mirror of https://gitlab.com/QEF/q-e.git
836 lines
34 KiB
Plaintext
836 lines
34 KiB
Plaintext
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Program PHONON v.6.4.1 starts on 20Sep2019 at 16:10:16
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/benchmarks/tempdir/graphite.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= VDW-DF
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( 1 4 4 0 1 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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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Calculation of q = 0.3333333 0.5773503 0.0000000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 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= VDW-DF
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( 1 4 4 0 1 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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/benchmarks/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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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, 48)
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Estimated max dynamical RAM per process > 2.66 MB
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Estimated total dynamical RAM > 10.65 MB
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The potential is recalculated from file :
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/benchmarks/tempdir/_ph0/graphite.save/charge-density
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Starting wfcs 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 0.4 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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-10.9292 -10.6363 0.5597 1.2917 1.3409 2.2425 2.3780 2.4123
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k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev):
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-6.6442 -6.5249 -5.5328 -5.4468 0.5688 0.6452 5.0525 5.7051
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k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
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-7.4066 -7.1849 -4.4847 -4.3166 0.0918 0.1800 4.5348 5.6329
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k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev):
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-8.3059 -8.0616 -2.9317 -2.7944 -0.2758 -0.1855 3.6254 5.0076
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k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
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-9.4801 -9.2135 -1.4960 -1.3776 0.8616 0.9353 2.2769 3.8186
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k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev):
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-7.6295 -7.4034 -4.6662 -4.4913 1.0430 1.1090 4.2498 5.3505
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k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
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-11.6656 -11.3594 -0.3285 1.4093 3.0718 3.1253 3.7433 3.7832
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k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev):
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-6.9657 -6.7531 -4.1748 -4.0269 -1.3257 -1.2208 5.0866 6.1772
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k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
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-5.8014 -5.6911 -4.8560 -4.8135 -2.1716 -2.0649 6.2356 6.8601
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k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev):
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-6.3287 -6.1319 -4.1273 -4.0342 -2.3934 -2.3355 5.8301 6.8614
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k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
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-8.7696 -8.5164 -3.1851 -3.0257 1.4468 1.5077 3.0669 4.4844
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k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev):
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-9.7184 -9.4474 -1.5561 -1.4228 1.7496 1.8109 1.9918 3.5542
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k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev):
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-10.9292 -10.6363 0.5597 1.2917 1.3409 2.2425 2.3780 2.4123
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k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev):
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-9.0064 -8.7486 -1.6923 -1.6203 -0.1561 -0.1035 2.8341 4.3259
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k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev):
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-7.4066 -7.1849 -4.4847 -4.3166 0.0918 0.1800 4.5348 5.6329
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k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev):
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-11.1738 -10.8765 0.2653 1.6494 1.7263 1.9676 2.9879 3.0362
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k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev):
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-9.4801 -9.2135 -1.4960 -1.3776 0.8616 0.9353 2.2769 3.8186
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k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev):
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-10.4422 -10.1581 0.0636 0.1611 1.1420 1.9878 2.0468 2.7815
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k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev):
