mirror of https://gitlab.com/QEF/q-e.git
677 lines
24 KiB
Plaintext
677 lines
24 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:11
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 210 69 27 2799 533 141
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Max 211 70 28 2802 534 142
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Sum 421 139 55 5601 1067 283
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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-10
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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/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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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 0.800
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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= 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 = 0.0019531
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k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
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k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125
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k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188
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k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750
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k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750
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k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750
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k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750
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k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750
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k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375
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k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188
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k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
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k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750
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k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750
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k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375
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k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188
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k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750
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k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375
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k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594
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k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750
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k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500
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k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750
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k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750
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k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
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k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750
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k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375
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k( 29) = ( -0.5000000 -1.0000000 0.0000000), 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 > 3.50MB
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Estimated total allocated dynamical RAM > 7.01MB
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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 wfc are 6 randomized atomic wfcs + 3 random wfc
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total cpu time spent up to now is 0.5 secs
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per-process dynamical memory: 9.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.4
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total cpu time spent up to now is 0.7 secs
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total energy = -85.29736499 Ry
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Harris-Foulkes estimate = -85.18726532 Ry
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estimated scf accuracy < 1.12025726 Ry
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total magnetization = 1.98 Bohr mag/cell
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absolute magnetization = 1.98 Bohr mag/cell
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.9
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total cpu time spent up to now is 0.8 secs
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total energy = -85.49775274 Ry
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Harris-Foulkes estimate = -85.82724705 Ry
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estimated scf accuracy < 1.04398824 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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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.1
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total cpu time spent up to now is 0.9 secs
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total energy = -85.70157045 Ry
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Harris-Foulkes estimate = -85.67274209 Ry
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estimated scf accuracy < 0.05518824 Ry
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total magnetization = 1.12 Bohr mag/cell
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absolute magnetization = 1.20 Bohr mag/cell
