mirror of https://gitlab.com/QEF/q-e.git
361 lines
14 KiB
Plaintext
361 lines
14 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:17:25
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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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-DF2 ( 1 4 13 0 2 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-DF2 ( 1 4 13 0 2 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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/home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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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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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac
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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, 45)
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Estimated max dynamical RAM per process > 1.68Mb
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Estimated total allocated dynamical RAM > 6.74Mb
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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 wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 15.3 Mb
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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 0.7 secs
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total energy = -45.91519432 Ry
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Harris-Foulkes estimate = -46.17496379 Ry
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estimated scf accuracy < 0.45795420 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 = 2.86E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -45.98706255 Ry
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Harris-Foulkes estimate = -45.98625579 Ry
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estimated scf accuracy < 0.00652654 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 = 4.08E-05, avg # of iterations = 2.3
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total cpu time spent up to now is 0.9 secs
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total energy = -45.98799936 Ry
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Harris-Foulkes estimate = -45.98781236 Ry
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estimated scf accuracy < 0.00049065 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 = 3.07E-06, avg # of iterations = 1.7
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total cpu time spent up to now is 1.0 secs
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total energy = -45.98804714 Ry
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Harris-Foulkes estimate = -45.98804479 Ry
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estimated scf accuracy < 0.00000380 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 = 2.38E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 1.1 secs
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total energy = -45.98805014 Ry
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Harris-Foulkes estimate = -45.98804999 Ry
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estimated scf accuracy < 0.00000039 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 = 2.44E-09, avg # of iterations = 3.3
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total cpu time spent up to now is 1.2 secs
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total energy = -45.98805017 Ry
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Harris-Foulkes estimate = -45.98805032 Ry
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estimated scf accuracy < 0.00000029 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 = 1.82E-09, avg # of iterations = 2.7
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total cpu time spent up to now is 1.4 secs
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total energy = -45.98805024 Ry
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Harris-Foulkes estimate = -45.98805025 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 = 1.65E-10, avg # of iterations = 2.7
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total cpu time spent up to now is 1.5 secs
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total energy = -45.98805025 Ry
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Harris-Foulkes estimate = -45.98805025 Ry
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estimated scf accuracy < 2.4E-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 = 1.50E-12, avg # of iterations = 2.8
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total cpu time spent up to now is 1.6 secs
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total energy = -45.98805025 Ry
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Harris-Foulkes estimate = -45.98805025 Ry
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estimated scf accuracy < 1.0E-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 = 6.53E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 1.7 secs
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total energy = -45.98805025 Ry
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Harris-Foulkes estimate = -45.98805025 Ry
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estimated scf accuracy < 2.3E-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 = 2.5
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total cpu time spent up to now is 1.8 secs
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total energy = -45.98805025 Ry
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Harris-Foulkes estimate = -45.98805025 Ry
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estimated scf accuracy < 3.9E-12 Ry
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iteration # 12 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 = 1.0
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total cpu time spent up to now is 1.9 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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-10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756
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k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
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-7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480
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k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
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-9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405
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k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
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-11.6567 -11.3454 -0.3473 1.4346 3.0140 3.0673 3.6834 3.7231
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k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
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-5.8295 -5.7180 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631
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k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
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-8.7717 -8.5151 -3.1999 -3.0392 1.4121 1.4733 3.0530 4.5048
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highest occupied level (ev): 6.8631
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! total energy = -45.98805025 Ry
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Harris-Foulkes estimate = -45.98805025 Ry
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estimated scf accuracy < 3.2E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -7.19711967 Ry
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hartree contribution = 12.04270733 Ry
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xc contribution = -14.56446051 Ry
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ewald contribution = -36.26917740 Ry
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convergence has been achieved in 12 iterations
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Writing output data file graphite.save
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init_run : 0.15s CPU 0.18s WALL ( 1 calls)
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electrons : 1.16s CPU 1.31s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
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potinit : 0.05s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.60s CPU 0.69s WALL ( 12 calls)
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sum_band : 0.19s CPU 0.20s WALL ( 12 calls)
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v_of_rho : 0.35s CPU 0.37s WALL ( 13 calls)
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newd : 0.04s CPU 0.05s WALL ( 13 calls)
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mix_rho : 0.00s CPU 0.01s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.01s WALL ( 150 calls)
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cegterg : 0.58s CPU 0.66s WALL ( 72 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls)
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addusdens : 0.05s CPU 0.05s WALL ( 12 calls)
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Called by *egterg:
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h_psi : 0.47s CPU 0.52s WALL ( 248 calls)
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s_psi : 0.02s CPU 0.03s WALL ( 248 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 170 calls)
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cdiaghg : 0.03s CPU 0.05s WALL ( 242 calls)
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Called by h_psi:
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h_psi:pot : 0.47s CPU 0.52s WALL ( 248 calls)
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h_psi:calbec : 0.05s CPU 0.04s WALL ( 248 calls)
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vloc_psi : 0.39s CPU 0.45s WALL ( 248 calls)
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add_vuspsi : 0.02s CPU 0.03s WALL ( 248 calls)
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General routines
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calbec : 0.07s CPU 0.07s WALL ( 320 calls)
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fft : 0.08s CPU 0.13s WALL ( 853 calls)
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ffts : 0.01s CPU 0.01s WALL ( 25 calls)
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fftw : 0.42s CPU 0.49s WALL ( 3988 calls)
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interpolate : 0.01s CPU 0.02s WALL ( 25 calls)
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davcio : 0.00s CPU 0.00s WALL ( 6 calls)
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Parallel routines
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fft_scatter : 0.10s CPU 0.17s WALL ( 4866 calls)
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PWSCF : 1.75s CPU 1.98s WALL
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This run was terminated on: 17:17:27 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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