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-5.8014 -5.6911 -4.8560 -4.8135 -2.1716 -2.0649 6.2356 6.8601
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k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev):
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-11.9126 -11.6019 -0.6281 1.1269 3.9630 3.9892 4.1791 4.2019
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highest occupied level (ev): 6.8601
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Writing output data file /benchmarks/tempdir/_ph0/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= VDW-DF
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( 1 4 4 0 1 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, 48)
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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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/benchmarks/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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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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PHONON : 25.54s CPU 25.77s 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 : 25.9 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.213E-05
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iter # 2 total cpu time : 26.1 secs av.it.: 8.1
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thresh= 5.668E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.769E-05
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iter # 3 total cpu time : 26.3 secs av.it.: 7.5
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thresh= 6.139E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.951E-08
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iter # 4 total cpu time : 26.5 secs av.it.: 7.5
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thresh= 1.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.011E-10
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iter # 5 total cpu time : 26.7 secs av.it.: 7.2
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thresh= 2.648E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.644E-12
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iter # 6 total cpu time : 26.9 secs av.it.: 7.8
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thresh= 1.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-13
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iter # 7 total cpu time : 27.2 secs av.it.: 7.8
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thresh= 3.653E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.674E-14
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iter # 8 total cpu time : 27.4 secs av.it.: 7.5
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thresh= 2.945E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.359E-16
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iter # 9 total cpu time : 27.6 secs av.it.: 7.8
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thresh= 2.088E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.552E-17
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iter # 10 total cpu time : 27.8 secs av.it.: 7.7
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thresh= 7.451E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-18
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iter # 11 total cpu time : 28.1 secs av.it.: 7.7
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thresh= 1.110E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-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 : 28.3 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E-05
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|
|
|
iter # 2 total cpu time : 28.5 secs av.it.: 8.2
|
|
thresh= 4.748E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.127E-05
|
|
|
|
iter # 3 total cpu time : 28.7 secs av.it.: 7.5
|
|
thresh= 4.612E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-08
|
|
|
|
iter # 4 total cpu time : 28.9 secs av.it.: 7.8
|
|
thresh= 1.892E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.845E-10
|
|
|
|
iter # 5 total cpu time : 29.1 secs av.it.: 7.4
|
|
thresh= 2.418E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-12
|
|
|
|
iter # 6 total cpu time : 29.3 secs av.it.: 7.4
|
|
thresh= 1.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-13
|
|
|
|
iter # 7 total cpu time : 29.5 secs av.it.: 7.8
|
|
thresh= 3.323E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.361E-14
|
|
|
|
iter # 8 total cpu time : 29.8 secs av.it.: 7.5
|
|
thresh= 1.833E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-16
|
|
|
|
iter # 9 total cpu time : 30.0 secs av.it.: 7.4
|
|
thresh= 1.368E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.472E-17
|
|
|
|
iter # 10 total cpu time : 30.2 secs av.it.: 7.6
|
|
thresh= 4.972E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.180E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 30.5 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.506E-06
|
|
|
|
iter # 2 total cpu time : 31.0 secs av.it.: 8.9
|
|
thresh= 1.873E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-06
|
|
|
|
iter # 3 total cpu time : 31.4 secs av.it.: 8.7
|
|
thresh= 1.345E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-07
|
|
|
|
iter # 4 total cpu time : 31.8 secs av.it.: 8.3
|
|
thresh= 3.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.871E-10
|
|
|
|
iter # 5 total cpu time : 32.2 secs av.it.: 8.4
|
|
thresh= 2.621E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11
|
|
|
|
iter # 6 total cpu time : 32.6 secs av.it.: 8.3
|
|
thresh= 4.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.491E-14
