mirror of https://gitlab.com/QEF/q-e.git
471 lines
17 KiB
Plaintext
471 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49:15
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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 Rhs 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)= 0.0300
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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= -0.013655
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starting charge 45.94021, renormalised to 46.00000
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negative rho (up, down): 1.367E-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 1.8 secs
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per-process dynamical memory: 45.0 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): 1.896E-02 0.000E+00
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total cpu time spent up to now is 2.3 secs
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total energy = -232.28045507 Ry
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Harris-Foulkes estimate = -234.59204211 Ry
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estimated scf accuracy < 5.09009048 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 = 4.0
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negative rho (up, down): 1.913E-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 = -231.67573480 Ry
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Harris-Foulkes estimate = -235.86990326 Ry
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estimated scf accuracy < 30.56671955 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): 1.985E-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 = -232.97890934 Ry
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Harris-Foulkes estimate = -234.26634403 Ry
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estimated scf accuracy < 12.23222785 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): 2.060E-02 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -233.27877180 Ry
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Harris-Foulkes estimate = -233.92964050 Ry
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estimated scf accuracy < 5.83884613 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 = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 2.267E-02 0.000E+00
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total cpu time spent up to now is 4.3 secs
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total energy = -232.95409801 Ry
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Harris-Foulkes estimate = -233.77396294 Ry
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estimated scf accuracy < 10.29444325 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 = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 2.330E-02 0.000E+00
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total cpu time spent up to now is 4.8 secs
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total energy = -233.58674864 Ry
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Harris-Foulkes estimate = -233.84616167 Ry
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estimated scf accuracy < 8.87697838 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 = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 2.466E-02 0.000E+00
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total cpu time spent up to now is 5.4 secs
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total energy = -233.69805208 Ry
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Harris-Foulkes estimate = -233.78405296 Ry
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estimated scf accuracy < 4.47915760 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 = 9.74E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.613E-02 0.000E+00
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total cpu time spent up to now is 5.9 secs
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total energy = -233.61016909 Ry
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Harris-Foulkes estimate = -233.72512436 Ry
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estimated scf accuracy < 2.38798258 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 = 5.19E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.897E-02 0.000E+00
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total cpu time spent up to now is 6.5 secs
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total energy = -233.51903992 Ry
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Harris-Foulkes estimate = -233.62876131 Ry
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estimated scf accuracy < 1.98690537 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 = 4.32E-03, avg # of iterations = 1.0
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negative rho (up, down): 3.085E-02 0.000E+00
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total cpu time spent up to now is 7.0 secs
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total energy = -233.55606570 Ry
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Harris-Foulkes estimate = -233.56036871 Ry
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estimated scf accuracy < 0.04633678 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 = 1.01E-04, avg # of iterations = 3.0
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negative rho (up, down): 3.389E-02 0.000E+00
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total cpu time spent up to now is 7.6 secs
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total energy = -233.55135898 Ry
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Harris-Foulkes estimate = -233.55885964 Ry
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estimated scf accuracy < 0.07087232 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 = 1.01E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.514E-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 = -233.54693678 Ry
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Harris-Foulkes estimate = -233.56471325 Ry
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estimated scf accuracy < 0.65686441 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 = 1.01E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.572E-02 0.000E+00
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total cpu time spent up to now is 8.7 secs
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total energy = -233.55626868 Ry
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Harris-Foulkes estimate = -233.55776198 Ry
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estimated scf accuracy < 0.02502638 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 = 5.44E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.690E-02 0.000E+00
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total cpu time spent up to now is 9.2 secs
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total energy = -233.55671497 Ry
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Harris-Foulkes estimate = -233.55781254 Ry
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estimated scf accuracy < 0.02084791 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 = 4.53E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.703E-02 0.000E+00
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total cpu time spent up to now is 9.6 secs
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total energy = -233.55771356 Ry
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Harris-Foulkes estimate = -233.55765948 Ry
