mirror of https://gitlab.com/QEF/q-e.git
537 lines
19 KiB
Plaintext
537 lines
19 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:50
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 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 1168 419 104 60163 13005 1648
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Max 1171 422 106 60166 13010 1658
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Sum 4677 1685 421 240657 52035 6619
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bravais-lattice index = 1
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lattice parameter (alat) = 14.0000 a.u.
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unit-cell volume = 2744.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.2500
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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)= 14.000000 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 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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Pseudo is Ultrasoft + core correction, 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 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69340 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.500
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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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 120329 G-vectors FFT dimensions: ( 80, 80, 80)
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Smooth grid: 26018 G-vectors FFT dimensions: ( 48, 48, 48)
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Occupations read from input
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Spin-up
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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Spin-down
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0.0000 0.8000 0.8000 0.8000 0.8000 0.8000
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Estimated max dynamical RAM per process > 35.85Mb
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Estimated total allocated dynamical RAM > 143.38Mb
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000019 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99954, renormalised to 10.00000
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negative rho (up, down): 8.749E-06 2.916E-06
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Starting wfc are 6 atomic wfcs
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total cpu time spent up to now is 1.5 secs
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per-process dynamical memory: 43.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 27.00 Ry beta=0.25
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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): 3.038E-06 3.694E-06
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total cpu time spent up to now is 2.6 secs
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total energy = -85.43445501 Ry
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Harris-Foulkes estimate = -85.35918088 Ry
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estimated scf accuracy < 0.24439240 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 2 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.44E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.951E-02 3.800E-02
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total cpu time spent up to now is 3.7 secs
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total energy = -85.53217082 Ry
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Harris-Foulkes estimate = -85.43632703 Ry
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estimated scf accuracy < 0.14520811 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 3 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.45E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.323E-02 2.866E-02
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total cpu time spent up to now is 4.7 secs
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total energy = -85.53994589 Ry
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Harris-Foulkes estimate = -85.53885002 Ry
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estimated scf accuracy < 0.00029035 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 4 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.90E-06, avg # of iterations = 3.5
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negative rho (up, down): 8.007E-03 2.236E-02
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total cpu time spent up to now is 5.8 secs
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total energy = -85.54142181 Ry
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Harris-Foulkes estimate = -85.54057770 Ry
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estimated scf accuracy < 0.00007027 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 5 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 7.03E-07, avg # of iterations = 2.5
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negative rho (up, down): 4.621E-03 1.651E-02
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total cpu time spent up to now is 6.9 secs
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total energy = -85.54224626 Ry
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Harris-Foulkes estimate = -85.54146128 Ry
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estimated scf accuracy < 0.00001709 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 6 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.71E-07, avg # of iterations = 3.5
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negative rho (up, down): 2.759E-03 1.215E-02
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total cpu time spent up to now is 8.0 secs
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total energy = -85.54287042 Ry
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Harris-Foulkes estimate = -85.54226098 Ry
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estimated scf accuracy < 0.00000845 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 7 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 8.45E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.492E-03 8.454E-03
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total cpu time spent up to now is 9.1 secs
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total energy = -85.54322467 Ry
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Harris-Foulkes estimate = -85.54287765 Ry
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estimated scf accuracy < 0.00000292 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 8 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.92E-08, avg # of iterations = 3.5
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negative rho (up, down): 7.855E-04 5.804E-03
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total cpu time spent up to now is 10.2 secs
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total energy = -85.54339382 Ry
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Harris-Foulkes estimate = -85.54322700 Ry
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estimated scf accuracy < 0.00000014 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 9 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 4.0
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negative rho (up, down): 3.889E-04 3.983E-03
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total cpu time spent up to now is 11.3 secs
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total energy = -85.54350744 Ry
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Harris-Foulkes estimate = -85.54339460 Ry
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estimated scf accuracy < 0.00000046 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 10 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 3.5
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negative rho (up, down): 1.832E-04 2.720E-03
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total cpu time spent up to now is 12.4 secs
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total energy = -85.54356716 Ry
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Harris-Foulkes estimate = -85.54350782 Ry
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estimated scf accuracy < 0.00000090 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 11 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 3.5
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negative rho (up, down): 8.553E-05 1.847E-03
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total cpu time spent up to now is 13.5 secs
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total energy = -85.54360654 Ry
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Harris-Foulkes estimate = -85.54356737 Ry
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estimated scf accuracy < 0.00000118 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 12 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 2.5
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negative rho (up, down): 3.601E-05 1.220E-03
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total cpu time spent up to now is 14.6 secs
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total energy = -85.54362902 Ry
