mirror of https://gitlab.com/QEF/q-e.git
443 lines
17 KiB
Plaintext
443 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:19
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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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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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 118 37 15 1683 309 76
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Max 119 38 16 1684 312 77
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Sum 475 151 61 6735 1243 307
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7300 a.u.
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unit-cell volume = 76.2053 (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 = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 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 = 0.7000
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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)= 6.730000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Cu read from file:
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/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
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MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
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k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
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k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
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k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
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k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
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k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
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k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
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k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
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k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
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k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
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k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
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k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
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k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
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k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
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k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
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k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
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k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
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k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
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k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
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k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
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k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
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k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
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k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
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k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
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Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.31Mb
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Estimated total allocated dynamical RAM > 5.22Mb
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Initial potential from superposition of free atoms
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starting charge 10.99968, renormalised to 11.00000
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Starting wfc are 6 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 7.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.8
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total cpu time spent up to now is 0.4 secs
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total energy = -87.72591161 Ry
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Harris-Foulkes estimate = -87.90780443 Ry
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estimated scf accuracy < 0.24687660 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.24E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -87.80753542 Ry
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Harris-Foulkes estimate = -87.90720308 Ry
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estimated scf accuracy < 0.20120511 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.83E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.7 secs
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total energy = -87.83998463 Ry
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Harris-Foulkes estimate = -87.84049601 Ry
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estimated scf accuracy < 0.00099018 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.00E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 0.9 secs
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total energy = -87.84037208 Ry
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Harris-Foulkes estimate = -87.84037511 Ry
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estimated scf accuracy < 0.00003150 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.86E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -87.84036862 Ry
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Harris-Foulkes estimate = -87.84037300 Ry
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estimated scf accuracy < 0.00001017 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.24E-08, avg # of iterations = 1.1
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total cpu time spent up to now is 1.1 secs
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total energy = -87.84037037 Ry
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Harris-Foulkes estimate = -87.84037037 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-10, avg # of iterations = 2.1
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135
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41.0135 41.0135
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k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
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5.5710 11.0931 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718
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39.7091 39.7091
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k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
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7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743
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38.3743 38.4657
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k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
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8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4531
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37.7376 37.7376
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0206
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37.6117 37.6117
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k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
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5.7621 10.9791 11.4011 11.4011 11.8965 12.1832 36.7464 36.7464
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36.7675 38.6742
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k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
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7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365
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36.4461 38.9420
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k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
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8.7305 10.8328 11.1873 11.4957 12.6006 12.8120 23.9444 34.0868
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34.9384 36.6378
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k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
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9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144
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34.6298 36.4064
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k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
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9.3157 11.0431 11.3758 11.4871 12.4916 14.0580 20.5857 31.5897
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36.5324 37.3113
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k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
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8.2144 10.8130 11.2623 11.5139 12.0383 12.8290 25.8879 31.4957
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39.3197 39.7095
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k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
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6.4956 10.9048 11.3983 11.4803 11.8764 12.2857 32.0422 32.7831
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41.5265 42.4816
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402
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33.7606 34.5455
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k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
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9.0249 10.2403 11.4561 12.0262 12.6291 12.9909 26.9792 30.3544
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31.0989 35.0378
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7715 10.3342 11.2704 11.9014 12.7566 15.5327 21.6020 27.6758
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31.3023 35.1337
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k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
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10.0233 10.5317 11.0742 11.7967 12.5137 16.7767 20.0946 26.0431
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32.9720 35.8425
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5978 26.0260
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35.8996 37.3882
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k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
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9.2095 9.9225 12.5607 12.5607 12.6045 13.2887 26.4718 29.3002
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29.3002 33.3083
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k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
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9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529
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29.0134 34.1895
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k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
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9.8660 10.1144 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147
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30.3249 34.7839
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
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9.2633 9.7136 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800
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28.1800 32.9239
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k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
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8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682
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34.7033 39.7253
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k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
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9.6556 10.6104 10.9314 11.8059 12.4659 14.3827 22.9167 28.5923
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31.6514 39.6662
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k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
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9.8947 10.5934 11.1652 11.6937 12.6541 16.6922 19.1441 29.3155
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29.7919 39.3672
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k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
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9.6182 10.1206 11.4221 12.3990 12.5568 14.7921 25.8715 26.6515
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27.2672 37.8997
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k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
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9.9980 10.2706 11.1299 12.1308 12.7400 18.0189 21.2267 24.7952
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27.1028 39.0192
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k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
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10.2771 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081
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28.8753 40.2134
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k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
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9.5981 9.9508 11.8901 12.4294 12.8678 17.7243 22.3926 24.9303
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26.0248 37.2959
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0337 10.6836 10.6836 12.0640 12.8682 20.9526 20.9526 23.1344
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24.0554 44.6539
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the Fermi energy is 14.5033 ev
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! total energy = -87.84037038 Ry
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Harris-Foulkes estimate = -87.84037038 Ry
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estimated scf accuracy < 1.0E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.24681004 Ry
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hartree contribution = 18.89605390 Ry
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xc contribution = -14.05725430 Ry
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ewald contribution = -82.43214130 Ry
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smearing contrib. (-TS) = -0.00021863 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -10.75
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-0.00007309 -0.00000000 -0.00000000 -10.75 -0.00 -0.00
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-0.00000000 -0.00007309 0.00000000 -0.00 -10.75 0.00
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-0.00000000 0.00000000 -0.00007309 -0.00 0.00 -10.75
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Writing output data file cu.save
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init_run : 0.15s CPU 0.21s WALL ( 1 calls)
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electrons : 0.57s CPU 1.03s WALL ( 1 calls)
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forces : 0.01s CPU 0.02s WALL ( 1 calls)
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stress : 0.07s CPU 0.09s 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 : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.42s CPU 0.76s WALL ( 7 calls)
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sum_band : 0.10s CPU 0.20s WALL ( 7 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
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newd : 0.04s CPU 0.06s WALL ( 8 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls)
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cegterg : 0.40s CPU 0.69s WALL ( 203 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls)
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addusdens : 0.04s CPU 0.09s WALL ( 7 calls)
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Called by *egterg:
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h_psi : 0.19s CPU 0.34s WALL ( 646 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 646 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 414 calls)
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cdiaghg : 0.16s CPU 0.22s WALL ( 617 calls)
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Called by h_psi:
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h_psi:pot : 0.19s CPU 0.34s WALL ( 646 calls)
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h_psi:calbec : 0.02s CPU 0.07s WALL ( 646 calls)
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vloc_psi : 0.16s CPU 0.25s WALL ( 646 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 646 calls)
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General routines
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calbec : 0.02s CPU 0.10s WALL ( 994 calls)
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fft : 0.01s CPU 0.07s WALL ( 73 calls)
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ffts : 0.00s CPU 0.00s WALL ( 15 calls)
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fftw : 0.16s CPU 0.25s WALL ( 12514 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 15 calls)
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davcio : 0.00s CPU 0.00s WALL ( 29 calls)
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Parallel routines
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fft_scatter : 0.08s CPU 0.21s WALL ( 12602 calls)
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PWSCF : 0.94s CPU 1.53s WALL
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This run was terminated on: 13:23:20 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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