mirror of https://gitlab.com/QEF/q-e.git
394 lines
17 KiB
Plaintext
394 lines
17 KiB
Plaintext
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Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:58
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 105 34 13 1399 266 64
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Max 106 35 14 1402 267 65
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Sum 421 139 55 5601 1067 259
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bravais-lattice index = 2
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lattice parameter (alat) = 6.4800 a.u.
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unit-cell volume = 68.0244 (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= 9
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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 = 0.7000
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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)= 6.480000 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 Ni read from file:
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/home/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: 1dd41f782accaa3d7277678a275dfa91
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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 58.69000 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.700
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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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0117188
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0117188
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0117188
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0117188
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0117188
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0234375
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0234375
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k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0234375
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k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0234375
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k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0234375
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k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0234375
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k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0117188
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k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0234375
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k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0234375
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k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0234375
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k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0234375
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k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0234375
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k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0117188
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k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0234375
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k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0234375
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k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0234375
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k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0234375
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k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0117188
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k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0234375
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k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0234375
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k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
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k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
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k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
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k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
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k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
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k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
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k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
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k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0117188
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k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0117188
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k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0117188
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k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0234375
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k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0234375
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k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0234375
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k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0234375
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k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0117188
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k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0234375
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k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0234375
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k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0234375
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k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
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k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
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k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
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k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
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k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
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k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
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k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
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k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0117188
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k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
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k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
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k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
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k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
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k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
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Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 7.76 MB
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Estimated total dynamical RAM > 31.03 MB
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000015 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99966, renormalised to 10.00000
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Starting wfcs are 6 randomized atomic wfcs + 3 random wfcs
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total cpu time spent up to now is 1.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 7.2
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total cpu time spent up to now is 2.2 secs
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total energy = -85.34832583 Ry
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Harris-Foulkes estimate = -85.36877745 Ry
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estimated scf accuracy < 0.91681869 Ry
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total magnetization = 1.85 Bohr mag/cell
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absolute magnetization = 1.87 Bohr mag/cell
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iteration # 2 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 9.17E-03, avg # of iterations = 5.0
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total cpu time spent up to now is 2.9 secs
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total energy = -85.52647415 Ry
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Harris-Foulkes estimate = -85.84524035 Ry
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estimated scf accuracy < 0.94804042 Ry
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total magnetization = 0.66 Bohr mag/cell
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absolute magnetization = 0.78 Bohr mag/cell