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Harris-Foulkes estimate = -85.54360664 Ry
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estimated scf accuracy < 0.00000103 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 13 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 3.0
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negative rho (up, down): 1.289E-05 7.859E-04
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total cpu time spent up to now is 15.7 secs
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total energy = -85.54364048 Ry
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Harris-Foulkes estimate = -85.54362912 Ry
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estimated scf accuracy < 0.00000225 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 14 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 3.0
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negative rho (up, down): 4.941E-06 5.514E-04
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total cpu time spent up to now is 16.8 secs
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total energy = -85.54365069 Ry
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Harris-Foulkes estimate = -85.54364060 Ry
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estimated scf accuracy < 0.00000488 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 15 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 4.0
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negative rho (up, down): 1.657E-06 3.808E-04
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total cpu time spent up to now is 17.9 secs
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total energy = -85.54365883 Ry
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Harris-Foulkes estimate = -85.54365101 Ry
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estimated scf accuracy < 0.00000105 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 16 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.37E-09, avg # of iterations = 3.0
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negative rho (up, down): 4.906E-07 2.391E-04
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total cpu time spent up to now is 19.0 secs
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total energy = -85.54366137 Ry
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Harris-Foulkes estimate = -85.54365894 Ry
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estimated scf accuracy < 0.00000012 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 17 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.19E-09, avg # of iterations = 2.5
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negative rho (up, down): 1.352E-07 1.520E-04
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total cpu time spent up to now is 20.1 secs
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total energy = -85.54366437 Ry
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Harris-Foulkes estimate = -85.54366140 Ry
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estimated scf accuracy < 0.00000045 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 18 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.19E-09, avg # of iterations = 2.0
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negative rho (up, down): 2.668E-08 9.477E-05
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total cpu time spent up to now is 21.2 secs
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total energy = -85.54366291 Ry
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Harris-Foulkes estimate = -85.54366438 Ry
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estimated scf accuracy < 0.00000056 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 19 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.19E-09, avg # of iterations = 1.5
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negative rho (up, down): 1.366E-08 7.292E-05
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total cpu time spent up to now is 22.3 secs
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total energy = -85.54366684 Ry
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Harris-Foulkes estimate = -85.54366292 Ry
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estimated scf accuracy < 0.00000076 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 20 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.19E-09, avg # of iterations = 3.0
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negative rho (up, down): 8.380E-09 5.208E-05
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total cpu time spent up to now is 23.4 secs
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total energy = -85.54366504 Ry
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Harris-Foulkes estimate = -85.54366694 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 21 ecut= 27.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 4.67E-10, avg # of iterations = 3.0
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negative rho (up, down): 0.000E+00 1.625E-05
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Magnetic moment per site:
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atom: 1 charge: 9.9592 magn: 1.9637 constr: 0.0000
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total cpu time spent up to now is 24.4 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
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-4.5578 -4.7332 -4.7295 -4.7295 -4.7338 -4.7290
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
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-3.5711 -3.5982 -3.5942 -3.5942 -3.5984 -3.5940
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! total energy = -85.54366439 Ry
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Harris-Foulkes estimate = -85.54366505 Ry
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estimated scf accuracy < 1.9E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -86.77897742 Ry
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hartree contribution = 51.54442196 Ry
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xc contribution = -30.04269837 Ry
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ewald contribution = -20.26641057 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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convergence has been achieved in 21 iterations
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Writing output data file pwscf.save
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init_run : 1.24s CPU 1.41s WALL ( 1 calls)
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electrons : 21.43s CPU 22.97s 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 : 0.52s CPU 0.55s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.84s CPU 0.86s WALL ( 21 calls)
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sum_band : 7.79s CPU 8.44s WALL ( 21 calls)
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v_of_rho : 8.44s CPU 8.73s WALL ( 22 calls)
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newd : 3.54s CPU 4.06s WALL ( 22 calls)
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mix_rho : 0.84s CPU 0.90s WALL ( 21 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.04s WALL ( 88 calls)
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regterg : 0.76s CPU 0.79s WALL ( 42 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 42 calls)
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addusdens : 6.53s CPU 7.08s WALL ( 21 calls)
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Called by *egterg:
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h_psi : 0.64s CPU 0.67s WALL ( 157 calls)
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s_psi : 0.02s CPU 0.03s WALL ( 159 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 113 calls)
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rdiaghg : 0.01s CPU 0.01s WALL ( 155 calls)
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Called by h_psi:
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h_psi:pot : 0.64s CPU 0.66s WALL ( 157 calls)
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 157 calls)
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vloc_psi : 0.58s CPU 0.60s WALL ( 157 calls)
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add_vuspsi : 0.02s CPU 0.03s WALL ( 157 calls)
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General routines
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calbec : 0.05s CPU 0.05s WALL ( 201 calls)
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fft : 4.70s CPU 5.14s WALL ( 672 calls)
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ffts : 0.08s CPU 0.09s WALL ( 86 calls)
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fftw : 0.49s CPU 0.50s WALL ( 934 calls)
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interpolate : 0.82s CPU 0.84s WALL ( 86 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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fft_scatter : 2.52s CPU 2.81s WALL ( 1692 calls)
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PWSCF : 22.84s CPU 24.56s WALL
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This run was terminated on: 15: 3:14 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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