.6655 0.6823 2.6808 3.2217
|
|
|
|
highest occupied level (ev): 6.0642
|
|
|
|
! total energy = -45.88155249 Ry
|
|
Harris-Foulkes estimate = -45.88155249 Ry
|
|
estimated scf accuracy < 1.5E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -12.51298230 Ry
|
|
hartree contribution = 14.18919739 Ry
|
|
xc contribution = -14.42688600 Ry
|
|
ewald contribution = -33.13088158 Ry
|
|
|
|
convergence has been achieved in 11 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 31.85
|
|
0.00028182 0.00000000 0.00000000 41.46 0.00 0.00
|
|
0.00000000 0.00028182 -0.00000000 0.00 41.46 -0.00
|
|
0.00000000 0.00000000 0.00008584 0.00 0.00 12.63
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.8813625467 Ry
|
|
enthalpy new = -45.8815524859 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0370447245 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 242.95852 a.u.^3 ( 36.00274 Ang^3 )
|
|
density = 2.21388 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.806202887
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 -0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 0.0000000000 1.4031014436
|
|
C 0.5000000000 0.2886751346 1.4031014436
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 16.18900, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 28.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
total energy = -45.88016267 Ry
|
|
Harris-Foulkes estimate = -45.75656867 Ry
|
|
estimated scf accuracy < 0.00063036 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 28.4 secs
|
|
|
|
total energy = -45.88183207 Ry
|
|
Harris-Foulkes estimate = -45.88218833 Ry
|
|
estimated scf accuracy < 0.00094886 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 28.5 secs
|
|
|
|
total energy = -45.88168878 Ry
|
|
Harris-Foulkes estimate = -45.88186836 Ry
|
|
estimated scf accuracy < 0.00026653 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 28.5 secs
|
|
|
|
total energy = -45.88174233 Ry
|
|
Harris-Foulkes estimate = -45.88174690 Ry
|
|
estimated scf accuracy < 0.00000734 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.59E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 28.6 secs
|
|
|
|
total energy = -45.88174393 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.65E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 28.7 secs
|
|
|
|
total energy = -45.88174393 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 28.8 secs
|
|
|
|
total energy = -45.88174394 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 28.8 secs
|
|
|
|
total energy = -45.88174393 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.52E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 28.9 secs
|
|
|
|
total energy = -45.88174394 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 29.0 secs
|
|
|
|
total energy = -45.88174394 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-12, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 29.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0445 ( 646 PWs) bands (ev):
|
|
|
|
-11.8252 -11.6200 -0.2815 0.3719 0.4019 1.2025 1.4500 1.4708
|
|
|
|
k = 0.1250 0.2165 0.1336 ( 654 PWs) bands (ev):
|
|
|
|
-11.7670 -11.6821 0.1066 0.3805 0.3937 0.7151 1.4557 1.4643
|
|
|
|
k = 0.1250 0.5052 0.0445 ( 662 PWs) bands (ev):
|
|
|
|
-8.3065 -8.1550 -5.3930 -5.2804 -0.8293 -0.7741 3.6994 4.6462
|
|
|
|
k = 0.1250 0.5052 0.1336 ( 662 PWs) bands (ev):
|
|
|
|
-8.2631 -8.2004 -5.3608 -5.3142 -0.8134 -0.7905 3.9707 4.3644
|
|
|
|
k = 0.1250-0.3608 0.0445 ( 661 PWs) bands (ev):
|
|
|
|
-10.3775 -10.1926 -2.4070 -2.3302 -0.0611 -0.0153 1.4412 2.7913
|
|
|
|
k = 0.1250-0.3608 0.1336 ( 657 PWs) bands (ev):
|
|
|
|
-10.3249 -10.2484 -2.3847 -2.3529 -0.0479 -0.0289 1.7987 2.3528
|
|
|
|
