mirror of https://gitlab.com/QEF/q-e.git
431 lines
17 KiB
Plaintext
431 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:59:56
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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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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 129 129 40 2231 2231 375
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Max 130 130 41 2232 2232 376
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Sum 517 517 161 8925 8925 1503
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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 = 30.0000 Ry
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charge density cutoff = 120.0000 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/pietro/espresso-svn/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/pietro/espresso-svn/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/pietro/espresso-svn/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= 6
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000
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k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.5000000
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k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
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k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.5000000
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k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.2500000
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Dense grid: 8925 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 3.43Mb
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Estimated total allocated dynamical RAM > 13.72Mb
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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 0.6 secs
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per-process dynamical memory: 16.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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 0.8 secs
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total energy = -333.58075560 Ry
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Harris-Foulkes estimate = -334.03145446 Ry
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estimated scf accuracy < 0.99644592 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.26E-03, avg # of iterations = 2.8
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total cpu time spent up to now is 1.1 secs
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total energy = -333.69877583 Ry
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Harris-Foulkes estimate = -333.78005537 Ry
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estimated scf accuracy < 0.21373593 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.86E-04, avg # of iterations = 2.8
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total cpu time spent up to now is 1.4 secs
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total energy = -333.71745261 Ry
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Harris-Foulkes estimate = -333.73663798 Ry
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estimated scf accuracy < 0.04399211 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-04, avg # of iterations = 3.3
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total cpu time spent up to now is 1.7 secs
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total energy = -333.72049465 Ry
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Harris-Foulkes estimate = -333.72387219 Ry
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estimated scf accuracy < 0.00715599 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.63E-05, avg # of iterations = 3.5
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total cpu time spent up to now is 2.0 secs
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total energy = -333.72143593 Ry
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Harris-Foulkes estimate = -333.72206063 Ry
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estimated scf accuracy < 0.00174491 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.97E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 2.3 secs
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total energy = -333.72157452 Ry
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Harris-Foulkes estimate = -333.72163447 Ry
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estimated scf accuracy < 0.00016533 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.76E-07, avg # of iterations = 3.3
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total cpu time spent up to now is 2.6 secs
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total energy = -333.72163697 Ry
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Harris-Foulkes estimate = -333.72165982 Ry
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estimated scf accuracy < 0.00010423 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.37E-07, avg # of iterations = 1.3
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total cpu time spent up to now is 2.9 secs
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total energy = -333.72162993 Ry
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Harris-Foulkes estimate = -333.72164139 Ry
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estimated scf accuracy < 0.00002939 Ry
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iteration # 9 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.68E-08, avg # of iterations = 2.8
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total cpu time spent up to now is 3.1 secs
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total energy = -333.72163721 Ry
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Harris-Foulkes estimate = -333.72163785 Ry
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estimated scf accuracy < 0.00000274 Ry
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iteration # 10 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.22E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.4 secs
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total energy = -333.72163725 Ry
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Harris-Foulkes estimate = -333.72163745 Ry
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estimated scf accuracy < 0.00000095 Ry
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iteration # 11 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.17E-09, avg # of iterations = 2.5
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total cpu time spent up to now is 3.6 secs
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total energy = -333.72163728 Ry
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Harris-Foulkes estimate = -333.72163732 Ry
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estimated scf accuracy < 0.00000014 Ry
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iteration # 12 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.14E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 3.9 secs
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total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 2.5E-09 Ry
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iteration # 13 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.78E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 4.2 secs
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total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 1.6E-09 Ry
