mirror of https://gitlab.com/QEF/q-e.git
459 lines
17 KiB
Plaintext
459 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49: 4
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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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2 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 Rhs 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= -0.012822
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starting charge 45.94021, renormalised to 46.00000
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negative rho (up, down): 1.284E-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 1.7 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): 1.772E-02 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -232.89488951 Ry
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Harris-Foulkes estimate = -234.53807969 Ry
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estimated scf accuracy < 3.74171320 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 = 8.13E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.888E-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 = -232.76111219 Ry
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Harris-Foulkes estimate = -234.20135883 Ry
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estimated scf accuracy < 7.30137919 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 = 8.13E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.134E-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 = -233.22003759 Ry
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Harris-Foulkes estimate = -233.90452998 Ry
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estimated scf accuracy < 5.91993537 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 = 8.13E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.340E-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 = -233.43145649 Ry
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Harris-Foulkes estimate = -233.55739929 Ry
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estimated scf accuracy < 1.61223309 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 = 3.50E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.380E-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 = -233.50028442 Ry
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Harris-Foulkes estimate = -233.53000938 Ry
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estimated scf accuracy < 1.03953891 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 = 2.26E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.504E-02 0.000E+00
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total cpu time spent up to now is 4.1 secs
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total energy = -233.48410010 Ry
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Harris-Foulkes estimate = -233.53836582 Ry
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estimated scf accuracy < 2.44922198 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 = 2.26E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.703E-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 = -233.48644460 Ry
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Harris-Foulkes estimate = -233.50980250 Ry
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estimated scf accuracy < 0.16198389 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 = 3.52E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.815E-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 = -233.49859652 Ry
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Harris-Foulkes estimate = -233.55562714 Ry
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estimated scf accuracy < 3.61591690 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 = 3.52E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.979E-02 0.000E+00
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total cpu time spent up to now is 5.2 secs
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total energy = -233.44049946 Ry
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Harris-Foulkes estimate = -233.53963686 Ry
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estimated scf accuracy < 1.82154266 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 = 3.52E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.271E-02 0.000E+00
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total cpu time spent up to now is 5.6 secs
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total energy = -233.50166306 Ry
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Harris-Foulkes estimate = -233.51244864 Ry
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estimated scf accuracy < 0.53286139 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 = 3.52E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.420E-02 0.000E+00
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total cpu time spent up to now is 6.0 secs
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total energy = -233.49868565 Ry
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Harris-Foulkes estimate = -233.50476700 Ry
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estimated scf accuracy < 0.12580325 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 = 2.73E-04, 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 6.5 secs
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total energy = -233.50220667 Ry
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Harris-Foulkes estimate = -233.50354407 Ry
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estimated scf accuracy < 0.03734685 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 = 8.12E-05, 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 6.9 secs
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total energy = -233.50308140 Ry
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Harris-Foulkes estimate = -233.50306043 Ry
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estimated scf accuracy < 0.00111412 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 = 2.42E-06, avg # of iterations = 6.0
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negative rho (up, down): 3.386E-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 = -233.50316239 Ry
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Harris-Foulkes estimate = -233.50313972 Ry
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estimated scf accuracy < 0.00018245 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 = 3.97E-07, avg # of iterations = 3.0
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negative rho (up, down): 3.377E-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 = -233.50319151 Ry
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Harris-Foulkes estimate = -233.50319374 Ry
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estimated scf accuracy < 0.00023152 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 = 3.97E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.350E-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 = -233.50319940 Ry
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Harris-Foulkes estimate = -233.50320228 Ry
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estimated scf accuracy < 0.00009968 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 = 2.17E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.353E-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 = -233.50320044 Ry
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Harris-Foulkes estimate = -233.50320960 Ry
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estimated scf accuracy < 0.00034649 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 = 2.17E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.348E-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 = -233.50320584 Ry
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Harris-Foulkes estimate = -233.50320635 Ry
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estimated scf accuracy < 0.00003340 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 = 7.26E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.347E-02 0.000E+00
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total cpu time spent up to now is 9.3 secs
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total energy = -233.50320672 Ry
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Harris-Foulkes estimate = -233.50320689 Ry
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estimated scf accuracy < 0.00000312 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 = 6.78E-09, avg # of iterations = 3.0
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negative rho (up, down): 3.346E-02 0.000E+00
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total cpu time spent up to now is 9.7 secs
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total energy = -233.50320669 Ry
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Harris-Foulkes estimate = -233.50320737 Ry
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estimated scf accuracy < 0.00001808 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 = 6.78E-09, avg # of iterations = 1.0
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negative rho (up, down): 3.344E-02 0.000E+00
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total cpu time spent up to now is 10.2 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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-5.1686 -4.9252 -4.8124 -4.4933 -4.1511 -3.9901 -3.8309 -3.7513
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-3.7054 -3.2060 -3.1749 -3.1434 -2.9095 -2.8404 -2.7001 -2.5611
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-2.5309 -2.5135 -2.4683 -2.4521 -2.3792 -2.3318 -2.2850 -2.1842
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-2.1554 -2.0933 -1.9436 -0.9014
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the Fermi energy is -2.1880 ev
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! total energy = -233.50320695 Ry
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Harris-Foulkes estimate = -233.50320712 Ry
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estimated scf accuracy < 0.00000099 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -401.89332023 Ry
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hartree contribution = 222.45215326 Ry
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xc contribution = -41.78420203 Ry
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ewald contribution = -12.26291846 Ry
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smearing contrib. (-TS) = -0.01491949 Ry
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convergence has been achieved in 21 iterations
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Writing output data file Rh011bulk.save
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init_run : 1.68s CPU 1.69s WALL ( 1 calls)
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electrons : 8.40s CPU 8.41s 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 : 0.38s CPU 0.38s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.17s CPU 3.18s WALL ( 21 calls)
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sum_band : 2.26s CPU 2.26s WALL ( 21 calls)
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v_of_rho : 1.19s CPU 1.20s WALL ( 22 calls)
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newd : 1.82s CPU 1.83s WALL ( 22 calls)
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mix_rho : 0.10s CPU 0.10s WALL ( 21 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.05s WALL ( 43 calls)
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regterg : 3.08s CPU 3.09s WALL ( 21 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 21 calls)
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addusdens : 1.66s CPU 1.65s WALL ( 21 calls)
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Called by *egterg:
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h_psi : 1.96s CPU 1.98s WALL ( 54 calls)
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s_psi : 0.23s CPU 0.25s WALL ( 54 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 32 calls)
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rdiaghg : 0.04s CPU 0.05s WALL ( 53 calls)
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Called by h_psi:
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h_psi:pot : 1.95s CPU 1.97s WALL ( 54 calls)
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h_psi:calbec : 0.49s CPU 0.48s WALL ( 54 calls)
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vloc_psi : 1.24s CPU 1.25s WALL ( 54 calls)
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add_vuspsi : 0.23s CPU 0.25s WALL ( 54 calls)
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General routines
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calbec : 0.70s CPU 0.70s WALL ( 75 calls)
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fft : 0.44s CPU 0.43s WALL ( 284 calls)
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fftw : 1.38s CPU 1.38s WALL ( 1546 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 : 0.36s CPU 0.34s WALL ( 1830 calls)
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PWSCF : 10.16s CPU 10.19s WALL
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This run was terminated on: 9:49:15 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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