k = 0.1250-0.0722 0.0445 ( 639 PWs) bands (ev):
|
|
|
|
-12.5609 -12.3454 -1.1736 0.3642 2.1526 2.1850 2.8201 2.8433
|
|
|
|
k = 0.1250-0.0722 0.1336 ( 635 PWs) bands (ev):
|
|
|
|
-12.4999 -12.4107 -0.7727 -0.1431 2.1620 2.1755 2.8269 2.8366
|
|
|
|
k = 0.3750 0.6495 0.0445 ( 647 PWs) bands (ev):
|
|
|
|
-6.7104 -6.6370 -5.7889 -5.7592 -3.0947 -3.0246 5.4038 5.9241
|
|
|
|
k = 0.3750 0.6495 0.1336 ( 662 PWs) bands (ev):
|
|
|
|
-6.6870 -6.6564 -5.7835 -5.7710 -3.0751 -3.0460 5.5952 5.8190
|
|
|
|
k = 0.3750-0.2165 0.0445 ( 658 PWs) bands (ev):
|
|
|
|
-9.6677 -9.4930 -4.0924 -3.9869 0.5220 0.5582 2.2323 3.4681
|
|
|
|
k = 0.3750-0.2165 0.1336 ( 656 PWs) bands (ev):
|
|
|
|
-9.6179 -9.5455 -4.0620 -4.0184 0.5326 0.5475 2.5649 3.0736
|
|
|
|
highest occupied level (ev): 5.9241
|
|
|
|
! total energy = -45.88174394 Ry
|
|
Harris-Foulkes estimate = -45.88174394 Ry
|
|
estimated scf accuracy < 1.1E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -13.46437487 Ry
|
|
hartree contribution = 14.58533555 Ry
|
|
xc contribution = -14.42476075 Ry
|
|
ewald contribution = -32.57794386 Ry
|
|
|
|
convergence has been achieved in 11 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 29.85
|
|
0.00028040 -0.00000000 -0.00000000 41.25 -0.00 -0.00
|
|
-0.00000000 0.00028040 -0.00000000 -0.00 41.25 -0.00
|
|
0.00000000 0.00000000 0.00004792 0.00 0.00 7.05
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.8815524859 Ry
|
|
enthalpy new = -45.8817439369 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0465412265 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 246.58574 a.u.^3 ( 36.54024 Ang^3 )
|
|
density = 2.18132 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.848097756
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 -0.0000000000 1.4240488781
|
|
C 0.5000000000 0.2886751346 1.4240488781
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 16.23535, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 29.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -45.87926895 Ry
|
|
Harris-Foulkes estimate = -45.71088216 Ry
|
|
estimated scf accuracy < 0.00102633 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.41E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 29.4 secs
|
|
|
|
total energy = -45.88197967 Ry
|
|
Harris-Foulkes estimate = -45.88256378 Ry
|
|
estimated scf accuracy < 0.00154977 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.41E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 29.5 secs
|
|
|
|
total energy = -45.88174664 Ry
|
|
Harris-Foulkes estimate = -45.88203928 Ry
|
|
estimated scf accuracy < 0.00043399 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 29.5 secs
|
|
|
|
total energy = -45.88183371 Ry
|
|
Harris-Foulkes estimate = -45.88184039 Ry
|
|
estimated scf accuracy < 0.00001060 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.63E-08, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 29.6 secs
|
|
|
|
total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183621 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 29.7 secs
|
|
|
|
total energy = -45.88183620 Ry
|
|
Harris-Foulkes estimate = -45.88183622 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.61E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 29.7 secs
|
|
|
|
total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183622 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-10, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 29.8 secs
|
|
|
|
total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183621 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.61E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 29.9 secs
|
|
|
|
total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183621 Ry
