mirror of https://gitlab.com/QEF/q-e.git
799 lines
32 KiB
Plaintext
799 lines
32 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:15: 5
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/graphite.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 PW PBE PBE ( 1 4 3 4 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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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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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 65 46 15 2276 1235 259
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Max 67 47 16 2279 1237 264
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Sum 265 187 61 9111 4943 1045
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Calculation of q = 0.3333333 0.5773503 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 65 46 21 2276 1235 385
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Max 67 47 22 2279 1237 392
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Sum 265 187 85 9111 4943 1553
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Title:
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phonons of graphite
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6463 a.u.
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unit-cell volume = 224.3370 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 180.0000 Ry
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.582543 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.387215 )
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PseudoPot. # 1 for C read from file:
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./C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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Pseudo is Ultrasoft, 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 627 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 12.01070 C ( 1.00)
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24 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 )
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4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
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number of k points= 20
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000
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k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000
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k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000
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k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000
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k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000
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k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
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k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000
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k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000
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k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000
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k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
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k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000
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k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000
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k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000
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k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000
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k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000
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k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000
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k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000
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k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000
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Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
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Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 45)
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Estimated max dynamical RAM per process > 0.94Mb
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Estimated total allocated dynamical RAM > 3.74Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/graphite.save/charge-density.dat
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Starting wfc are 16 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 6.25E-11, avg # of iterations = 10.7
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total cpu time spent up to now is 0.9 secs
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End of band structure calculation
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k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
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-10.8945 -10.5952 0.5344 1.4501 1.5006 2.2444 2.5206 2.5563
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k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev):
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-6.5356 -6.4138 -5.5003 -5.4109 0.6934 0.7726 5.0696 5.7287
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k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
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-7.3330 -7.1045 -4.4133 -4.2383 0.2015 0.2933 4.5392 5.6590
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k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev):
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-8.2462 -7.9957 -2.8279 -2.6849 -0.1843 -0.0894 3.6192 5.0272
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k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
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-9.4327 -9.1599 -1.3776 -1.2545 0.9775 1.0547 2.2612 3.8298
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k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev):
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-7.5585 -7.3254 -4.6009 -4.4192 1.1797 1.2477 4.2533 5.3759
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k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
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-11.6367 -11.3241 -0.3581 1.4069 3.2479 3.3034 3.9269 3.9682
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k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev):
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-6.8871 -6.6678 -4.0859 -3.9307 -1.2576 -1.1467 5.0931 6.2050
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k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
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-5.6886 -5.5758 -4.7821 -4.7335 -2.1298 -2.0155 6.2547 6.8861
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k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev):
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-6.2405 -6.0372 -4.0058 -3.9105 -2.3729 -2.3113 5.8410 6.8921
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k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
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-8.7147 -8.4553 -3.0976 -2.9327 1.5908 1.6536 3.0578 4.5017
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k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev):
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-9.6732 -9.3960 -1.4469 -1.3091 1.8949 1.9582 1.9748 3.5641
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k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev):
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-10.8945 -10.5952 0.5344 1.4501 1.5006 2.2444 2.5206 2.5563
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k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev):
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-8.9545 -8.6904 -1.5568 -1.4830 -0.0768 -0.0219 2.8218 4.3402
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k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev):
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-7.3330 -7.1045 -4.4133 -4.2383 0.2015 0.2933 4.5392 5.6590
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k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev):
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-11.1411 -10.8374 0.2386 1.8028 1.8831 1.9688 3.1533 3.2033
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k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev):
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-9.4327 -9.1599 -1.3776 -1.2545 0.9775 1.0547 2.2612 3.8298
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k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev):
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-10.4034 -10.1130 0.1983 0.2996 1.1198 2.1292 2.1908 2.7864
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k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev):
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-5.6886 -5.5758 -4.7821 -4.7335 -2.1298 -2.0155 6.2547 6.8861
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k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev):
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-11.8856 -11.5684 -0.6589 1.1231 4.1564 4.1834 4.3737 4.3973
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highest occupied level (ev): 6.8861
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Writing output data file graphite.save
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phonons of graphite
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6463 a.u.
