mirror of https://gitlab.com/QEF/q-e.git
227 lines
11 KiB
Plaintext
227 lines
11 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:50
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from lsda-2.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Atomic positions and unit cell read from directory:
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/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 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= 8
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 Ry
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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/giannozz/trunk/espresso/test-suite/..//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 0.700
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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) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0117188
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k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0117188
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k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0117188
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k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0117188
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k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0117188
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k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0117188
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k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0117188
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k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0117188
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k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0234375
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k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0234375
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k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0234375
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k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0234375
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k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0234375
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k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0234375
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k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0117188
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k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0234375
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k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0234375
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k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0234375
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k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0234375
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k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0234375
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k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0117188
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k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0234375
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k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0234375
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k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0234375
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k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0234375
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k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0117188
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k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0234375
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k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0234375
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k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0117188
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k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0234375
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k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0117188
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k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0039062
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k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0117188
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k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0117188
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k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0117188
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k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0117188
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k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0117188
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k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0117188
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k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0234375
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k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0234375
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k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0234375
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k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0234375
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k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0117188
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k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0234375
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k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0234375
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k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0234375
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k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0117188
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k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0234375
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k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0117188
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k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0039062
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k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0117188
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k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0117188
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k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0117188
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k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0117188
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k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0234375
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k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0234375
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k( 58) = ( -0.3125000 -1.1875000 0.3125000), 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 1.3125000), 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 > 20.05 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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The potential is recalculated from file :
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/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
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Starting wfc are 6 randomized atomic wfcs + 2 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-08, avg # of iterations = 12.5
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total cpu time spent up to now is 2.4 secs
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End of band structure 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 15.3379 ev
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Writing output data file pwscf.save
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init_run : 0.74s CPU 0.74s WALL ( 1 calls)
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electrons : 1.50s CPU 1.53s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.50s CPU 1.53s WALL ( 1 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
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newd : 0.02s CPU 0.03s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 120 calls)
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cegterg : 1.38s CPU 1.37s WALL ( 124 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.84s CPU 0.87s WALL ( 1745 calls)
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s_psi : 0.07s CPU 0.05s WALL ( 1745 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 1501 calls)
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cdiaghg : 0.34s CPU 0.33s WALL ( 1621 calls)
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Called by h_psi:
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h_psi:pot : 0.84s CPU 0.87s WALL ( 1745 calls)
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h_psi:calbec : 0.03s CPU 0.05s WALL ( 1745 calls)
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vloc_psi : 0.75s CPU 0.77s WALL ( 1745 calls)
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add_vuspsi : 0.05s CPU 0.05s WALL ( 1745 calls)
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General routines
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calbec : 0.03s CPU 0.05s WALL ( 1745 calls)
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fft : 0.01s CPU 0.01s WALL ( 11 calls)
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ffts : 0.00s CPU 0.00s WALL ( 2 calls)
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fftw : 0.62s CPU 0.62s WALL ( 16694 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
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davcio : 0.00s CPU 0.00s WALL ( 240 calls)
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PWSCF : 2.56s CPU 2.60s WALL
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This run was terminated on: 10:10:53 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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