|
|
|
|
iter # 7 total cpu time : 33.0 secs av.it.: 8.3
|
|
thresh= 2.548E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.895E-15
|
|
|
|
iter # 8 total cpu time : 33.5 secs av.it.: 8.8
|
|
thresh= 8.304E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.977E-15
|
|
|
|
iter # 9 total cpu time : 33.9 secs av.it.: 8.5
|
|
thresh= 4.446E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.066E-17
|
|
|
|
iter # 10 total cpu time : 34.3 secs av.it.: 8.7
|
|
thresh= 5.537E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-18
|
|
|
|
iter # 11 total cpu time : 34.7 secs av.it.: 8.7
|
|
thresh= 1.240E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 35.2 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.085E-06
|
|
|
|
iter # 2 total cpu time : 35.8 secs av.it.: 8.8
|
|
thresh= 1.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.267E-07
|
|
|
|
iter # 3 total cpu time : 36.3 secs av.it.: 8.4
|
|
thresh= 6.532E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.440E-08
|
|
|
|
iter # 4 total cpu time : 36.8 secs av.it.: 8.5
|
|
thresh= 1.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-09
|
|
|
|
iter # 5 total cpu time : 37.2 secs av.it.: 8.4
|
|
thresh= 3.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-12
|
|
|
|
iter # 6 total cpu time : 37.6 secs av.it.: 8.6
|
|
thresh= 1.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.132E-14
|
|
|
|
iter # 7 total cpu time : 38.0 secs av.it.: 8.1
|
|
thresh= 1.770E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.117E-15
|
|
|
|
iter # 8 total cpu time : 38.4 secs av.it.: 8.3
|
|
thresh= 4.601E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.341E-17
|
|
|
|
iter # 9 total cpu time : 38.9 secs av.it.: 8.8
|
|
thresh= 7.963E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.107E-17
|
|
|
|
iter # 10 total cpu time : 39.3 secs av.it.: 8.4
|
|
thresh= 5.574E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-18
|
|
|
|
iter # 11 total cpu time : 39.8 secs av.it.: 9.0
|
|
thresh= 1.009E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.709E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 40.1 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.427E-06
|
|
|
|
iter # 2 total cpu time : 40.6 secs av.it.: 9.0
|
|
thresh= 2.535E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.077E-06
|
|
|
|
iter # 3 total cpu time : 41.0 secs av.it.: 8.3
|
|
thresh= 2.465E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.795E-08
|
|
|
|
iter # 4 total cpu time : 41.4 secs av.it.: 8.5
|
|
thresh= 1.948E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.367E-10
|
|
|
|
iter # 5 total cpu time : 41.8 secs av.it.: 8.4
|
|
thresh= 2.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.064E-11
|
|
|
|
iter # 6 total cpu time : 42.2 secs av.it.: 8.3
|
|
thresh= 5.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.653E-14
|
|
|
|
iter # 7 total cpu time : 42.6 secs av.it.: 8.4
|
|
thresh= 2.942E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-14
|
|
|
|
iter # 8 total cpu time : 43.0 secs av.it.: 8.8
|
|
thresh= 1.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.082E-15
|
|
|
|
iter # 9 total cpu time : 43.5 secs av.it.: 8.3
|
|
thresh= 7.129E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.426E-17
|
|
|
|
iter # 10 total cpu time : 43.9 secs av.it.: 8.7
|
|
thresh= 6.653E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.707E-18
|
|
|
|
iter # 11 total cpu time : 44.3 secs av.it.: 8.7
|
|
thresh= 1.925E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.881E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 44.5 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.461E-06
|
|
|
|
iter # 2 total cpu time : 44.8 secs av.it.: 7.8
|
|
thresh= 1.860E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.936E-08
|
|
|
|
iter # 3 total cpu time : 45.0 secs av.it.: 7.8
|
|
thresh= 1.984E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-09
|
|
|
|
iter # 4 total cpu time : 45.2 secs av.it.: 6.7
|
|
thresh= 4.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.468E-12
|
|
|
|
iter # 5 total cpu time : 45.5 secs av.it.: 6.9
|
|
thresh= 1.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-14
|
|
|
|
iter # 6 total cpu time : 45.7 secs av.it.: 6.3
|
|
thresh= 1.534E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-15
|
|
|
|
iter # 7 total cpu time : 45.9 secs av.it.: 6.6
|
|
thresh= 3.711E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.265E-18
|
|
|
|
iter # 8 total cpu time : 46.0 secs av.it.: 6.0
|
|
thresh= 2.695E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.086E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 46.2 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.619E-06
|
|
|
|
iter # 2 total cpu time : 46.5 secs av.it.: 8.1
|
|
thresh= 1.272E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-08
|
|
|
|
iter # 3 total cpu time : 46.7 secs av.it.: 6.7
|
|
thresh= 1.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-09
|
|
|
|
iter # 4 total cpu time : 46.9 secs av.it.: 6.7
|
|
thresh= 4.504E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.603E-12
|
|
|
|
iter # 5 total cpu time : 47.1 secs av.it.: 6.0
|
|
thresh= 2.757E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-14
|
|
|
|
iter # 6 total cpu time : 47.3 secs av.it.: 6.4
|
|
thresh= 1.134E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.608E-16
|
|
|
|
iter # 7 total cpu time : 47.5 secs av.it.: 6.8
|
|
thresh= 2.758E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.421E-18
|
|
|
|
iter # 8 total cpu time : 47.6 secs av.it.: 5.6
|
|
thresh= 2.724E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 48.0 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.280E-07