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unit-cell volume = 224.3370 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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kinetic-energy cut-off = 30.0000 Ry
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charge density cut-off = 180.0000 Ry
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convergence threshold = 1.0E-18
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254
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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) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 2.5825 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 -0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 -0.0000 0.3872 )
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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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0107 tau( 2) = ( -0.00000 0.57735 0.00000 )
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3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 )
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4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 )
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Computing dynamical matrix for
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q = ( 0.3333333 0.5773503 0.0000000 )
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12 Sym.Ops. (no q -> -q+G )
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G cutoff = 98.4301 ( 2276 G-vectors) FFT grid: ( 20, 20, 54)
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G cutoff = 65.6201 ( 1236 G-vectors) smooth grid: ( 18, 18, 45)
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number of k points= 20
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000
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k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000
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k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000
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k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000
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k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000
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k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
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k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000
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k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000
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k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000
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k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
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k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000
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k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000
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k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000
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k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000
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k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000
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k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000
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k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000
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k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000
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PseudoPot. # 1 for C read from file:
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./C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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Pseudo is Ultrasoft, 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 627 points, 4 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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Q(r) pseudized with 0 coefficients
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Mode symmetry, D_3h (-62m) point group:
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Atomic displacements:
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There are 8 irreducible representations
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Representation 1 1 modes -A'_1 To be done
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Representation 2 1 modes -A'_2 To be done
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Representation 3 2 modes -E' To be done
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Representation 4 2 modes -E' To be done
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Representation 5 2 modes -E' To be done
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Representation 6 1 modes -A''1 To be done
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Representation 7 1 modes -A''2 To be done
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Representation 8 2 modes -E'' To be done
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Alpha used in Ewald sum = 1.8000
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-------------------------------------
