mirror of https://gitlab.com/QEF/q-e.git
382 lines
14 KiB
Plaintext
382 lines
14 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:20
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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 berry.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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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 869 437 121 19213 6763 1021
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bravais-lattice index = 1
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lattice parameter (alat) = 7.3699 a.u.
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unit-cell volume = 400.2993 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 44.00
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number of Kohn-Sham states= 25
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-12
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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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.369900 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 Pb read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF
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MD5 check sum: 4e1e5920686a026ae26139ac417581ff
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Pseudo is Ultrasoft, Zval = 14.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 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 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 2 for Ti read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF
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MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
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Pseudo is Ultrasoft, Zval = 12.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 851 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 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 3 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF
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MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 points, 4 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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Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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Pb 14.00 207.20000 Pb( 1.00)
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Ti 12.00 47.86700 Ti( 1.00)
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O 6.00 15.99940 O ( 1.00)
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8 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
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2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
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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) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
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Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
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Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
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Real space treatment of Q(r)
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Estimated max dynamical RAM per process > 53.31 MB
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Initializing real-space augmentation for DENSE grid
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Initial potential from superposition of free atoms
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starting charge 42.99817, renormalised to 44.00000
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Starting wfc are 31 randomized atomic wfcs
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total cpu time spent up to now is 1.6 secs
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per-process dynamical memory: 31.1 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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total cpu time spent up to now is 1.7 secs
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total energy = -333.60167267 Ry
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Harris-Foulkes estimate = -334.03101592 Ry
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estimated scf accuracy < 0.95019102 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 = 2.16E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -333.69031868 Ry
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Harris-Foulkes estimate = -333.76297122 Ry
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estimated scf accuracy < 0.17840499 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 = 4.05E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 1.9 secs
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total energy = -333.70249145 Ry
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Harris-Foulkes estimate = -333.71882272 Ry
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estimated scf accuracy < 0.03656762 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 = 8.31E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 2.1 secs
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total energy = -333.70373397 Ry
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Harris-Foulkes estimate = -333.70696877 Ry
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estimated scf accuracy < 0.00678032 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 = 1.54E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 2.2 secs
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total energy = -333.70457129 Ry
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Harris-Foulkes estimate = -333.70513376 Ry
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estimated scf accuracy < 0.00186008 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 = 4.23E-06, avg # of iterations = 4.0
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total cpu time spent up to now is 2.3 secs
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total energy = -333.70469915 Ry
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Harris-Foulkes estimate = -333.70475138 Ry
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estimated scf accuracy < 0.00017394 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 = 3.95E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 2.4 secs
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total energy = -333.70473819 Ry
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Harris-Foulkes estimate = -333.70474029 Ry
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estimated scf accuracy < 0.00001770 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 = 4.02E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.5 secs
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total energy = -333.70473568 Ry
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Harris-Foulkes estimate = -333.70473827 Ry
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estimated scf accuracy < 0.00001196 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 = 2.72E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.6 secs
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total energy = -333.70473409 Ry
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Harris-Foulkes estimate = -333.70473565 Ry
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estimated scf accuracy < 0.00000432 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 = 9.82E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 2.7 secs
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total energy = -333.70473455 Ry
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Harris-Foulkes estimate = -333.70473448 Ry
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estimated scf accuracy < 0.00000007 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 = 1.66E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 2.8 secs
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total energy = -333.70473434 Ry
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Harris-Foulkes estimate = -333.70473429 Ry
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estimated scf accuracy < 6.3E-09 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 = 1.43E-11, avg # of iterations = 3.0
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total cpu time spent up to now is 3.0 secs
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total energy = -333.70473416 Ry
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Harris-Foulkes estimate = -333.70473414 Ry
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estimated scf accuracy < 3.4E-09 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 = 7.61E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 3.1 secs
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total energy = -333.70473403 Ry
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Harris-Foulkes estimate = -333.70473402 Ry
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estimated scf accuracy < 7.4E-11 Ry
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iteration # 14 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.68E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 3.2 secs
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total energy = -333.70473394 Ry
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Harris-Foulkes estimate = -333.70473393 Ry
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estimated scf accuracy < 2.1E-11 Ry
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iteration # 15 ecut= 25.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 3.3 secs
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total energy = -333.70473387 Ry
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Harris-Foulkes estimate = -333.70473387 Ry
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estimated scf accuracy < 8.7E-12 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 = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 3.5 secs
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total energy = -333.70473383 Ry
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Harris-Foulkes estimate = -333.70473382 Ry
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estimated scf accuracy < 1.1E-12 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 = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 3.6 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 847 PWs) bands (ev):
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-44.7169 -21.3445 -21.3438 -21.3433 -5.9779 -5.3823 -5.3756 -4.4765
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-4.4701 -4.3687 -4.2002 -4.1896 3.6050 6.7162 6.7183 7.5247
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7.7689 7.7697 9.7732 9.9290 9.9324 10.1485 13.9190 14.4125
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14.4137
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highest occupied, lowest unoccupied level (ev): 10.1485 13.9190
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! total energy = -333.70473379 Ry
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Harris-Foulkes estimate = -333.70473379 Ry
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estimated scf accuracy < 7.2E-14 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -80.21385371 Ry
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hartree contribution = 67.70833182 Ry
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xc contribution = -49.65656888 Ry
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ewald contribution = -271.54264303 Ry
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convergence has been achieved in 17 iterations
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Writing output data file pwscf.save
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init_run : 1.48s CPU 1.49s WALL ( 1 calls)
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electrons : 1.89s CPU 1.92s 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 : 0.03s CPU 0.03s WALL ( 1 calls)
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realus : 0.22s CPU 0.23s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.22s CPU 1.25s WALL ( 17 calls)
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sum_band : 0.33s CPU 0.34s WALL ( 17 calls)
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v_of_rho : 0.14s CPU 0.14s WALL ( 18 calls)
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newd : 0.07s CPU 0.06s WALL ( 18 calls)
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mix_rho : 0.09s CPU 0.09s WALL ( 17 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.03s WALL ( 35 calls)
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cegterg : 1.17s CPU 1.20s WALL ( 17 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
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addusdens : 0.04s CPU 0.06s WALL ( 17 calls)
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Called by *egterg:
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h_psi : 0.69s CPU 0.72s WALL ( 64 calls)
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s_psi : 0.10s CPU 0.10s WALL ( 64 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 46 calls)
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cdiaghg : 0.13s CPU 0.11s WALL ( 63 calls)
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Called by h_psi:
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h_psi:pot : 0.68s CPU 0.72s WALL ( 64 calls)
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h_psi:calbec : 0.11s CPU 0.12s WALL ( 64 calls)
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vloc_psi : 0.47s CPU 0.50s WALL ( 64 calls)
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add_vuspsi : 0.10s CPU 0.10s WALL ( 64 calls)
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General routines
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calbec : 0.18s CPU 0.17s WALL ( 81 calls)
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fft : 0.17s CPU 0.15s WALL ( 122 calls)
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ffts : 0.01s CPU 0.01s WALL ( 35 calls)
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fftw : 0.45s CPU 0.51s WALL ( 2487 calls)
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interpolate : 0.08s CPU 0.06s WALL ( 35 calls)
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PWSCF : 3.58s CPU 3.63s WALL
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This run was terminated on: 10: 3:23 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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