mirror of https://gitlab.com/QEF/q-e.git
632 lines
24 KiB
Plaintext
632 lines
24 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 6:13
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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 1 processors
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Reading data from directory:
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/home/sponce/program/espresso/test-suite/..//tempdir/silicon.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 253 253 85 2733 2733 531
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Calculation of q = 1.0000000 0.0000000 0.0000000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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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 253 253 109 2733 2733 725
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.200000 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 Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08000 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 40
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
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k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
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k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
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k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
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k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
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k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
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k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
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k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
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k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
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k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
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k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
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k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
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k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
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k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
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k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
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k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
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k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
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k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
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k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
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k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
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k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
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k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
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k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
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k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
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k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
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k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
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k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
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k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
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k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
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k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
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k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
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k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
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k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
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k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
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k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 1.03MB
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The potential is recalculated from file :
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/home/sponce/program/espresso/test-suite/..//tempdir/_ph0/silicon.save/charge-density.dat
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Starting wfc are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 11.6
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total cpu time spent up to now is 1.4 secs
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End of band structure calculation
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k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
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-5.6039 4.6468 5.9568 5.9568
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k = 1.1250 0.1250 0.1250 ( 343 PWs) bands (ev):
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-2.4615 -0.5936 2.7226 3.5069
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k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
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-5.0584 3.0175 4.9012 4.9910
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k = 1.1250 0.1250 0.3750 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
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-3.9883 1.3106 3.5165 3.9919
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k = 1.1250 0.1250 0.6250 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
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-2.4615 -0.5936 2.7226 3.5069
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k = 1.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
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-2.4615 -0.5936 2.7226 3.5069
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k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
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-4.5395 1.5909 3.8905 5.4637
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k = 1.1250 0.3750 0.3750 ( 344 PWs) bands (ev):
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-2.8220 -0.4390 2.1614 4.3230
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k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 1.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 1.1250 0.3750 0.8750 ( 337 PWs) bands (ev):
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-3.9883 1.3106 3.5165 3.9919
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k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
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-2.8220 -0.4390 2.1614 4.3230
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k = 1.1250 0.6250 0.6250 ( 341 PWs) bands (ev):
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-4.5395 1.5909 3.8905 5.4637
