mirror of https://gitlab.com/QEF/q-e.git
352 lines
14 KiB
Plaintext
352 lines
14 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 20Sep2019 at 16: 9: 7
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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 2276 1235 259
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Max 67 47 16 2279 1237 264
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Sum 265 187 61 9111 4943 1045
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6463 a.u.
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unit-cell volume = 224.3370 (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-12
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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)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
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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 2.582543 )
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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 0.387215 )
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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 1.2912714 )
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4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
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number of k points= 6
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
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k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
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k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
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k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
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k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
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k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
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Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
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Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 48)
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Estimated max dynamical RAM per process > 3.39 MB
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Estimated total dynamical RAM > 13.58 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 25.4 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 25.4 secs
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total energy = -45.81537064 Ry
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Harris-Foulkes estimate = -46.05259572 Ry
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estimated scf accuracy < 0.42906803 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 = 2.68E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 25.5 secs
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total energy = -45.87729814 Ry
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Harris-Foulkes estimate = -45.87595856 Ry
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estimated scf accuracy < 0.00525176 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 = 3.28E-05, avg # of iterations = 2.5
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total cpu time spent up to now is 25.5 secs
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total energy = -45.87812971 Ry
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Harris-Foulkes estimate = -45.87794212 Ry
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estimated scf accuracy < 0.00039868 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 = 2.49E-06, avg # of iterations = 1.5
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total cpu time spent up to now is 25.5 secs
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total energy = -45.87816598 Ry
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Harris-Foulkes estimate = -45.87816437 Ry
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estimated scf accuracy < 0.00000423 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 = 2.64E-08, avg # of iterations = 3.5
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total cpu time spent up to now is 25.6 secs
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total energy = -45.87816949 Ry
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Harris-Foulkes estimate = -45.87816934 Ry
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estimated scf accuracy < 0.00000034 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 = 2.14E-09, avg # of iterations = 3.3
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total cpu time spent up to now is 25.6 secs
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total energy = -45.87816953 Ry
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Harris-Foulkes estimate = -45.87816960 Ry
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estimated scf accuracy < 0.00000013 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 = 8.30E-10, avg # of iterations = 2.7
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total cpu time spent up to now is 25.7 secs
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total energy = -45.87816956 Ry
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Harris-Foulkes estimate = -45.87816957 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.76E-10, avg # of iterations = 2.7
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total cpu time spent up to now is 25.7 secs
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total energy = -45.87816957 Ry
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Harris-Foulkes estimate = -45.87816957 Ry
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estimated scf accuracy < 1.8E-10 Ry
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iteration # 9 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.10E-12, avg # of iterations = 3.8
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total cpu time spent up to now is 25.8 secs
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total energy = -45.87816957 Ry
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Harris-Foulkes estimate = -45.87816957 Ry
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estimated scf accuracy < 1.1E-10 Ry
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iteration # 10 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.67E-13, avg # of iterations = 2.7
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total cpu time spent up to now is 25.8 secs
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total energy = -45.87816957 Ry
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Harris-Foulkes estimate = -45.87816957 Ry
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estimated scf accuracy < 3.1E-12 Ry
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iteration # 11 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.8
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total cpu time spent up to now is 25.9 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
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-10.9292 -10.6363 0.5597 1.2917 1.3409 2.2425 2.3780 2.4123
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k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
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-7.4066 -7.1849 -4.4847 -4.3166 0.0918 0.1800 4.5348 5.6329
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k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
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-9.4801 -9.2135 -1.4960 -1.3776 0.8616 0.9353 2.2769 3.8186
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k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
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-11.6656 -11.3594 -0.3285 1.4093 3.0718 3.1253 3.7433 3.7832
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k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
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-5.8014 -5.6911 -4.8560 -4.8135 -2.1716 -2.0649 6.2356 6.8601
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k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
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-8.7696 -8.5164 -3.1851 -3.0257 1.4468 1.5077 3.0669 4.4844
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highest occupied level (ev): 6.8601
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! total energy = -45.87816957 Ry
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Harris-Foulkes estimate = -45.87816957 Ry
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estimated scf accuracy < 8.5E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -7.16846936 Ry
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hartree contribution = 11.99235762 Ry
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xc contribution = -14.43288043 Ry
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ewald contribution = -36.26917740 Ry
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convergence has been achieved in 11 iterations
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Writing output data file /benchmarks/tempdir/graphite.save/
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init_run : 25.23s CPU 25.25s WALL ( 1 calls)
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electrons : 0.42s CPU 0.49s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
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potinit : 25.20s CPU 25.21s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.21s CPU 0.24s WALL ( 11 calls)
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sum_band : 0.05s CPU 0.06s WALL ( 11 calls)
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v_of_rho : 25.33s CPU 25.37s WALL ( 12 calls)
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newd : 0.01s CPU 0.02s WALL ( 12 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
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vdW_kernel : 25.18s CPU 25.19s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 138 calls)
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cegterg : 0.20s CPU 0.22s WALL ( 66 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
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addusdens : 0.01s CPU 0.01s WALL ( 11 calls)
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Called by *egterg:
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h_psi : 0.15s CPU 0.17s WALL ( 243 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 243 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 171 calls)
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cdiaghg : 0.03s CPU 0.03s WALL ( 237 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 243 calls)
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vloc_psi : 0.13s CPU 0.14s WALL ( 243 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 243 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 309 calls)
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fft : 0.08s CPU 0.08s WALL ( 753 calls)
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ffts : 0.00s CPU 0.00s WALL ( 23 calls)
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fftw : 0.14s CPU 0.15s WALL ( 3744 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 12 calls)
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Parallel routines
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fft_scatt_xy : 0.03s CPU 0.03s WALL ( 4520 calls)
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fft_scatt_yz : 0.08s CPU 0.09s WALL ( 4520 calls)
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PWSCF : 25.76s CPU 25.93s WALL
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This run was terminated on: 16: 9:33 20Sep2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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