mirror of https://gitlab.com/QEF/q-e.git
483 lines
18 KiB
Plaintext
483 lines
18 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49:28
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized
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file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized
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gamma-point specific algorithms are used
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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 605 605 149 32827 32827 4101
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Max 606 606 154 32830 32830 4106
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Sum 1211 1211 303 65657 65657 8207
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bravais-lattice index = 0
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lattice parameter (alat) = 10.3151 a.u.
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unit-cell volume = 3880.3908 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 46.00
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number of Kohn-Sham states= 28
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 10.315100 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.414214 0.000000 )
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a(3) = ( 0.000000 0.000000 2.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 0.707107 0.000000 )
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b(3) = ( 0.000000 0.000000 0.400000 )
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PseudoPot. # 1 for Rh read from file:
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/home/pietro/espresso-svn/pseudo/Rh.pbe-rrkjus_lb.UPF
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MD5 check sum: 3bfcc64d8e7ab8bb9276227604551c72
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Pseudo is Ultrasoft, Zval = 9.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1491 points, 3 beta functions with:
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l(1) = 1
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l(2) = 2
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l(3) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Rh read from file:
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/home/pietro/espresso-svn/pseudo/Rhs.pbe-rrkjus_lb.UPF
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MD5 check sum: 954e0d0f6abefe0e4771132aa4dc23b1
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Pseudo is Ultrasoft, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1491 points, 3 beta functions with:
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l(1) = 1
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l(2) = 2
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l(3) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Rh 9.00 1.00000 Rh( 1.00)
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Rhs 10.00 1.00000 Rh( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Rh tau( 1) = ( 0.2500000 0.3500000 0.5000000 )
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2 Rhs tau( 2) = ( 0.0000000 0.0000000 0.2500000 )
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3 Rh tau( 3) = ( 0.2500000 0.3500000 0.0000000 )
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4 Rh tau( 4) = ( 0.0000000 0.0000000 -0.2500000 )
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5 Rh tau( 5) = ( 0.2500000 0.3500000 -0.5000000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 32829 G-vectors FFT dimensions: ( 36, 48, 90)
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Estimated max dynamical RAM per process > 22.27MB
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Estimated total allocated dynamical RAM > 44.54MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.013103
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starting charge 45.94021, renormalised to 46.00000
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negative rho (up, down): 1.312E-02 0.000E+00
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Starting wfc are 30 randomized atomic wfcs
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total cpu time spent up to now is 2.0 secs
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per-process dynamical memory: 45.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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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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negative rho (up, down): 1.807E-02 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -232.63926460 Ry
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Harris-Foulkes estimate = -234.56900036 Ry
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estimated scf accuracy < 4.31669375 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.894E-02 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -232.24427912 Ry
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Harris-Foulkes estimate = -234.82518683 Ry
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estimated scf accuracy < 17.64531561 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.956E-02 0.000E+00
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total cpu time spent up to now is 3.6 secs
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total energy = -232.88430390 Ry
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Harris-Foulkes estimate = -234.32971190 Ry
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estimated scf accuracy < 13.75704106 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.004E-02 0.000E+00
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total cpu time spent up to now is 4.0 secs
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total energy = -232.92684957 Ry
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Harris-Foulkes estimate = -234.39922606 Ry
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estimated scf accuracy < 25.02119882 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.253E-02 0.000E+00
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total cpu time spent up to now is 4.5 secs
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total energy = -232.79677897 Ry
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Harris-Foulkes estimate = -234.06165695 Ry
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estimated scf accuracy < 19.40018269 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.260E-02 0.000E+00
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total cpu time spent up to now is 4.9 secs
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total energy = -233.66443040 Ry
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Harris-Foulkes estimate = -233.73310941 Ry
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estimated scf accuracy < 5.80132746 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.38E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.385E-02 0.000E+00
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total cpu time spent up to now is 5.3 secs
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total energy = -233.62633960 Ry
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Harris-Foulkes estimate = -233.68942907 Ry
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estimated scf accuracy < 3.24234732 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.05E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.623E-02 0.000E+00
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total cpu time spent up to now is 5.8 secs
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total energy = -233.46620568 Ry
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Harris-Foulkes estimate = -233.64522543 Ry
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estimated scf accuracy < 2.40066527 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.22E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.830E-02 0.000E+00
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total cpu time spent up to now is 6.3 secs
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total energy = -233.52117813 Ry
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Harris-Foulkes estimate = -233.55356476 Ry
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estimated scf accuracy < 1.08085935 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.35E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.928E-02 0.000E+00
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total cpu time spent up to now is 6.8 secs
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total energy = -233.50711514 Ry
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Harris-Foulkes estimate = -233.55698857 Ry
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estimated scf accuracy < 1.15638444 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.35E-03, avg # of iterations = 1.0
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negative rho (up, down): 3.163E-02 0.000E+00
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total cpu time spent up to now is 7.3 secs
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total energy = -233.50801632 Ry
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Harris-Foulkes estimate = -233.54431221 Ry
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estimated scf accuracy < 1.49290946 Ry
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iteration # 12 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.35E-03, avg # of iterations = 1.0
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negative rho (up, down): 3.286E-02 0.000E+00
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total cpu time spent up to now is 7.7 secs
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total energy = -233.52700398 Ry
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Harris-Foulkes estimate = -233.52936378 Ry
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estimated scf accuracy < 0.10870015 Ry
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iteration # 13 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.36E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.438E-02 0.000E+00