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k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
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-4.0849 0.2304 5.1432 5.1432
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k = 1.3750 0.3750 0.3750 ( 343 PWs) bands (ev):
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-3.3346 -0.5842 3.9340 4.6556
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k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
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-3.3346 -0.5842 3.9340 4.6556
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k = 1.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
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-3.3346 -0.5842 3.9340 4.6556
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k = 0.3750 0.1250 0.1250 ( 338 PWs) bands (ev):
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-5.0584 3.0175 4.9012 4.9910
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k = 1.3750 0.1250 0.1250 ( 337 PWs) bands (ev):
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-3.9883 1.3106 3.5165 3.9919
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k = 0.6250 0.1250 0.1250 ( 337 PWs) bands (ev):
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-3.9883 1.3106 3.5165 3.9919
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k = 1.6250 0.1250 0.1250 ( 338 PWs) bands (ev):
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-5.0584 3.0175 4.9012 4.9910
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k = 0.8750 0.1250 0.1250 ( 343 PWs) bands (ev):
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-2.4615 -0.5936 2.7226 3.5069
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k = 1.8750 0.1250 0.1250 ( 335 PWs) bands (ev):
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-5.6039 4.6468 5.9568 5.9568
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k = 0.3750 0.3750 0.1250 ( 341 PWs) bands (ev):
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-4.5395 1.5909 3.8905 5.4637
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k = 1.3750 0.3750 0.1250 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 0.3750 0.6250 0.1250 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 1.3750 0.6250 0.1250 ( 344 PWs) bands (ev):
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-2.8220 -0.4390 2.1614 4.3230
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k = 0.6250 0.1250 0.3750 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 1.6250 0.1250 0.3750 ( 341 PWs) bands (ev):
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-4.5395 1.5909 3.8905 5.4637
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k = 0.3750 0.8750 0.1250 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 1.3750 0.8750 0.1250 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 0.8750 0.1250 0.3750 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0784 3.2106
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k = 1.8750 0.1250 0.3750 ( 338 PWs) bands (ev):
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-5.0584 3.0175 4.9012 4.9910
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k = 0.6250 0.6250 0.1250 ( 344 PWs) bands (ev):
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-2.8220 -0.4390 2.1614 4.3230
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k = 1.6250 0.6250 0.1250 ( 340 PWs) bands (ev):
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-3.5490 0.3751 2.8565 4.2745
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k = 0.6250 0.3750 0.3750 ( 343 PWs) bands (ev):
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-3.3346 -0.5842 3.9340 4.6556
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k = 1.6250 0.3750 0.3750 ( 350 PWs) bands (ev):
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-4.0849 0.2304 5.1432 5.1432
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highest occupied level (ev): 5.9568
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Writing output data file silicon.save
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 18.0000 Ry
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charge density cut-off = 72.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 1.0000000 0.0000000 0.0000000 )
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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 40
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
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k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
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k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
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k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
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k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
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k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
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k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
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k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
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k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
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k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
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k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
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k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
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k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
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k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
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k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
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k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
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k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
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k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
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k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
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k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
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k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
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k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
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k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
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k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
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k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
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k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
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k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
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k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
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k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