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.52E-04, 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 = -85.72182865 Ry
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Harris-Foulkes estimate = -85.72114877 Ry
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estimated scf accuracy < 0.00203530 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.81 Bohr mag/cell
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.04E-05, avg # of iterations = 1.9
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total cpu time spent up to now is 1.1 secs
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total energy = -85.72210020 Ry
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Harris-Foulkes estimate = -85.72198983 Ry
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estimated scf accuracy < 0.00011097 Ry
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total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.11E-06, avg # of iterations = 1.8
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total cpu time spent up to now is 1.2 secs
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total energy = -85.72214663 Ry
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Harris-Foulkes estimate = -85.72214349 Ry
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estimated scf accuracy < 0.00007659 Ry
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total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.66E-07, avg # of iterations = 1.4
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total cpu time spent up to now is 1.3 secs
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total energy = -85.72215434 Ry
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Harris-Foulkes estimate = -85.72215247 Ry
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estimated scf accuracy < 0.00000640 Ry
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total magnetization = 0.74 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.40E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 1.5 secs
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total energy = -85.72215485 Ry
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Harris-Foulkes estimate = -85.72215373 Ry
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estimated scf accuracy < 0.00000228 Ry
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total magnetization = 0.73 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 9 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.28E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -85.72215474 Ry
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Harris-Foulkes estimate = -85.72215474 Ry
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estimated scf accuracy < 5.7E-09 Ry
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total magnetization = 0.74 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 10 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-11, avg # of iterations = 2.6
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total cpu time spent up to now is 1.7 secs
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total energy = -85.72215474 Ry
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Harris-Foulkes estimate = -85.72215474 Ry
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estimated scf accuracy < 1.3E-09 Ry
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total magnetization = 0.74 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 11 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.30E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 1.8 secs
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total energy = -85.72215474 Ry
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Harris-Foulkes estimate = -85.72215474 Ry
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estimated scf accuracy < 6.9E-10 Ry
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total magnetization = 0.74 Bohr mag/cell
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absolute magnetization = 0.79 Bohr mag/cell
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iteration # 12 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.89E-12, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 8.6852 magn: 0.7603 constr: 0.0000
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total cpu time spent up to now is 1.9 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7305 12.5712 12.5712 12.5712 13.8685 13.8685 39.8625 44.2585
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44.2585
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k =-0.1250 0.1250-0.1250 ( 138 PWs) bands (ev):
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6.3719 12.4115 12.7059 12.7059 13.8206 13.8206 37.2245 41.0650
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43.4084
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k =-0.2500 0.2500-0.2500 ( 138 PWs) bands (ev):
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8.0791 12.2267 12.8198 12.8198 13.9497 13.9497 30.5930 40.0630
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42.3246
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k =-0.3750 0.3750-0.3750 ( 144 PWs) bands (ev):
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9.6457 12.6685 12.6685 13.2069 14.3954 14.3954 24.6632 38.8443
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41.6208
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k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
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9.9505 12.5739 12.5739 14.6289 14.6289 14.9525 21.4619 38.3191
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41.3673
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k = 0.0000 0.2500 0.0000 ( 137 PWs) bands (ev):
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6.5825 12.2582 12.8244 12.8244 13.5864 13.9825 38.7873 40.4097
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40.4097
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k =-0.1250 0.3750-0.1250 ( 140 PWs) bands (ev):
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7.9414 11.9565 12.9054 13.0462 13.6460 14.1408 33.2039 38.4289