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iteration # 3 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 9.17E-03, avg # of iterations = 4.8
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total cpu time spent up to now is 3.5 secs
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total energy = -85.71110669 Ry
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Harris-Foulkes estimate = -85.68360031 Ry
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estimated scf accuracy < 0.04450963 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.10 Bohr mag/cell
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iteration # 4 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 4.45E-04, avg # of iterations = 3.4
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total cpu time spent up to now is 4.0 secs
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total energy = -85.72217276 Ry
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Harris-Foulkes estimate = -85.72176964 Ry
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estimated scf accuracy < 0.00140772 Ry
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total magnetization = 0.62 Bohr mag/cell
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absolute magnetization = 0.74 Bohr mag/cell
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iteration # 5 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.41E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 4.6 secs
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total energy = -85.72252321 Ry
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Harris-Foulkes estimate = -85.72243714 Ry
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estimated scf accuracy < 0.00005584 Ry
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total magnetization = 0.62 Bohr mag/cell
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absolute magnetization = 0.71 Bohr mag/cell
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iteration # 6 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.58E-07, avg # of iterations = 4.9
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total cpu time spent up to now is 5.2 secs
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total energy = -85.72255836 Ry
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Harris-Foulkes estimate = -85.72255206 Ry
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estimated scf accuracy < 0.00007962 Ry
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total magnetization = 0.62 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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iteration # 7 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.58E-07, avg # of iterations = 4.5
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total cpu time spent up to now is 5.9 secs
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total energy = -85.72256778 Ry
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Harris-Foulkes estimate = -85.72256472 Ry
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estimated scf accuracy < 0.00000681 Ry
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total magnetization = 0.63 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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iteration # 8 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 6.81E-08, avg # of iterations = 3.2
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total cpu time spent up to now is 6.3 secs
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total energy = -85.72256763 Ry
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Harris-Foulkes estimate = -85.72256747 Ry
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estimated scf accuracy < 0.00000030 Ry
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total magnetization = 0.62 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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iteration # 9 ecut= 24.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 2.97E-09, avg # of iterations = 4.6
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Magnetic moment per site:
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atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000
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total cpu time spent up to now is 6.9 secs
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End of self-consistent calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 15.2986 ev
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! total energy = -85.72256763 Ry
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Harris-Foulkes estimate = -85.72256763 Ry
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estimated scf accuracy < 1.3E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 0.29258125 Ry
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hartree contribution = 14.34709831 Ry
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xc contribution = -29.60854991 Ry
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ewald contribution = -70.75404435 Ry
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smearing contrib. (-TS) = 0.00034708 Ry
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total magnetization = 0.62 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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convergence has been achieved in 9 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= -21.56
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-0.00014656 0.00000000 0.00000000 -21.56 0.00 0.00
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0.00000000 -0.00014656 0.00000000 0.00 -21.56 0.00
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0.00000000 0.00000000 -0.00014656 0.00 0.00 -21.56
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Writing output data file ni.save/
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init_run : 0.31s CPU 0.33s WALL ( 1 calls)
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electrons : 5.30s CPU 5.88s WALL ( 1 calls)
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forces : 0.06s CPU 0.06s WALL ( 1 calls)
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stress : 0.16s CPU 0.16s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.08s CPU 0.10s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.20s CPU 0.21s WALL ( 1 calls)
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Called by electrons:
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c_bands : 4.78s CPU 5.28s WALL ( 9 calls)
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sum_band : 0.40s CPU 0.47s WALL ( 9 calls)
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v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls)
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newd : 0.07s CPU 0.08s WALL ( 10 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.06s CPU 0.08s WALL ( 2520 calls)
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ppcg_k : 4.04s CPU 4.51s WALL ( 1080 calls)
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wfcrot : 0.76s CPU 0.78s WALL ( 1080 calls)
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Called by sum_band:
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sum_band:bec : 0.01s CPU 0.02s WALL ( 1080 calls)
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addusdens : 0.12s CPU 0.12s WALL ( 9 calls)
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Called by ppcg_*:
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h_psi : 2.54s CPU 2.73s WALL ( 5393 calls)
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s_psi : 0.17s CPU 0.19s WALL ( 5393 calls)
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cdiaghg : 0.20s CPU 0.22s WALL ( 2197 calls)
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Called by h_psi:
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h_psi:pot : 2.53s CPU 2.71s WALL ( 5393 calls)
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h_psi:calbec : 0.20s CPU 0.21s WALL ( 5393 calls)
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vloc_psi : 2.18s CPU 2.28s WALL ( 5393 calls)
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add_vuspsi : 0.13s CPU 0.19s WALL ( 5393 calls)
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General routines
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calbec : 0.22s CPU 0.27s WALL ( 7073 calls)
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fft : 0.04s CPU 0.02s WALL ( 116 calls)
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ffts : 0.00s CPU 0.00s WALL ( 38 calls)
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fftw : 2.05s CPU 2.18s WALL ( 102174 calls)
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interpolate : 0.01s CPU 0.00s WALL ( 20 calls)
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Parallel routines
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fft_scatt_xy : 0.35s CPU 0.35s WALL ( 102328 calls)
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fft_scatt_yz : 0.68s CPU 0.73s WALL ( 102328 calls)
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PWSCF : 6.59s CPU 7.23s WALL
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This run was terminated on: 12:42: 5 26Jul2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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