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iteration # 14 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.73E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 4.4 secs
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total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 2.5E-10 Ry
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iteration # 15 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.59E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 4.7 secs
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total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 1.5E-11 Ry
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iteration # 16 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.5
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total cpu time spent up to now is 4.9 secs
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total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 1.4E-12 Ry
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iteration # 17 ecut= 30.00 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 5.2 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 1102 PWs) bands (ev):
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-45.0298 -21.6244 -21.6236 -21.6231 -6.6084 -5.5650 -5.5608 -4.3027
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-4.3027 -4.2895 -4.1319 -4.1304 4.3484 7.0599 7.0608 7.7829
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8.8894 8.8899 9.6422 9.6980 9.6994 9.8166 13.2845 13.3003
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13.3007
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k = 0.1250 0.1250 0.3750 ( 1115 PWs) bands (ev):
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-45.0288 -21.6770 -21.6224 -21.6222 -6.2158 -5.4520 -5.4001 -4.3598
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-4.2977 -4.2860 -4.2226 -4.1037 3.6483 6.5969 7.1127 7.5887
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8.1823 8.4927 9.1132 9.6895 9.8421 10.5355 13.2181 14.3869
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14.3974
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k = 0.1250 0.3750 0.3750 ( 1103 PWs) bands (ev):
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-45.0276 -21.6747 -21.6737 -21.6200 -6.0045 -5.3310 -5.2644 -4.3350
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-4.2940 -4.2431 -4.1604 -4.0159 3.3045 6.5548 6.6115 6.9540
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7.2627 8.3943 9.1730 9.2250 9.7223 10.4583 14.1913 14.3274
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14.8376
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k = 0.3750 0.3750 0.3750 ( 1106 PWs) bands (ev):
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-45.0265 -21.6728 -21.6723 -21.6717 -5.6184 -5.4521 -5.4486 -4.2529
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-4.2525 -3.9790 -3.9160 -3.9155 3.9119 5.7453 5.7485 6.4450
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6.7958 6.7974 7.6831 10.4096 10.4123 10.4903 14.3622 14.6794
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14.6805
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k = 0.3750-0.1250 0.1250 ( 1115 PWs) bands (ev):
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-45.0288 -21.6777 -21.6223 -21.6216 -6.2137 -5.4496 -5.4049 -4.3602
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-4.2978 -4.2858 -4.2221 -4.1031 3.6464 6.5937 7.1114 7.5911
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8.1831 8.4910 9.1152 9.6883 9.8449 10.5364 13.2195 14.3852
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14.3968
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k = 0.3750-0.3750 0.1250 ( 1103 PWs) bands (ev):
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-45.0276 -21.6750 -21.6742 -21.6193 -6.0002 -5.3332 -5.2683 -4.3349
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-4.2933 -4.2415 -4.1593 -4.0170 3.3008 6.5547 6.6102 6.9554
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7.2639 8.3972 9.1756 9.2248 9.7226 10.4553 14.1916 14.3277
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14.8358
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highest occupied, lowest unoccupied level (ev): 10.5364 13.2181
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! total energy = -333.72163731 Ry
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Harris-Foulkes estimate = -333.72163731 Ry
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estimated scf accuracy < 7.2E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -80.04340564 Ry
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hartree contribution = 67.48837839 Ry
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xc contribution = -49.62396637 Ry
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ewald contribution = -271.54264368 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 : 0.35s CPU 0.41s WALL ( 1 calls)
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electrons : 4.36s CPU 4.56s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.08s CPU 0.09s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.43s CPU 3.55s WALL ( 17 calls)
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sum_band : 0.65s CPU 0.70s WALL ( 17 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls)
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newd : 0.28s CPU 0.30s WALL ( 18 calls)
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mix_rho : 0.02s CPU 0.01s WALL ( 17 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.06s WALL ( 210 calls)
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cegterg : 3.30s CPU 3.41s WALL ( 102 calls)
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Called by sum_band:
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sum_band:bec : 0.02s CPU 0.01s WALL ( 102 calls)
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addusdens : 0.33s CPU 0.33s WALL ( 17 calls)
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Called by *egterg:
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h_psi : 1.44s CPU 1.53s WALL ( 367 calls)
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s_psi : 0.37s CPU 0.34s WALL ( 367 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 259 calls)
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cdiaghg : 0.69s CPU 0.68s WALL ( 361 calls)
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Called by h_psi:
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h_psi:pot : 1.42s CPU 1.52s WALL ( 367 calls)
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h_psi:calbec : 0.30s CPU 0.38s WALL ( 367 calls)
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vloc_psi : 0.79s CPU 0.80s WALL ( 367 calls)
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add_vuspsi : 0.33s CPU 0.34s WALL ( 367 calls)
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General routines
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calbec : 0.42s CPU 0.54s WALL ( 469 calls)
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fft : 0.00s CPU 0.02s WALL ( 106 calls)
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fftw : 0.85s CPU 0.85s WALL ( 14800 calls)
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davcio : 0.00s CPU 0.00s WALL ( 6 calls)
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Parallel routines
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fft_scatter : 0.26s CPU 0.27s WALL ( 14906 calls)
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PWSCF : 4.96s CPU 5.24s WALL
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This run was terminated on: 15: 0: 1 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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