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38.7884
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k =-0.2500 0.5000-0.2500 ( 142 PWs) bands (ev):
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9.6950 12.0750 12.5785 12.9895 14.4916 14.6733 26.8627 37.3414
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37.6135
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k = 0.6250-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.2857 12.2991 12.8429 13.0798 14.6447 16.6191 22.0919 35.6734
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38.1839
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k = 0.5000-0.2500 0.5000 ( 134 PWs) bands (ev):
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10.2327 12.3923 12.8446 12.9004 14.3196 16.0908 23.3802 34.6214
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39.8221
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k = 0.3750-0.1250 0.3750 ( 140 PWs) bands (ev):
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9.1996 12.0379 12.6758 13.0168 13.7192 14.7617 28.8955 34.6163
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41.7682
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k = 0.2500 0.0000 0.2500 ( 141 PWs) bands (ev):
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7.3832 12.1560 12.8369 12.9270 13.5575 14.0920 35.1278 35.9823
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43.7359
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k = 0.0000 0.5000 0.0000 ( 133 PWs) bands (ev):
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8.7606 11.5385 13.2088 13.5180 13.5180 14.2624 35.6632 35.6632
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36.4490
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k =-0.1250 0.6250-0.1250 ( 137 PWs) bands (ev):
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10.0063 11.2811 12.9186 13.6870 14.5433 14.8674 29.9464 33.4406
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34.2624
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k = 0.7500-0.2500 0.7500 ( 132 PWs) bands (ev):
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10.7509 11.4464 12.6473 13.5452 14.6842 17.7246 24.3164 30.7437
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34.4923
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k = 0.6250-0.1250 0.6250 ( 129 PWs) bands (ev):
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11.0558 11.7231 12.3828 13.4201 14.3307 19.0643 22.7924 29.0335
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36.3992
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k = 0.5000 0.0000 0.5000 ( 138 PWs) bands (ev):
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10.7073 11.8680 12.1965 13.3768 13.7487 16.3709 27.5388 28.9887
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39.6642
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k = 0.0000 0.7500 0.0000 ( 129 PWs) bands (ev):
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10.1035 10.8632 14.3706 14.3706 14.5491 15.0238 29.5494 32.1910
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32.1910
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k = 0.8750-0.1250 0.8750 ( 131 PWs) bands (ev):
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10.3481 10.8131 13.8640 14.3421 14.7300 17.9766 26.7194 28.0747
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31.8572
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k = 0.7500 0.0000 0.7500 ( 134 PWs) bands (ev):
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10.8418 11.1527 12.9528 14.0476 14.5027 21.3909 23.0442 25.9411
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33.3897
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k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev):
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10.0961 10.5956 14.6700 14.7911 14.7911 17.8539 25.2060 30.8731
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30.8731
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k =-0.2500 0.5000 0.0000 ( 137 PWs) bands (ev):
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9.3959 11.6601 12.6079 13.5296 13.6847 14.8054 31.4923 32.2126
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37.9331
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k = 0.6250-0.3750 0.8750 ( 136 PWs) bands (ev):
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10.6805 11.7981 12.2217 13.4166 14.2771 16.5198 25.7542 31.6133
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34.9216
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k = 0.5000-0.2500 0.7500 ( 132 PWs) bands (ev):
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10.8947 11.8017 12.5001 13.2739 14.5312 18.8871 21.8681 32.1772
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33.1938
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k = 0.7500-0.2500 1.0000 ( 129 PWs) bands (ev):
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10.5988 11.1287 12.8515 14.2495 14.3657 16.9116 28.7898 29.4299
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30.5238
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.0262 11.3454 12.4579 13.8805 14.6231 20.4026 23.8706 27.7713
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30.1368
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k = 0.5000 0.0000 0.7500 ( 134 PWs) bands (ev):
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11.4027 11.6020 11.9030 13.7220 14.3716 19.4929 24.6690 27.1282
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32.0363
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k =-0.2500-1.0000 0.0000 ( 130 PWs) bands (ev):
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10.5179 10.9117 13.4447 14.3002 14.7917 19.8966 25.4014 27.7178
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28.8755
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k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
11.0717 11.8733 11.8733 13.7926 14.7923 23.5169 23.5169 25.8820
|
|
27.1503
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.7965 13.3773 13.3773 13.3773 14.6220 14.6220 39.8592 44.3161