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total cpu time spent up to now is 8.1 secs
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total energy = -233.52667911 Ry
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Harris-Foulkes estimate = -233.52785148 Ry
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estimated scf accuracy < 0.03696925 Ry
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iteration # 14 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.04E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.482E-02 0.000E+00
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total cpu time spent up to now is 8.6 secs
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total energy = -233.52747409 Ry
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Harris-Foulkes estimate = -233.52752839 Ry
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estimated scf accuracy < 0.00265399 Ry
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iteration # 15 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.77E-06, avg # of iterations = 6.0
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negative rho (up, down): 3.448E-02 0.000E+00
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total cpu time spent up to now is 9.0 secs
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total energy = -233.52773779 Ry
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Harris-Foulkes estimate = -233.52790968 Ry
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estimated scf accuracy < 0.00558290 Ry
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iteration # 16 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.77E-06, avg # of iterations = 1.0
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negative rho (up, down): 3.438E-02 0.000E+00
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total cpu time spent up to now is 9.4 secs
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total energy = -233.52785219 Ry
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Harris-Foulkes estimate = -233.52783922 Ry
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estimated scf accuracy < 0.00096364 Ry
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iteration # 17 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.09E-06, avg # of iterations = 1.0
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negative rho (up, down): 3.425E-02 0.000E+00
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total cpu time spent up to now is 9.8 secs
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total energy = -233.52787973 Ry
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Harris-Foulkes estimate = -233.52787987 Ry
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estimated scf accuracy < 0.00009829 Ry
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iteration # 18 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.14E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.419E-02 0.000E+00
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total cpu time spent up to now is 10.2 secs
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total energy = -233.52788541 Ry
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Harris-Foulkes estimate = -233.52788445 Ry
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estimated scf accuracy < 0.00004965 Ry
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iteration # 19 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.08E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.414E-02 0.000E+00
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total cpu time spent up to now is 10.6 secs
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total energy = -233.52789007 Ry
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Harris-Foulkes estimate = -233.52789104 Ry
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estimated scf accuracy < 0.00001733 Ry
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iteration # 20 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.77E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.411E-02 0.000E+00
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total cpu time spent up to now is 11.1 secs
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total energy = -233.52789178 Ry
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Harris-Foulkes estimate = -233.52789168 Ry
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estimated scf accuracy < 0.00001118 Ry
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iteration # 21 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.43E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.412E-02 0.000E+00
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total cpu time spent up to now is 11.5 secs
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total energy = -233.52789237 Ry
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Harris-Foulkes estimate = -233.52789307 Ry
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estimated scf accuracy < 0.00002242 Ry
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iteration # 22 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.43E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.410E-02 0.000E+00
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total cpu time spent up to now is 12.0 secs
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total energy = -233.52789335 Ry
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Harris-Foulkes estimate = -233.52789309 Ry
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estimated scf accuracy < 0.00000717 Ry
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iteration # 23 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.56E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.413E-02 0.000E+00
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total cpu time spent up to now is 12.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 4104 PWs) bands (ev):
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-5.1188 -4.8386 -4.7596 -4.5581 -4.0097 -3.9452 -3.8275 -3.8060
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-3.7597 -3.1878 -3.1723 -3.1322 -2.8745 -2.8478 -2.7799 -2.7356
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-2.5380 -2.5125 -2.4777 -2.4152 -2.3812 -2.3138 -2.2783 -2.1864
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-2.1633 -2.0548 -1.9062 -0.8320
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the Fermi energy is -2.1857 ev
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! total energy = -233.52789398 Ry
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Harris-Foulkes estimate = -233.52789396 Ry
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estimated scf accuracy < 0.00000046 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -398.77595227 Ry
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hartree contribution = 220.90367222 Ry
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xc contribution = -41.80144093 Ry
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ewald contribution = -13.84654969 Ry
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smearing contrib. (-TS) = -0.00762330 Ry
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convergence has been achieved in 23 iterations
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Writing output data file Rh011lay1.save
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init_run : 1.90s CPU 1.92s WALL ( 1 calls)
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electrons : 10.37s CPU 10.39s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
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potinit : 0.47s CPU 0.48s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.93s CPU 3.93s WALL ( 23 calls)
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sum_band : 2.85s CPU 2.85s WALL ( 23 calls)
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v_of_rho : 1.45s CPU 1.45s WALL ( 24 calls)
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newd : 2.18s CPU 2.18s WALL ( 24 calls)
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mix_rho : 0.13s CPU 0.13s WALL ( 23 calls)
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Called by c_bands:
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init_us_2 : 0.09s CPU 0.06s WALL ( 47 calls)
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regterg : 3.81s CPU 3.81s WALL ( 23 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 23 calls)
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addusdens : 2.07s CPU 2.07s WALL ( 23 calls)
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Called by *egterg:
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h_psi : 2.47s CPU 2.49s WALL ( 55 calls)
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s_psi : 0.34s CPU 0.32s WALL ( 55 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 31 calls)
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rdiaghg : 0.06s CPU 0.05s WALL ( 54 calls)
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Called by h_psi:
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h_psi:pot : 2.46s CPU 2.47s WALL ( 55 calls)
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h_psi:calbec : 0.53s CPU 0.54s WALL ( 55 calls)
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vloc_psi : 1.62s CPU 1.61s WALL ( 55 calls)
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add_vuspsi : 0.31s CPU 0.32s WALL ( 55 calls)
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General routines
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calbec : 0.79s CPU 0.80s WALL ( 78 calls)
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fft : 0.55s CPU 0.59s WALL ( 310 calls)
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fftw : 1.80s CPU 1.78s WALL ( 1690 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 0.58s CPU 0.53s WALL ( 2000 calls)
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PWSCF : 12.38s CPU 12.43s WALL
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This run was terminated on: 9:49:40 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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