|
|
estimated scf accuracy < 8.6E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.36E-12, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 30.0 secs
|
|
|
|
total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183621 Ry
|
|
estimated scf accuracy < 4.0E-10 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 30.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev):
|
|
|
|
-11.9771 -11.7949 -0.3956 0.2094 0.2354 0.9792 1.2866 1.3047
|
|
|
|
k = 0.1250 0.2165 0.1317 ( 654 PWs) bands (ev):
|
|
|
|
-11.9253 -11.8498 -0.0346 0.2168 0.2282 0.5295 1.2916 1.2991
|
|
|
|
k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev):
|
|
|
|
-8.4614 -8.3275 -5.5502 -5.4511 -0.9902 -0.9422 3.5744 4.4490
|
|
|
|
k = 0.1250 0.5052 0.1317 ( 662 PWs) bands (ev):
|
|
|
|
-8.4229 -8.3675 -5.5218 -5.4807 -0.9764 -0.9564 3.8245 4.1879
|
|
|
|
k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev):
|
|
|
|
-10.5306 -10.3666 -2.5665 -2.4992 -0.2227 -0.1828 1.3245 2.5738
|
|
|
|
k = 0.1250-0.3608 0.1317 ( 657 PWs) bands (ev):
|
|
|
|
-10.4838 -10.4159 -2.5469 -2.5191 -0.2112 -0.1947 1.6564 2.1696
|
|
|
|
k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev):
|
|
|
|
-12.7123 -12.5207 -1.2868 0.1388 1.9900 2.0181 2.6568 2.6767
|
|
|
|
k = 0.1250-0.0722 0.1317 ( 635 PWs) bands (ev):
|
|
|
|
-12.6579 -12.5786 -0.9138 -0.3294 1.9981 2.0098 2.6627 2.6710
|
|
|
|
k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev):
|
|
|
|
-6.8692 -6.8046 -5.9518 -5.9254 -3.2545 -3.1930 5.2718 5.7512
|
|
|
|
k = 0.3750 0.6495 0.1317 ( 662 PWs) bands (ev):
|
|
|
|
-6.8488 -6.8219 -5.9466 -5.9356 -3.2373 -3.2117 5.4449 5.6501
|
|
|
|
k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev):
|
|
|
|
-9.8213 -9.6666 -4.2500 -4.1573 0.3598 0.3909 2.1133 3.2561
|
|
|
|
k = 0.3750-0.2165 0.1317 ( 656 PWs) bands (ev):
|
|
|
|
-9.7771 -9.7130 -4.2233 -4.1849 0.3689 0.3818 2.4216 2.8922
|
|
|
|
highest occupied level (ev): 5.7512
|
|
|
|
! total energy = -45.88183621 Ry
|
|
Harris-Foulkes estimate = -45.88183621 Ry
|
|
estimated scf accuracy < 3.5E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.67144621 Ry
|
|
hartree contribution = 15.09105415 Ry
|
|
xc contribution = -14.42229275 Ry
|
|
ewald contribution = -31.87915140 Ry
|
|
|
|
convergence has been achieved in 11 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.43
|
|
0.00027794 0.00000000 -0.00000000 40.89 0.00 -0.00
|
|
0.00000000 0.00027794 0.00000000 0.00 40.89 0.00
|
|
0.00000000 0.00000000 0.00000350 0.00 0.00 0.51
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.8817439369 Ry
|
|
enthalpy new = -45.8818362099 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0036369668 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 246.87129 a.u.^3 ( 36.58255 Ang^3 )
|
|
density = 2.17879 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.851395981
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 -0.0000000000 1.4256979905
|
|
C 0.5000000000 0.2886751346 1.4256979905
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 16.01851, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 30.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.02E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 30.3 secs
|
|
|
|
total energy = -45.88182092 Ry
|
|
Harris-Foulkes estimate = -45.86834943 Ry
|
|
estimated scf accuracy < 0.00000651 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-08, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 30.4 secs
|
|
|
|
total energy = -45.88183754 Ry
|
|
Harris-Foulkes estimate = -45.88184112 Ry
|
|
estimated scf accuracy < 0.00000939 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 30.5 secs
|
|
|
|
total energy = -45.88183617 Ry
|
|