|
|
44.3161
|
|
|
|
k =-0.1250 0.1250-0.1250 ( 138 PWs) bands (ev):
|
|
|
|
6.4385 13.1964 13.5155 13.5155 14.5721 14.5721 37.3663 41.0820
|
|
43.5306
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 138 PWs) bands (ev):
|
|
|
|
8.1752 12.9250 13.6015 13.6015 14.7367 14.7367 30.8294 40.0722
|
|
42.4924
|
|
|
|
k =-0.3750 0.3750-0.3750 ( 144 PWs) bands (ev):
|
|
|
|
9.9823 13.4117 13.4117 13.5593 15.2346 15.2346 25.0097 38.8365
|
|
41.7801
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.4535 13.3053 13.3053 14.9850 15.4881 15.4881 21.9619 38.3029
|
|
41.5037
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
6.6490 13.0405 13.6389 13.6389 14.3192 14.7404 38.8829 40.5611
|
|
40.5611
|
|
|
|
k =-0.1250 0.3750-0.1250 ( 140 PWs) bands (ev):
|
|
|
|
8.0221 12.7006 13.6693 13.8523 14.4095 14.9210 33.4070 38.5931
|
|
38.8750
|
|
|
|
k =-0.2500 0.5000-0.2500 ( 142 PWs) bands (ev):
|
|
|
|
9.9308 12.6722 13.3042 13.7552 15.3258 15.4030 27.1474 37.4311
|
|
37.7736
|
|
|
|
k = 0.6250-0.3750 0.6250 ( 134 PWs) bands (ev):
|
|
|
|
10.7942 12.9321 13.5840 13.6431 15.5056 17.0722 22.5268 35.7972
|
|
38.3363
|
|
|
|
k = 0.5000-0.2500 0.5000 ( 134 PWs) bands (ev):
|
|
|
|
10.6834 13.0511 13.4198 13.5824 15.1676 16.6896 23.7568 34.7750
|
|
39.8898
|
|
|
|
k = 0.3750-0.1250 0.3750 ( 140 PWs) bands (ev):
|
|
|
|
9.3445 12.7150 13.4034 13.7815 14.5198 15.5531 29.1535 34.7850
|
|
41.8223
|
|
|
|
k = 0.2500 0.0000 0.2500 ( 141 PWs) bands (ev):
|
|
|
|
7.4554 12.9165 13.6194 13.7510 14.2899 14.8695 35.3306 36.1187
|
|
43.7693
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 133 PWs) bands (ev):
|
|
|
|
8.8678 12.2700 13.8446 14.3607 14.3607 15.0314 35.8173 35.8173
|
|
36.5702
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 137 PWs) bands (ev):
|
|
|
|
10.2504 11.9764 13.5604 14.4971 15.3670 15.5588 30.1576 33.6274
|
|
34.4028
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 132 PWs) bands (ev):
|
|
|
|
11.2599 12.0221 13.3079 14.3135 15.5511 18.1899 24.6093 30.9566
|
|
34.6299
|
|
|
|
k = 0.6250-0.1250 0.6250 ( 129 PWs) bands (ev):
|
|
|
|
11.6318 12.2493 13.0471 14.1601 15.2014 19.4697 23.1526 29.2581
|
|
36.5520
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
10.9955 12.5583 12.8405 14.0913 14.6151 17.0345 27.8288 29.1951
|
|
39.8324
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 129 PWs) bands (ev):
|
|
|
|
10.4860 11.5517 15.2610 15.2610 15.2955 15.3297 29.7970 32.3036
|
|
32.3036
|
|
|
|
k = 0.8750-0.1250 0.8750 ( 131 PWs) bands (ev):
|
|
|
|
10.8196 11.4832 14.5809 15.1368 15.6164 18.2983 27.0207 28.2526
|
|
31.9608
|
|
|
|
k = 0.7500 0.0000 0.7500 ( 134 PWs) bands (ev):
|
|
|
|
11.3921 11.7603 13.6329 14.7929 15.4085 21.6873 23.3239 26.2418
|
|
33.5163
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev):
|
|
|
|
10.5720 11.2682 15.4556 15.7116 15.7116 17.9094 25.5761 30.9560
|
|
30.9560
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
9.5284 12.3789 13.3188 14.3777 14.4008 15.5910 31.7374 32.3780
|
|
38.0766
|
|
|
|
k = 0.6250-0.3750 0.8750 ( 136 PWs) bands (ev):
|
|
|
|
11.0600 12.3925 12.9149 14.1641 15.1163 17.1277 26.0447 31.8037
|
|
35.0915
|
|
|
|
k = 0.5000-0.2500 0.7500 ( 132 PWs) bands (ev):
|
|
|
|
11.4630 12.3489 13.1524 14.0152 15.4008 19.2507 22.2871 32.3634
|
|
33.3735
|
|
|
|
k = 0.7500-0.2500 1.0000 ( 129 PWs) bands (ev):
|
|
|
|
11.0067 11.8117 13.4979 14.9878 15.2569 17.4275 29.0185 29.6274
|
|
30.7169
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
|
|
|
|
11.5483 11.9810 13.1240 14.6200 15.5249 20.7520 24.1533 28.0261
|
|
30.3187
|
|
|
|
k = 0.5000 0.0000 0.7500 ( 134 PWs) bands (ev):
|
|
|
|
11.8786 12.2427 12.5760 14.4458 15.2666 19.9047 24.9595 27.3700
|
|
32.2245
|
|
|
|
k =-0.2500-1.0000 0.0000 ( 130 PWs) bands (ev):
|
|
|
|
11.0118 11.5810 14.1554 15.0588 15.7123 20.1540 25.7454 27.9227
|
|
29.0191
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
11.5899 12.5415 12.5415 14.5152 15.7129 23.7884 23.7884 26.1762
|
|
27.3639
|
|
|
|
the Fermi energy is 15.2931 ev
|
|
|
|
! total energy = -85.72215474 Ry
|
|
Harris-Foulkes estimate = -85.72215474 Ry
|
|
estimated scf accuracy < 5.9E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 0.31311987 Ry
|
|
hartree contribution = 14.32404327 Ry
|
|
xc contribution = -29.60503119 Ry
|
|
ewald contribution = -70.75404435 Ry
|
|
smearing contrib. (-TS) = -0.00024233 Ry
|
|
|
|
total magnetization = 0.74 Bohr mag/cell
|
|
absolute magnetization = 0.79 Bohr mag/cell
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Writing output data file ni.save
|
|
|
|
init_run : 0.45s CPU 0.46s WALL ( 1 calls)
|
|
electrons : 1.32s CPU 1.38s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.84s CPU 0.89s WALL ( 12 calls)
|
|
sum_band : 0.30s CPU 0.31s WALL ( 12 calls)
|
|
v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls)
|
|
newd : 0.13s CPU 0.12s WALL ( 13 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 1450 calls)
|
|
cegterg : 0.77s CPU 0.82s WALL ( 696 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 696 calls)
|
|
addusdens : 0.16s CPU 0.16s WALL ( 12 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.47s CPU 0.48s WALL ( 1935 calls)
|
|
s_psi : 0.02s CPU 0.04s WALL ( 1935 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1181 calls)
|
|
cdiaghg : 0.18s CPU 0.20s WALL ( 1877 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.46s CPU 0.48s WALL ( 1935 calls)
|
|
h_psi:calbec : 0.05s CPU 0.04s WALL ( 1935 calls)
|
|
vloc_psi : 0.38s CPU 0.39s WALL ( 1935 calls)
|
|
add_vuspsi : 0.02s CPU 0.04s WALL ( 1935 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.06s WALL ( 2631 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 211 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
fftw : 0.34s CPU 0.37s WALL ( 35004 calls)
|
|
interpolate : 0.00s CPU 0.01s WALL ( 50 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 58 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.10s CPU 0.11s WALL ( 35265 calls)
|
|
|
|
PWSCF : 1.89s CPU 1.96s WALL
|
|
|
|
|
|
This run was terminated on: 15:26:13 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|