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 9:58:24
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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 150 150 36 9855 9855 1208
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Max 153 153 39 9858 9858 1219
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Sum 303 303 75 19713 19713 2427
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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 = 1164.1169 (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 = 45.00
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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) = ( 0.500000 0.000000 0.000000 )
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a(2) = ( 0.000000 0.707107 0.000000 )
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a(3) = ( 0.000000 0.000000 3.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 2.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.414214 0.000000 )
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b(3) = ( 0.000000 0.000000 0.333333 )
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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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4 Sym. Ops. (no inversion) 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 Rh 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)= 0.0200
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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: 9857 G-vectors FFT dimensions: ( 18, 24, 100)
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Estimated max dynamical RAM per process > 6.71MB
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Estimated total allocated dynamical RAM > 13.42MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.008981
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starting charge 44.94023, renormalised to 45.00000
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negative rho (up, down): 8.993E-03 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 1.0 secs
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per-process dynamical memory: 17.1 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 = 3.0
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negative rho (up, down): 1.019E-02 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -217.17802364 Ry
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Harris-Foulkes estimate = -222.22605062 Ry
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estimated scf accuracy < 10.42090633 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 = 1.00E-02, avg # of iterations = 8.0
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negative rho (up, down): 1.121E-03 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -211.95783236 Ry
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Harris-Foulkes estimate = -233.51974148 Ry
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estimated scf accuracy < 222.34322052 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 = 1.00E-02, avg # of iterations = 4.0
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negative rho (up, down): 1.175E-03 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -221.57030608 Ry
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Harris-Foulkes estimate = -222.36392160 Ry
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estimated scf accuracy < 9.78829666 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 = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 1.309E-03 0.000E+00
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total cpu time spent up to now is 1.5 secs
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total energy = -221.25766357 Ry
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Harris-Foulkes estimate = -221.67382240 Ry
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estimated scf accuracy < 4.08473040 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 = 9.08E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.371E-03 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -221.35925074 Ry
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Harris-Foulkes estimate = -221.36660481 Ry
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estimated scf accuracy < 0.67444135 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 = 1.50E-03, avg # of iterations = 6.0
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negative rho (up, down): 1.425E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -221.61196753 Ry
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Harris-Foulkes estimate = -221.69510991 Ry
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estimated scf accuracy < 2.06678132 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 = 1.50E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.600E-03 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -221.64265827 Ry
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Harris-Foulkes estimate = -221.75721590 Ry
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estimated scf accuracy < 9.34950610 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 = 1.50E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.551E-03 0.000E+00
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total cpu time spent up to now is 2.0 secs
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total energy = -221.55544727 Ry
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Harris-Foulkes estimate = -221.84063252 Ry
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estimated scf accuracy < 9.06973841 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 = 1.50E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.591E-03 0.000E+00
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total cpu time spent up to now is 2.1 secs
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total energy = -221.60007541 Ry
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Harris-Foulkes estimate = -221.62802010 Ry
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estimated scf accuracy < 1.96167500 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 = 1.50E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.610E-03 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -221.58444272 Ry
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Harris-Foulkes estimate = -221.60707730 Ry
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estimated scf accuracy < 0.96318353 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 = 1.50E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.454E-03 0.000E+00
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total cpu time spent up to now is 2.4 secs
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total energy = -221.56873937 Ry
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Harris-Foulkes estimate = -221.59314257 Ry
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estimated scf accuracy < 0.31534377 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 = 7.01E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.370E-03 0.000E+00
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total cpu time spent up to now is 2.5 secs
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total energy = -221.56592948 Ry
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Harris-Foulkes estimate = -221.57870771 Ry
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estimated scf accuracy < 0.16941229 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 = 3.76E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.150E-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 = -221.56927957 Ry
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Harris-Foulkes estimate = -221.57420204 Ry
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estimated scf accuracy < 0.04745756 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 = 1.05E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.302E-02 0.000E+00
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total cpu time spent up to now is 2.7 secs
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total energy = -221.56802776 Ry
