mirror of https://gitlab.com/QEF/q-e.git
352 lines
12 KiB
Plaintext
352 lines
12 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2: 8
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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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Serial version
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Reading input from atom-occ2.in
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 3305 1101 277 142945 27609 3407
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (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 = 24.0000 Ry
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charge density cutoff = 288.0000 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)= 12.000000 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/giannozz/trunk/espresso/test-suite/..//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: 71473 G-vectors FFT dimensions: ( 72, 72, 72)
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Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
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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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1.0000 0.6000 0.6000 0.6000 0.6000 0.6000
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Estimated max dynamical RAM per process > 299.69 MB
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000024 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): 1.002E-08 3.339E-09
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Starting wfc are 6 atomic wfcs
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total cpu time spent up to now is 3.1 secs
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per-process dynamical memory: 91.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 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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total cpu time spent up to now is 5.4 secs
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total energy = -85.39268394 Ry
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Harris-Foulkes estimate = -85.49515392 Ry
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estimated scf accuracy < 0.49485189 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.17 Bohr mag/cell
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iteration # 2 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 4.95E-03, avg # of iterations = 1.5
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negative rho (up, down): 1.007E-04 1.158E-05
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total cpu time spent up to now is 7.7 secs
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total energy = -85.43922183 Ry
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Harris-Foulkes estimate = -85.43010824 Ry
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estimated scf accuracy < 0.11805094 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.21 Bohr mag/cell
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iteration # 3 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 1.18E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.353E-03 3.501E-04
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total cpu time spent up to now is 10.1 secs
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total energy = -85.47140361 Ry
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Harris-Foulkes estimate = -85.45286131 Ry
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estimated scf accuracy < 0.02502398 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.14 Bohr mag/cell
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iteration # 4 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.50E-04, avg # of iterations = 1.5
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negative rho (up, down): 1.786E-03 5.670E-04
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total cpu time spent up to now is 12.5 secs
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total energy = -85.47339875 Ry
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Harris-Foulkes estimate = -85.47198288 Ry
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estimated scf accuracy < 0.00260304 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.09 Bohr mag/cell
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iteration # 5 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.60E-05, avg # of iterations = 1.5
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negative rho (up, down): 8.743E-04 2.815E-04
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total cpu time spent up to now is 14.8 secs
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total energy = -85.47414645 Ry
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Harris-Foulkes estimate = -85.47355734 Ry
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estimated scf accuracy < 0.00002908 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.07 Bohr mag/cell
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iteration # 6 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.91E-07, avg # of iterations = 3.0
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negative rho (up, down): 3.849E-04 1.686E-04
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total cpu time spent up to now is 17.1 secs
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total energy = -85.47445218 Ry
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Harris-Foulkes estimate = -85.47415463 Ry
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estimated scf accuracy < 0.00001503 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.07 Bohr mag/cell
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iteration # 7 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 1.50E-07, avg # of iterations = 3.0
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negative rho (up, down): 1.621E-04 4.680E-05
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total cpu time spent up to now is 19.5 secs
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total energy = -85.47462407 Ry
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Harris-Foulkes estimate = -85.47445491 Ry
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estimated scf accuracy < 0.00000124 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 8 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 1.24E-08, avg # of iterations = 3.0
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negative rho (up, down): 6.095E-05 1.383E-05
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total cpu time spent up to now is 21.9 secs
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total energy = -85.47473911 Ry
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Harris-Foulkes estimate = -85.47462515 Ry
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estimated scf accuracy < 0.00000074 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 9 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 7.36E-09, avg # of iterations = 2.5
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negative rho (up, down): 1.916E-05 3.319E-06
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total cpu time spent up to now is 24.3 secs
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total energy = -85.47480330 Ry
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Harris-Foulkes estimate = -85.47473927 Ry
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estimated scf accuracy < 0.00000026 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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iteration # 10 ecut= 24.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.63E-09, avg # of iterations = 3.0
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Magnetic moment per site:
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atom: 1 charge: 9.8800 magn: 2.0136 constr: 0.0000
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total cpu time spent up to now is 26.5 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 ( 1704 PWs) bands (ev):
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-5.2147 -9.4513 -9.4493 -9.4493 -9.4513 -9.4493
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-4.8787 -7.3284 -7.3254 -7.3254 -7.3284 -7.3254
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! total energy = -85.47488338 Ry
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Harris-Foulkes estimate = -85.47480341 Ry
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estimated scf accuracy < 5.1E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -77.68768865 Ry
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hartree contribution = 45.33449106 Ry
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xc contribution = -29.47754013 Ry
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ewald contribution = -23.64414566 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.06 Bohr mag/cell
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convergence has been achieved in 10 iterations
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Writing output data file pwscf.save
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init_run : 2.90s CPU 2.99s WALL ( 1 calls)
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electrons : 22.04s CPU 23.48s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 1.23s CPU 1.26s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.61s CPU 0.62s WALL ( 10 calls)
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sum_band : 6.14s CPU 6.84s WALL ( 10 calls)
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v_of_rho : 12.38s CPU 12.52s WALL ( 11 calls)
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newd : 3.10s CPU 3.76s WALL ( 11 calls)
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mix_rho : 0.65s CPU 0.66s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.05s WALL ( 44 calls)
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regterg : 0.56s CPU 0.56s WALL ( 20 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
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addusdens : 4.90s CPU 5.60s WALL ( 10 calls)
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Called by *egterg:
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h_psi : 0.52s CPU 0.51s WALL ( 66 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 68 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 44 calls)
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rdiaghg : 0.01s CPU 0.00s WALL ( 64 calls)
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Called by h_psi:
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h_psi:pot : 0.51s CPU 0.51s WALL ( 66 calls)
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h_psi:calbec : 0.02s CPU 0.03s WALL ( 66 calls)
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vloc_psi : 0.47s CPU 0.47s WALL ( 66 calls)
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add_vuspsi : 0.02s CPU 0.01s WALL ( 66 calls)
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General routines
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calbec : 0.04s CPU 0.04s WALL ( 88 calls)
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fft : 4.64s CPU 4.69s WALL ( 331 calls)
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ffts : 0.08s CPU 0.08s WALL ( 42 calls)
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fftw : 0.46s CPU 0.42s WALL ( 382 calls)
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interpolate : 0.79s CPU 0.81s WALL ( 42 calls)
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davcio : 0.00s CPU 0.00s WALL ( 2 calls)
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PWSCF : 25.05s CPU 26.60s WALL
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This run was terminated on: 10: 2:34 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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