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k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
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k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
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k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
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k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
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k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
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k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Atomic displacements:
|
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There are 3 irreducible representations
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|
|
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Representation 1 2 modes - To be done
|
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Representation 2 2 modes - To be done
|
|
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Representation 3 2 modes - To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 4.01s CPU 1.65s WALL
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Representation # 1 modes # 1 2
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|
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Self-consistent Calculation
|
|
|
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iter # 1 total cpu time : 2.3 secs av.it.: 4.5
|
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-08
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|
|
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iter # 2 total cpu time : 3.3 secs av.it.: 9.3
|
|
thresh= 1.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.490E-10
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|
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iter # 3 total cpu time : 4.3 secs av.it.: 8.7
|
|
thresh= 2.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-11
|
|
|
|
iter # 4 total cpu time : 5.3 secs av.it.: 8.7
|
|
thresh= 4.489E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.420E-14
|
|
|
|
iter # 5 total cpu time : 6.3 secs av.it.: 9.5
|
|
thresh= 1.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.845E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.1 secs av.it.: 5.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.903E-06
|
|
|
|
iter # 2 total cpu time : 8.2 secs av.it.: 9.2
|
|
thresh= 1.976E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-06
|
|
|
|
iter # 3 total cpu time : 9.2 secs av.it.: 8.8
|
|
thresh= 1.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-10
|
|
|
|
iter # 4 total cpu time : 10.2 secs av.it.: 8.6
|
|
thresh= 1.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-12
|
|
|
|
iter # 5 total cpu time : 11.6 secs av.it.: 8.7
|
|
thresh= 1.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.3 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-05
|
|
|
|
iter # 2 total cpu time : 13.7 secs av.it.: 8.9
|
|
thresh= 4.315E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.537E-05
|
|
|
|
iter # 3 total cpu time : 14.8 secs av.it.: 8.3
|
|
thresh= 5.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.182E-09
|
|
|
|
iter # 4 total cpu time : 15.7 secs av.it.: 8.8
|
|
thresh= 7.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.485E-11
|
|
|
|
iter # 5 total cpu time : 16.7 secs av.it.: 8.6
|
|
thresh= 8.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.235E-12
|
|
|
|
iter # 6 total cpu time : 17.6 secs av.it.: 8.6
|
|
thresh= 1.495E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.083E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 1.000000000 0.000000000 0.000000000
|
|
2 0.000000000 0.000000000 1.000000000
|
|
3 0.000000000 1.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 1.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.209792 [THz] = 140.423562 [cm-1]
|
|
freq ( 2) = 4.209792 [THz] = 140.423562 [cm-1]
|
|
freq ( 3) = 12.237956 [THz] = 408.214258 [cm-1]
|
|
freq ( 4) = 12.237956 [THz] = 408.214258 [cm-1]
|
|
freq ( 5) = 13.745728 [THz] = 458.508146 [cm-1]
|
|
freq ( 6) = 13.745728 [THz] = 458.508146 [cm-1]
|
|
**************************************************************************
|
|
|
|
init_run : 0.05s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 3.39s CPU 1.38s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.39s CPU 1.38s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.09s CPU 0.03s WALL ( 460 calls)
|
|
cegterg : 2.88s CPU 1.16s WALL ( 40 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 30.28s CPU 11.86s WALL ( 6491 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 464 calls)
|
|
cdiaghg : 0.59s CPU 0.31s WALL ( 504 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 30.13s CPU 11.81s WALL ( 6491 calls)
|
|
h_psi:calbec : 0.32s CPU 0.14s WALL ( 6491 calls)
|
|
vloc_psi : 29.32s CPU 11.50s WALL ( 6491 calls)
|
|
add_vuspsi : 0.29s CPU 0.10s WALL ( 6491 calls)
|
|
|
|
General routines
|
|
calbec : 0.47s CPU 0.20s WALL ( 13118 calls)
|
|
fft : 0.09s CPU 0.03s WALL ( 103 calls)
|
|
ffts : 0.09s CPU 0.04s WALL ( 138 calls)
|
|
fftw : 33.50s CPU 13.24s WALL ( 57942 calls)
|
|
davcio : 0.08s CPU 0.03s WALL ( 2750 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.20s CPU 0.45s WALL ( 58183 calls)
|
|
|
|
PHONON : 43.36s CPU 17.64s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
phq_init : 0.06s CPU 0.03s WALL ( 1 calls)
|
|
|
|
phq_init : 0.06s CPU 0.03s WALL ( 1 calls)
|
|
init_vloc : 0.01s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.03s CPU 0.02s WALL ( 2 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.03s CPU 0.01s WALL ( 1 calls)
|
|
phqscf : 39.35s CPU 15.99s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 39.35s CPU 15.99s WALL ( 1 calls)
|
|
solve_linter : 39.28s CPU 15.96s WALL ( 3 calls)
|
|
drhodv : 0.05s CPU 0.02s WALL ( 3 calls)
|
|
|
|
dynmat0 : 0.03s CPU 0.01s WALL ( 1 calls)
|
|
dynmat_us : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 39.35s CPU 15.99s WALL ( 1 calls)
|
|
solve_linter : 39.28s CPU 15.96s WALL ( 3 calls)
|
|
|
|
solve_linter : 39.28s CPU 15.96s WALL ( 3 calls)
|
|
dvqpsi_us : 0.80s CPU 0.31s WALL ( 120 calls)
|
|
ortho : 0.06s CPU 0.02s WALL ( 640 calls)
|
|
cgsolve : 31.98s CPU 13.04s WALL ( 640 calls)
|
|
incdrhoscf : 3.05s CPU 1.27s WALL ( 640 calls)
|
|
vpsifft : 2.61s CPU 1.02s WALL ( 520 calls)
|
|
dv_of_drho : 0.09s CPU 0.03s WALL ( 32 calls)
|
|
mix_pot : 0.03s CPU 0.01s WALL ( 16 calls)
|
|
psymdvscf : 0.40s CPU 0.16s WALL ( 16 calls)
|
|
|
|
dvqpsi_us : 0.80s CPU 0.31s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.05s CPU 0.03s WALL ( 120 calls)
|
|
|
|
cgsolve : 31.98s CPU 13.04s WALL ( 640 calls)
|
|
ch_psi : 28.78s CPU 11.30s WALL ( 5947 calls)
|
|
|
|
ch_psi : 28.78s CPU 11.30s WALL ( 5947 calls)
|
|
h_psi : 30.28s CPU 11.86s WALL ( 6491 calls)
|
|
last : 0.82s CPU 0.30s WALL ( 5947 calls)
|
|
|
|
h_psi : 30.28s CPU 11.86s WALL ( 6491 calls)
|
|
add_vuspsi : 0.29s CPU 0.10s WALL ( 6491 calls)
|
|
|
|
incdrhoscf : 3.05s CPU 1.27s WALL ( 640 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.47s CPU 0.20s WALL ( 13118 calls)
|
|
fft : 0.09s CPU 0.03s WALL ( 103 calls)
|
|
ffts : 0.09s CPU 0.04s WALL ( 138 calls)
|
|
fftw : 33.50s CPU 13.24s WALL ( 57942 calls)
|
|
davcio : 0.08s CPU 0.03s WALL ( 2750 calls)
|
|
write_rec : 0.08s CPU 0.03s WALL ( 19 calls)
|
|
|
|
|
|
PHONON : 43.36s CPU 17.64s WALL
|
|
|
|
|
|
This run was terminated on: 15: 6:30 11Jan2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|