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Parameters for Dispersion Correction:
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-------------------------------------
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atom VdW radius C_6
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C 2.744 60.710
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PHONON : 1.60s CPU 1.89s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 2.2 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-05
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iter # 2 total cpu time : 2.6 secs av.it.: 8.1
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thresh= 5.687E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.849E-05
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iter # 3 total cpu time : 3.0 secs av.it.: 7.5
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thresh= 6.204E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.979E-08
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iter # 4 total cpu time : 3.3 secs av.it.: 7.5
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thresh= 1.995E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.671E-10
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iter # 5 total cpu time : 3.7 secs av.it.: 7.1
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thresh= 1.634E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-13
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iter # 6 total cpu time : 4.1 secs av.it.: 8.2
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thresh= 4.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.076E-14
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iter # 7 total cpu time : 4.4 secs av.it.: 7.8
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thresh= 2.019E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-14
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iter # 8 total cpu time : 4.8 secs av.it.: 7.6
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thresh= 1.314E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.887E-17
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iter # 9 total cpu time : 5.2 secs av.it.: 7.6
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thresh= 8.881E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-17
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iter # 10 total cpu time : 5.5 secs av.it.: 7.7
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thresh= 3.319E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 5.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-05
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iter # 2 total cpu time : 6.2 secs av.it.: 8.2
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thresh= 4.761E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-05
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iter # 3 total cpu time : 6.6 secs av.it.: 7.5
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thresh= 4.660E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.495E-08
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iter # 4 total cpu time : 7.0 secs av.it.: 7.7
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thresh= 1.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-10
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iter # 5 total cpu time : 7.3 secs av.it.: 7.1
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thresh= 1.488E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-13
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iter # 6 total cpu time : 7.7 secs av.it.: 8.0
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thresh= 5.045E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-14
|
|
|
|
iter # 7 total cpu time : 8.1 secs av.it.: 8.2
|
|
thresh= 1.235E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-14
|
|
|
|
iter # 8 total cpu time : 8.4 secs av.it.: 7.6
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-17
|
|
|
|
iter # 9 total cpu time : 8.8 secs av.it.: 7.8
|
|
thresh= 4.641E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-18
|
|
|
|
iter # 10 total cpu time : 9.2 secs av.it.: 8.2
|
|
thresh= 1.257E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.762E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.8 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.007E-06
|
|
|
|
iter # 2 total cpu time : 10.6 secs av.it.: 8.9
|
|
thresh= 2.238E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.403E-06
|
|
|
|
iter # 3 total cpu time : 11.4 secs av.it.: 8.4
|
|
thresh= 1.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.466E-08
|
|
|
|
iter # 4 total cpu time : 12.2 secs av.it.: 8.5
|
|
thresh= 3.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.113E-10
|
|
|
|
iter # 5 total cpu time : 13.0 secs av.it.: 8.6
|
|
thresh= 1.764E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.500E-12
|
|
|
|
iter # 6 total cpu time : 13.7 secs av.it.: 8.3
|
|
thresh= 2.739E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.075E-14
|
|
|
|
iter # 7 total cpu time : 14.5 secs av.it.: 8.6
|
|
thresh= 1.440E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.860E-15
|
|
|
|
iter # 8 total cpu time : 15.3 secs av.it.: 8.8
|
|
thresh= 5.348E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-15