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Harris-Foulkes estimate = -221.57277181 Ry
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estimated scf accuracy < 0.06220705 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 = 1.05E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.422E-02 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -221.57084552 Ry
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Harris-Foulkes estimate = -221.57118863 Ry
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estimated scf accuracy < 0.00655274 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 = 1.46E-05, avg # of iterations = 3.0
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negative rho (up, down): 1.458E-02 0.000E+00
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total cpu time spent up to now is 2.9 secs
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total energy = -221.57116073 Ry
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Harris-Foulkes estimate = -221.57126146 Ry
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estimated scf accuracy < 0.00255151 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 = 5.67E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.477E-02 0.000E+00
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total cpu time spent up to now is 3.0 secs
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total energy = -221.57120592 Ry
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Harris-Foulkes estimate = -221.57122713 Ry
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estimated scf accuracy < 0.00063122 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 = 1.40E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.505E-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 = -221.57120407 Ry
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Harris-Foulkes estimate = -221.57122982 Ry
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estimated scf accuracy < 0.00062291 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 = 1.38E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.451E-02 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -221.57121100 Ry
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Harris-Foulkes estimate = -221.57123201 Ry
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estimated scf accuracy < 0.00028785 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 = 6.40E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.435E-02 0.000E+00
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total cpu time spent up to now is 3.3 secs
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total energy = -221.57121791 Ry
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Harris-Foulkes estimate = -221.57122862 Ry
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estimated scf accuracy < 0.00016072 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 = 3.57E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.436E-02 0.000E+00
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total cpu time spent up to now is 3.4 secs
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total energy = -221.57122432 Ry
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Harris-Foulkes estimate = -221.57122493 Ry
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estimated scf accuracy < 0.00001329 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 = 2.95E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.430E-02 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -221.57122493 Ry
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Harris-Foulkes estimate = -221.57122501 Ry
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estimated scf accuracy < 0.00000206 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 = 4.58E-09, avg # of iterations = 2.0
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negative rho (up, down): 1.424E-02 0.000E+00
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total cpu time spent up to now is 3.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1214 PWs) bands (ev):
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-3.5072 -2.1304 -1.7310 -1.5873 -1.0306 -0.3418 -0.3235 -0.2613
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-0.0917 0.3698 0.4883 0.8826 0.9381 0.9911 1.4184 1.6911
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1.7932 1.9838 2.1284 2.4319 2.5103 2.6835 2.7568 3.0686
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3.5104 3.5321 3.6274 4.2069
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the Fermi energy is 2.8152 ev
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! total energy = -221.57122492 Ry
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Harris-Foulkes estimate = -221.57122507 Ry
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estimated scf accuracy < 0.00000058 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -1139.18625655 Ry
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hartree contribution = 596.92768566 Ry
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xc contribution = -40.82224290 Ry
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ewald contribution = 361.50730390 Ry
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smearing contrib. (-TS) = 0.00228497 Ry
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convergence has been achieved in 23 iterations
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Writing output data file Rh011.save
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init_run : 0.90s CPU 0.90s WALL ( 1 calls)
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electrons : 2.66s CPU 2.66s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
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potinit : 0.12s CPU 0.11s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.12s CPU 1.13s WALL ( 23 calls)
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sum_band : 0.67s CPU 0.67s WALL ( 23 calls)
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v_of_rho : 0.34s CPU 0.34s WALL ( 24 calls)
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newd : 0.53s CPU 0.53s WALL ( 24 calls)
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mix_rho : 0.04s CPU 0.03s WALL ( 23 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 47 calls)
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regterg : 1.10s CPU 1.10s 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 : 0.48s CPU 0.48s WALL ( 23 calls)
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Called by *egterg:
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h_psi : 0.64s CPU 0.64s WALL ( 69 calls)
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s_psi : 0.07s CPU 0.07s WALL ( 69 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 45 calls)
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rdiaghg : 0.08s CPU 0.07s WALL ( 68 calls)
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Called by h_psi:
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h_psi:pot : 0.64s CPU 0.64s WALL ( 69 calls)
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h_psi:calbec : 0.17s CPU 0.16s WALL ( 69 calls)
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vloc_psi : 0.41s CPU 0.41s WALL ( 69 calls)
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add_vuspsi : 0.05s CPU 0.07s WALL ( 69 calls)
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General routines
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calbec : 0.24s CPU 0.23s WALL ( 92 calls)
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fft : 0.11s CPU 0.12s WALL ( 310 calls)
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fftw : 0.44s CPU 0.46s WALL ( 1838 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 : 0.06s CPU 0.09s WALL ( 2148 calls)
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PWSCF : 3.64s CPU 3.65s WALL
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This run was terminated on: 9:58:28 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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