Harris-Foulkes estimate = -45.88183791 Ry
|
|
estimated scf accuracy < 0.00000256 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 30.6 secs
|
|
|
|
total energy = -45.88183670 Ry
|
|
Harris-Foulkes estimate = -45.88183676 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.86E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 30.6 secs
|
|
|
|
total energy = -45.88183672 Ry
|
|
Harris-Foulkes estimate = -45.88183672 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.36E-12, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 30.7 secs
|
|
|
|
total energy = -45.88183672 Ry
|
|
Harris-Foulkes estimate = -45.88183672 Ry
|
|
estimated scf accuracy < 2.1E-10 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-12, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 30.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev):
|
|
|
|
-11.9889 -11.8084 -0.4045 0.1968 0.2225 0.9620 1.2740 1.2918
|
|
|
|
k = 0.1250 0.2165 0.1315 ( 654 PWs) bands (ev):
|
|
|
|
-11.9376 -11.8628 -0.0455 0.2041 0.2154 0.5152 1.2789 1.2863
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev):
|
|
|
|
-8.4734 -8.3408 -5.5624 -5.4643 -1.0027 -0.9552 3.5646 4.4337
|
|
|
|
k = 0.1250 0.5052 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-8.4353 -8.3805 -5.5343 -5.4936 -0.9890 -0.9693 3.8131 4.1743
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev):
|
|
|
|
-10.5425 -10.3801 -2.5789 -2.5123 -0.2352 -0.1958 1.3154 2.5571
|
|
|
|
k = 0.1250-0.3608 0.1315 ( 657 PWs) bands (ev):
|
|
|
|
-10.4961 -10.4289 -2.5595 -2.5320 -0.2239 -0.2075 1.6454 2.1554
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev):
|
|
|
|
-12.7241 -12.5343 -1.2956 0.1214 1.9774 2.0051 2.6441 2.6638
|
|
|
|
k = 0.1250-0.0722 0.1315 ( 635 PWs) bands (ev):
|
|
|
|
-12.6702 -12.5916 -0.9248 -0.3438 1.9854 1.9969 2.6500 2.6582
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev):
|
|
|
|
-6.8815 -6.8175 -5.9644 -5.9383 -3.2669 -3.2061 5.2615 5.7378
|
|
|
|
k = 0.3750 0.6495 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-6.8613 -6.8347 -5.9593 -5.9483 -3.2499 -3.2246 5.4332 5.6370
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev):
|
|
|
|
-9.8333 -9.6800 -4.2623 -4.1705 0.3472 0.3780 2.1040 3.2397
|
|
|
|
k = 0.3750-0.2165 0.1315 ( 656 PWs) bands (ev):
|
|
|
|
-9.7895 -9.7260 -4.2358 -4.1978 0.3562 0.3689 2.4104 2.8782
|
|
|
|
highest occupied level (ev): 5.7378
|
|
|
|
! total energy = -45.88183672 Ry
|
|
Harris-Foulkes estimate = -45.88183672 Ry
|
|
estimated scf accuracy < 9.2E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.76669100 Ry
|
|
hartree contribution = 15.13110213 Ry
|
|
xc contribution = -14.42210837 Ry
|
|
ewald contribution = -31.82413948 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.24
|
|
0.00027773 0.00000000 0.00000000 40.85 0.00 0.00
|
|
0.00000000 0.00027773 -0.00000000 0.00 40.85 -0.00
|
|
-0.00000000 0.00000000 0.00000014 -0.00 0.00 0.02
|
|
|
|
|
|
bfgs converged in 7 scf cycles and 6 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -45.8818367197 Ry
|
|
Begin final coordinates
|
|
new unit-cell volume = 246.87129 a.u.^3 ( 36.58255 Ang^3 )
|
|
density = 2.17879 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.851395981
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C -0.0000000000 0.0000000000 0.0000000000
|
|
C 0.0000000000 0.5773502692 0.0000000000
|
|
C 0.0000000000 -0.0000000000 1.4256979905
|
|
C 0.5000000000 0.2886751346 1.4256979905
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
|
|
Final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 65 46 15 2502 1372 285
|
|
Max 67 48 16 2505 1373 288
|
|
Sum 265 187 61 10017 5489 1143
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6412 a.u.