|
|
|
|
iter # 9 total cpu time : 16.1 secs av.it.: 8.4
|
|
thresh= 4.178E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.276E-17
|
|
|
|
iter # 10 total cpu time : 16.9 secs av.it.: 8.6
|
|
thresh= 3.573E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.227E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.5 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-06
|
|
|
|
iter # 2 total cpu time : 18.3 secs av.it.: 8.8
|
|
thresh= 1.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.661E-07
|
|
|
|
iter # 3 total cpu time : 19.1 secs av.it.: 8.4
|
|
thresh= 6.827E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08
|
|
|
|
iter # 4 total cpu time : 19.9 secs av.it.: 8.5
|
|
thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.522E-10
|
|
|
|
iter # 5 total cpu time : 20.7 secs av.it.: 8.4
|
|
thresh= 2.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-12
|
|
|
|
iter # 6 total cpu time : 21.4 secs av.it.: 8.4
|
|
thresh= 1.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.193E-15
|
|
|
|
iter # 7 total cpu time : 22.2 secs av.it.: 8.2
|
|
thresh= 9.588E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.658E-16
|
|
|
|
iter # 8 total cpu time : 23.0 secs av.it.: 8.5
|
|
thresh= 2.379E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.176E-17
|
|
|
|
iter # 9 total cpu time : 23.8 secs av.it.: 8.8
|
|
thresh= 7.195E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.456E-17
|
|
|
|
iter # 10 total cpu time : 24.6 secs av.it.: 8.5
|
|
thresh= 3.816E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.329E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.2 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.985E-06
|
|
|
|
iter # 2 total cpu time : 26.0 secs av.it.: 9.1
|
|
thresh= 2.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.675E-06
|
|
|
|
iter # 3 total cpu time : 26.8 secs av.it.: 8.4
|
|
thresh= 2.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.573E-08
|
|
|
|
iter # 4 total cpu time : 27.6 secs av.it.: 8.4
|
|
thresh= 2.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.107E-10
|
|
|
|
iter # 5 total cpu time : 28.4 secs av.it.: 8.6
|
|
thresh= 2.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-11
|
|
|
|
iter # 6 total cpu time : 29.2 secs av.it.: 8.2
|
|
thresh= 3.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.232E-15
|
|
|
|
iter # 7 total cpu time : 30.0 secs av.it.: 8.8
|
|
thresh= 9.608E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-15
|
|
|
|
iter # 8 total cpu time : 30.8 secs av.it.: 9.1
|
|
thresh= 4.000E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-15
|
|
|
|
iter # 9 total cpu time : 31.6 secs av.it.: 8.4
|
|
thresh= 3.205E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.549E-18
|
|
|
|
iter # 10 total cpu time : 32.4 secs av.it.: 8.9
|
|
thresh= 2.133E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.439E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 32.8 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-06
|
|
|
|
iter # 2 total cpu time : 33.2 secs av.it.: 8.0
|
|
thresh= 1.846E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.451E-08
|
|
|
|
iter # 3 total cpu time : 33.5 secs av.it.: 7.9
|
|
thresh= 1.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.922E-10
|
|
|
|
iter # 4 total cpu time : 33.9 secs av.it.: 6.6
|
|
thresh= 2.631E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.239E-13
|
|
|
|
iter # 5 total cpu time : 34.2 secs av.it.: 7.0
|
|
thresh= 7.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-14
|
|
|
|
iter # 6 total cpu time : 34.6 secs av.it.: 6.9
|
|
thresh= 1.196E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-16
|
|
|
|
iter # 7 total cpu time : 34.9 secs av.it.: 7.4
|
|
thresh= 1.163E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.529E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 35.3 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06
|
|
|
|
iter # 2 total cpu time : 35.6 secs av.it.: 8.2
|
|
thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.909E-09
|
|
|
|
iter # 3 total cpu time : 36.0 secs av.it.: 7.3
|
|
thresh= 8.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.838E-10
|
|
|
|
iter # 4 total cpu time : 36.3 secs av.it.: 6.4
|
|
thresh= 2.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.252E-13
|
|
|
|
iter # 5 total cpu time : 36.7 secs av.it.: 7.0
|
|
thresh= 7.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-15
|
|
|
|
iter # 6 total cpu time : 37.1 secs av.it.: 7.1
|
|
thresh= 3.596E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.944E-17
|
|
|
|
iter # 7 total cpu time : 37.4 secs av.it.: 7.5
|
|
thresh= 7.710E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.951E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 38.0 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.153E-07
|
|
|
|
iter # 2 total cpu time : 38.8 secs av.it.: 8.8
|
|
thresh= 7.844E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.899E-09
|
|
|
|
iter # 3 total cpu time : 39.6 secs av.it.: 8.6
|
|
thresh= 6.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-10
|
|
|
|
iter # 4 total cpu time : 40.3 secs av.it.: 7.5
|
|
thresh= 1.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-13
|
|
|
|
iter # 5 total cpu time : 41.1 secs av.it.: 8.4
|
|
thresh= 4.407E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.157E-15