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estimated scf accuracy < 0.00914304 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 = 1.99E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.703E-02 0.000E+00
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total cpu time spent up to now is 10.0 secs
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total energy = -233.55736630 Ry
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Harris-Foulkes estimate = -233.55774642 Ry
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estimated scf accuracy < 0.01033940 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 = 1.99E-05, avg # of iterations = 1.0
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negative rho (up, down): 3.710E-02 0.000E+00
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total cpu time spent up to now is 10.4 secs
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total energy = -233.55760489 Ry
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Harris-Foulkes estimate = -233.55762171 Ry
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estimated scf accuracy < 0.00101294 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 = 2.20E-06, avg # of iterations = 6.0
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negative rho (up, down): 3.684E-02 0.000E+00
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total cpu time spent up to now is 10.8 secs
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total energy = -233.55762091 Ry
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Harris-Foulkes estimate = -233.55762479 Ry
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estimated scf accuracy < 0.00014157 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 = 3.08E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.685E-02 0.000E+00
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total cpu time spent up to now is 11.3 secs
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total energy = -233.55762505 Ry
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Harris-Foulkes estimate = -233.55762724 Ry
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estimated scf accuracy < 0.00002265 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 = 4.92E-08, avg # of iterations = 3.0
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negative rho (up, down): 3.675E-02 0.000E+00
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total cpu time spent up to now is 11.8 secs
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total energy = -233.55762575 Ry
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Harris-Foulkes estimate = -233.55762980 Ry
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estimated scf accuracy < 0.00009960 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 = 4.92E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.669E-02 0.000E+00
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total cpu time spent up to now is 12.4 secs
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total energy = -233.55762869 Ry
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Harris-Foulkes estimate = -233.55762859 Ry
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estimated scf accuracy < 0.00000713 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 = 1.55E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.668E-02 0.000E+00
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total cpu time spent up to now is 12.9 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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-5.0704 -4.7749 -4.7503 -4.4396 -3.9892 -3.8762 -3.8447 -3.7018
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-3.6906 -3.2596 -3.2274 -3.1401 -3.0474 -2.9813 -2.7592 -2.6163
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-2.5885 -2.5331 -2.4514 -2.4078 -2.3379 -2.2738 -2.2263 -2.1865
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-2.1452 -2.0352 -1.8929 -0.8000
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the Fermi energy is -2.1591 ev
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! total energy = -233.55762890 Ry
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Harris-Foulkes estimate = -233.55762899 Ry
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estimated scf accuracy < 0.00000081 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -393.50811930 Ry
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hartree contribution = 218.29267581 Ry
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xc contribution = -41.80478830 Ry
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ewald contribution = -16.52166303 Ry
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smearing contrib. (-TS) = -0.01573409 Ry
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convergence has been achieved in 22 iterations
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Writing output data file Rh011surf.save
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init_run : 1.76s CPU 1.76s WALL ( 1 calls)
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electrons : 11.02s CPU 11.08s 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 : 0.39s CPU 0.39s WALL ( 1 calls)
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Called by electrons:
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c_bands : 4.18s CPU 4.20s WALL ( 22 calls)
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sum_band : 3.01s CPU 3.03s WALL ( 22 calls)
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v_of_rho : 1.52s CPU 1.53s WALL ( 23 calls)
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newd : 2.29s CPU 2.31s WALL ( 23 calls)
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mix_rho : 0.14s CPU 0.14s WALL ( 22 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.06s WALL ( 45 calls)
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regterg : 4.05s CPU 4.07s WALL ( 22 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
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addusdens : 2.23s CPU 2.22s WALL ( 22 calls)
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Called by *egterg:
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h_psi : 2.67s CPU 2.67s WALL ( 61 calls)
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s_psi : 0.34s CPU 0.33s WALL ( 61 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 38 calls)
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rdiaghg : 0.06s CPU 0.06s WALL ( 60 calls)
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Called by h_psi:
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h_psi:pot : 2.65s CPU 2.66s WALL ( 61 calls)
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h_psi:calbec : 0.56s CPU 0.55s WALL ( 61 calls)
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vloc_psi : 1.76s CPU 1.77s WALL ( 61 calls)
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add_vuspsi : 0.33s CPU 0.33s WALL ( 61 calls)
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General routines
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calbec : 0.79s CPU 0.80s WALL ( 83 calls)
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fft : 0.78s CPU 0.80s WALL ( 297 calls)
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fftw : 1.98s CPU 1.97s WALL ( 1640 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 : 0.86s CPU 0.88s WALL ( 1937 calls)
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PWSCF : 12.87s CPU 12.94s WALL
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This run was terminated on: 9:49:28 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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