|
|
unit-cell volume = 246.8713 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 1
|
|
number of electrons = 16.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 180.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= VDW-DF
|
|
( 1 4 4 0 1 0 0)
|
|
|
|
celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 2.851396 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.350705 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/benchmarks/pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found (12 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( -0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
|
|
3 C tau( 3) = ( 0.0000000 -0.0000000 1.4256980 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.4256980 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438382), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1315145), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438382), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1315145), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438382), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1315145), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438382), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1315145), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438382), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1315145), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438382), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1315145), wk = 0.1250000
|
|
|
|
Dense grid: 10017 G-vectors FFT dimensions: ( 20, 20, 60)
|
|
|
|
Smooth grid: 5489 G-vectors FFT dimensions: ( 18, 18, 48)
|
|
|
|
Estimated max dynamical RAM per process > 4.32 MB
|
|
|
|
Estimated total dynamical RAM > 17.29 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
Starting wfcs are 16 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 31.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.1
|
|
|
|
total cpu time spent up to now is 31.1 secs
|
|
|
|
total energy = -45.81446886 Ry
|
|
Harris-Foulkes estimate = -46.06546428 Ry
|
|
estimated scf accuracy < 0.44603161 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.2 secs
|
|
|
|
total energy = -45.88110319 Ry
|
|
Harris-Foulkes estimate = -45.88001696 Ry
|
|
estimated scf accuracy < 0.00571679 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-05, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
total energy = -45.88200277 Ry
|
|
Harris-Foulkes estimate = -45.88181252 Ry
|
|
estimated scf accuracy < 0.00038555 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
total energy = -45.88204830 Ry
|
|
Harris-Foulkes estimate = -45.88204539 Ry
|
|
estimated scf accuracy < 0.00000397 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-08, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 31.4 secs
|
|
|
|
total energy = -45.88205043 Ry
|
|
Harris-Foulkes estimate = -45.88205042 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-10, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 31.5 secs
|
|
|
|
total energy = -45.88205047 Ry
|
|
Harris-Foulkes estimate = -45.88205050 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.83E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 31.6 secs
|
|
|
|
total energy = -45.88205048 Ry
|
|
Harris-Foulkes estimate = -45.88205048 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.22E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 676 PWs) bands (ev):
|
|
|
|
-11.9885 -11.8080 -0.4047 0.1971 0.2228 0.9617 1.2743 1.2920
|
|
|
|
k = 0.1250 0.2165 0.1315 ( 681 PWs) bands (ev):
|
|
|
|
-11.9371 -11.8624 -0.0460 0.2045 0.2158 0.5150 1.2792 1.2866
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 688 PWs) bands (ev):
|
|
|
|
-8.4729 -8.3404 -5.5620 -5.4639 -1.0024 -0.9549 3.5643 4.4336
|
|
|
|
k = 0.1250 0.5052 0.1315 ( 693 PWs) bands (ev):
|
|
|
|
-8.4349 -8.3800 -5.5339 -5.4933 -0.9886 -0.9690 3.8129 4.1741
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-10.5420 -10.3797 -2.5785 -2.5119 -0.2348 -0.1955 1.3151 2.5568
|
|
|
|
k = 0.1250-0.3608 0.1315 ( 687 PWs) bands (ev):
|
|
|
|
-10.4957 -10.4285 -2.5591 -2.5316 -0.2235 -0.2072 1.6451 2.1553
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev):
|
|
|
|
-12.7236 -12.5338 -1.2959 0.1211 1.9777 2.0054 2.6445 2.6642
|
|
|
|
k = 0.1250-0.0722 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-12.6697 -12.5911 -0.9249 -0.3443 1.9858 1.9973 2.6502 2.6584
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-6.8811 -6.8171 -5.9641 -5.9379 -3.2667 -3.2058 5.2610 5.7375