|
|
|
|
iter # 6 total cpu time : 41.8 secs av.it.: 8.0
|
|
thresh= 7.181E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.768E-17
|
|
|
|
iter # 7 total cpu time : 42.6 secs av.it.: 8.0
|
|
thresh= 6.138E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-18
|
|
|
|
iter # 8 total cpu time : 43.4 secs av.it.: 8.3
|
|
thresh= 1.135E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.511E-21
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 2
|
|
List of q in the star:
|
|
1 0.333333330 0.577350270 0.000000000
|
|
2 -0.333333330 -0.577350270 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.333333330 0.577350270 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 16.895189 [THz] = 563.562840 [cm-1]
|
|
freq ( 2) = 16.895189 [THz] = 563.562840 [cm-1]
|
|
freq ( 3) = 16.988364 [THz] = 566.670826 [cm-1]
|
|
freq ( 4) = 17.113758 [THz] = 570.853526 [cm-1]
|
|
freq ( 5) = 30.012765 [THz] = 1001.118095 [cm-1]
|
|
freq ( 6) = 30.012765 [THz] = 1001.118095 [cm-1]
|
|
freq ( 7) = 36.344624 [THz] = 1212.326151 [cm-1]
|
|
freq ( 8) = 36.394534 [THz] = 1213.990976 [cm-1]
|
|
freq ( 9) = 37.168603 [THz] = 1239.811127 [cm-1]
|
|
freq ( 10) = 37.168603 [THz] = 1239.811127 [cm-1]
|
|
freq ( 11) = 39.411517 [THz] = 1314.626686 [cm-1]
|
|
freq ( 12) = 39.411517 [THz] = 1314.626686 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 2) = 563.6 [cm-1] --> E''
|
|
freq ( 3 - 3) = 566.7 [cm-1] --> A''2
|
|
freq ( 4 - 4) = 570.9 [cm-1] --> A''1
|
|
freq ( 5 - 6) = 1001.1 [cm-1] --> E'
|
|
freq ( 7 - 7) = 1212.3 [cm-1] --> A'_1
|
|
freq ( 8 - 8) = 1214.0 [cm-1] --> A'_2
|
|
freq ( 9 - 10) = 1239.8 [cm-1] --> E'
|
|
freq ( 11 - 12) = 1314.6 [cm-1] --> E'
|
|
|
|
init_run : 0.06s CPU 0.09s WALL ( 1 calls)
|
|
electrons : 0.75s CPU 0.84s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.75s CPU 0.84s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.06s WALL ( 860 calls)
|
|
cegterg : 0.65s CPU 0.71s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 20.53s CPU 24.25s WALL ( 11169 calls)
|
|
s_psi : 2.43s CPU 2.77s WALL ( 23185 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 213 calls)
|
|
cdiaghg : 0.05s CPU 0.07s WALL ( 233 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 20.45s CPU 24.19s WALL ( 11169 calls)
|
|
h_psi:calbec : 1.67s CPU 2.04s WALL ( 11169 calls)
|
|
vloc_psi : 17.58s CPU 20.79s WALL ( 11169 calls)
|
|
add_vuspsi : 1.16s CPU 1.32s WALL ( 11169 calls)
|
|
|
|
General routines
|
|
calbec : 3.92s CPU 4.73s WALL ( 25025 calls)
|
|
fft : 0.28s CPU 0.40s WALL ( 1703 calls)
|
|
ffts : 0.08s CPU 0.08s WALL ( 462 calls)
|
|
fftw : 20.44s CPU 24.29s WALL ( 186588 calls)
|
|
interpolate : 0.06s CPU 0.08s WALL ( 234 calls)
|
|
davcio : 0.16s CPU 0.14s WALL ( 5630 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 4.03s CPU 5.73s WALL ( 188753 calls)
|
|
|
|
PHONON : 36.94s CPU 43.41s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 0.53s CPU 0.67s WALL ( 1 calls)
|
|
|
|
phq_init : 0.53s CPU 0.67s WALL ( 1 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
init_us_1 : 0.04s CPU 0.08s WALL ( 2 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
dvanqq : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
drho : 0.30s CPU 0.40s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
phqscf : 35.33s CPU 41.52s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 35.33s CPU 41.52s WALL ( 1 calls)
|
|
solve_linter : 35.20s CPU 41.34s WALL ( 8 calls)
|
|
drhodv : 0.10s CPU 0.15s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 35.33s CPU 41.52s WALL ( 1 calls)
|
|
solve_linter : 35.20s CPU 41.34s WALL ( 8 calls)
|
|
|
|
solve_linter : 35.20s CPU 41.34s WALL ( 8 calls)
|
|
dvqpsi_us : 0.33s CPU 0.39s WALL ( 120 calls)
|
|
ortho : 0.52s CPU 0.56s WALL ( 1100 calls)
|
|
cgsolve : 26.47s CPU 31.38s WALL ( 1100 calls)
|
|
incdrhoscf : 2.29s CPU 2.71s WALL ( 1100 calls)
|
|
addusddens : 0.64s CPU 0.69s WALL ( 80 calls)
|
|
vpsifft : 1.88s CPU 2.19s WALL ( 980 calls)
|
|
dv_of_drho : 0.25s CPU 0.37s WALL ( 110 calls)
|
|
mix_pot : 0.10s CPU 0.11s WALL ( 72 calls)
|
|
psymdvscf : 1.60s CPU 1.66s WALL ( 72 calls)
|
|
newdq : 0.68s CPU 0.80s WALL ( 72 calls)
|
|
adddvscf : 0.15s CPU 0.16s WALL ( 980 calls)
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.33s CPU 0.39s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.09s CPU 0.10s WALL ( 120 calls)
|
|
|
|
cgsolve : 26.47s CPU 31.38s WALL ( 1100 calls)
|
|
ch_psi : 25.62s CPU 30.28s WALL ( 10916 calls)
|
|
|
|
ch_psi : 25.62s CPU 30.28s WALL ( 10916 calls)
|
|
h_psi : 20.53s CPU 24.25s WALL ( 11169 calls)
|
|
last : 4.29s CPU 5.21s WALL ( 10916 calls)
|
|
|
|
h_psi : 20.53s CPU 24.25s WALL ( 11169 calls)
|
|
add_vuspsi : 1.16s CPU 1.32s WALL ( 11169 calls)
|
|
|
|
incdrhoscf : 2.29s CPU 2.71s WALL ( 1100 calls)
|
|
addusdbec : 0.22s CPU 0.28s WALL ( 1220 calls)
|
|
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 3.92s CPU 4.73s WALL ( 25025 calls)
|
|
fft : 0.28s CPU 0.40s WALL ( 1703 calls)
|
|
ffts : 0.08s CPU 0.08s WALL ( 462 calls)
|
|
fftw : 20.44s CPU 24.29s WALL ( 186588 calls)
|
|
davcio : 0.16s CPU 0.14s WALL ( 5630 calls)
|
|
write_rec : 0.12s CPU 0.15s WALL ( 80 calls)
|
|
|
|
|
|
PHONON : 36.94s CPU 43.42s WALL
|
|
|
|
|
|
This run was terminated on: 17:15:49 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|