|
|
|
|
k = 0.3750 0.6495 0.1315 ( 685 PWs) bands (ev):
|
|
|
|
-6.8609 -6.8342 -5.9588 -5.9479 -3.2495 -3.2243 5.4330 5.6369
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev):
|
|
|
|
-9.8328 -9.6796 -4.2619 -4.1701 0.3475 0.3783 2.1036 3.2394
|
|
|
|
k = 0.3750-0.2165 0.1315 ( 685 PWs) bands (ev):
|
|
|
|
-9.7890 -9.7255 -4.2354 -4.1974 0.3565 0.3693 2.4102 2.8780
|
|
|
|
highest occupied level (ev): 5.7375
|
|
|
|
! total energy = -45.88205048 Ry
|
|
Harris-Foulkes estimate = -45.88205048 Ry
|
|
estimated scf accuracy < 3.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.76731706 Ry
|
|
hartree contribution = 15.13157721 Ry
|
|
xc contribution = -14.42217116 Ry
|
|
ewald contribution = -31.82413947 Ry
|
|
|
|
convergence has been achieved in 8 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
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 28.80
|
|
0.00028162 0.00000000 -0.00000000 41.43 0.00 -0.00
|
|
0.00000000 0.00028162 0.00000000 0.00 41.43 0.00
|
|
0.00000000 0.00000000 0.00002403 0.00 0.00 3.53
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/graphite.save/
|
|
|
|
init_run : 25.15s CPU 25.17s WALL ( 2 calls)
|
|
electrons : 4.72s CPU 5.25s WALL ( 8 calls)
|
|
update_pot : 0.30s CPU 0.32s WALL ( 6 calls)
|
|
forces : 0.15s CPU 0.15s WALL ( 8 calls)
|
|
stress : 0.52s CPU 0.54s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.05s WALL ( 2 calls)
|
|
potinit : 25.03s CPU 25.05s WALL ( 2 calls)
|
|
hinit0 : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.91s CPU 3.16s WALL ( 69 calls)
|
|
sum_band : 0.57s CPU 0.62s WALL ( 69 calls)
|
|
v_of_rho : 26.18s CPU 26.35s WALL ( 76 calls)
|
|
newd : 0.11s CPU 0.15s WALL ( 76 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 69 calls)
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vdW_kernel : 24.97s CPU 24.98s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.07s CPU 0.07s WALL ( 1872 calls)
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cegterg : 2.72s CPU 2.95s WALL ( 828 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.01s WALL ( 828 calls)
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addusdens : 0.08s CPU 0.09s WALL ( 69 calls)
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|
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Called by *egterg:
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h_psi : 2.01s CPU 2.18s WALL ( 2848 calls)
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|
s_psi : 0.09s CPU 0.09s WALL ( 2848 calls)
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|
g_psi : 0.01s CPU 0.02s WALL ( 1996 calls)
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|
cdiaghg : 0.35s CPU 0.38s WALL ( 2740 calls)
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|
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Called by h_psi:
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|
h_psi:calbec : 0.14s CPU 0.15s WALL ( 2848 calls)
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|
vloc_psi : 1.76s CPU 1.91s WALL ( 2848 calls)
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add_vuspsi : 0.09s CPU 0.10s WALL ( 2848 calls)
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|
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|
General routines
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|
calbec : 0.20s CPU 0.22s WALL ( 4156 calls)
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|
fft : 0.66s CPU 0.72s WALL ( 5195 calls)
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|
ffts : 0.01s CPU 0.01s WALL ( 145 calls)
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|
fftw : 1.87s CPU 2.03s WALL ( 45108 calls)
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|
interpolate : 0.01s CPU 0.02s WALL ( 76 calls)
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|
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|
Parallel routines
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|
fft_scatt_xy : 0.35s CPU 0.38s WALL ( 50448 calls)
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|
fft_scatt_yz : 0.98s CPU 1.06s WALL ( 50448 calls)
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|
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PWSCF : 31.01s CPU 31.84s WALL
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This run was terminated on: 12:39:58 23Sep2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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