|
|
|
|
iter # 2 total cpu time : 48.4 secs av.it.: 8.7
|
|
thresh= 7.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-09
|
|
|
|
iter # 3 total cpu time : 48.9 secs av.it.: 8.6
|
|
thresh= 7.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.494E-10
|
|
|
|
iter # 4 total cpu time : 49.2 secs av.it.: 7.4
|
|
thresh= 2.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-12
|
|
|
|
iter # 5 total cpu time : 49.6 secs av.it.: 7.9
|
|
thresh= 1.195E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.789E-14
|
|
|
|
iter # 6 total cpu time : 50.1 secs av.it.: 8.1
|
|
thresh= 1.338E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-16
|
|
|
|
iter # 7 total cpu time : 50.5 secs av.it.: 7.7
|
|
thresh= 1.325E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-17
|
|
|
|
iter # 8 total cpu time : 50.9 secs av.it.: 8.0
|
|
thresh= 3.360E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.927E-20
|
|
|
|
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) = 15.972930 [THz] = 532.799610 [cm-1]
|
|
freq ( 2) = 16.237990 [THz] = 541.641033 [cm-1]
|
|
freq ( 3) = 16.785223 [THz] = 559.894756 [cm-1]
|
|
freq ( 4) = 16.785223 [THz] = 559.894756 [cm-1]
|
|
freq ( 5) = 29.961041 [THz] = 999.392759 [cm-1]
|
|
freq ( 6) = 29.961041 [THz] = 999.392759 [cm-1]
|
|
freq ( 7) = 35.930597 [THz] = 1198.515694 [cm-1]
|
|
freq ( 8) = 35.979574 [THz] = 1200.149419 [cm-1]
|
|
freq ( 9) = 36.083266 [THz] = 1203.608207 [cm-1]
|
|
freq ( 10) = 36.083266 [THz] = 1203.608207 [cm-1]
|
|
freq ( 11) = 37.948411 [THz] = 1265.822748 [cm-1]
|
|
freq ( 12) = 37.948411 [THz] = 1265.822748 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 1) = 532.8 [cm-1] --> A''2
|
|
freq ( 2 - 2) = 541.6 [cm-1] --> A''1
|
|
freq ( 3 - 4) = 559.9 [cm-1] --> E''
|
|
freq ( 5 - 6) = 999.4 [cm-1] --> E'
|
|
freq ( 7 - 7) = 1198.5 [cm-1] --> A'_1
|
|
freq ( 8 - 8) = 1200.1 [cm-1] --> A'_2
|
|
freq ( 9 - 10) = 1203.6 [cm-1] --> E'
|
|
freq ( 11 - 12) = 1265.8 [cm-1] --> E'
|
|
|
|
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
electrons : 0.29s CPU 0.35s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.29s CPU 0.35s WALL ( 1 calls)
|
|
v_of_rho : 24.86s CPU 24.88s WALL ( 2 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
vdW_ffts : 0.99s CPU 1.14s WALL ( 238 calls)
|
|
vdW_kernel : 24.84s CPU 24.85s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.04s WALL ( 920 calls)
|
|
cegterg : 0.25s CPU 0.29s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 9.14s CPU 10.73s WALL ( 11907 calls)
|
|
s_psi : 0.64s CPU 0.76s WALL ( 24751 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 213 calls)
|
|
cdiaghg : 0.04s CPU 0.04s WALL ( 233 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.52s CPU 0.61s WALL ( 11907 calls)
|
|
vloc_psi : 8.25s CPU 9.68s WALL ( 11907 calls)
|
|
add_vuspsi : 0.31s CPU 0.37s WALL ( 11907 calls)
|
|
|
|
General routines
|
|
calbec : 1.10s CPU 1.30s WALL ( 26681 calls)
|
|
fft : 1.52s CPU 1.75s WALL ( 13124 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 480 calls)
|
|
fftw : 9.48s CPU 11.18s WALL ( 199624 calls)
|
|
interpolate : 0.05s CPU 0.06s WALL ( 252 calls)
|
|
davcio : 0.09s CPU 0.31s WALL ( 6107 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.33s CPU 1.56s WALL ( 213228 calls)
|
|
fft_scatt_yz : 5.12s CPU 6.02s WALL ( 213228 calls)
|
|
|
|
PHONON : 45.10s CPU 50.98s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 0.19s CPU 0.20s WALL ( 1 calls)
|
|
|
|
phq_init : 0.19s CPU 0.20s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
dvanqq : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
drho : 0.12s CPU 0.13s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
phqscf : 19.57s CPU 25.15s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.03s WALL ( 1 calls)
|
|
|
|
phqscf : 19.57s CPU 25.15s WALL ( 1 calls)
|
|
solve_linter : 19.51s CPU 24.81s WALL ( 8 calls)
|
|
drhodv : 0.04s CPU 0.05s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 19.57s CPU 25.15s WALL ( 1 calls)
|
|
solve_linter : 19.51s CPU 24.81s WALL ( 8 calls)
|
|
|
|
solve_linter : 19.51s CPU 24.81s WALL ( 8 calls)
|
|
dvqpsi_us : 0.15s CPU 0.17s WALL ( 120 calls)
|
|
ortho : 0.15s CPU 0.18s WALL ( 1190 calls)
|
|
cgsolve : 11.02s CPU 12.93s WALL ( 1190 calls)
|
|
incdrhoscf : 1.16s CPU 1.39s WALL ( 1190 calls)
|
|
addusddens : 0.32s CPU 0.33s WALL ( 86 calls)
|
|
vpsifft : 0.93s CPU 1.13s WALL ( 1070 calls)
|
|
dv_of_drho : 3.81s CPU 4.77s WALL ( 119 calls)
|
|
mix_pot : 0.18s CPU 0.95s WALL ( 78 calls)
|
|
psymdvscf : 1.05s CPU 1.06s WALL ( 78 calls)
|
|
newdq : 0.37s CPU 0.39s WALL ( 78 calls)
|
|
adddvscf : 0.04s CPU 0.05s WALL ( 1070 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.15s CPU 0.17s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 120 calls)
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cgsolve : 11.02s CPU 12.93s WALL ( 1190 calls)
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ch_psi : 10.68s CPU 12.53s WALL ( 11654 calls)
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ch_psi : 10.68s CPU 12.53s WALL ( 11654 calls)
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|
h_psi : 9.14s CPU 10.73s WALL ( 11907 calls)
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last : 1.31s CPU 1.53s WALL ( 11654 calls)
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h_psi : 9.14s CPU 10.73s WALL ( 11907 calls)
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add_vuspsi : 0.31s CPU 0.37s WALL ( 11907 calls)
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incdrhoscf : 1.16s CPU 1.39s WALL ( 1190 calls)
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|
addusdbec : 0.08s CPU 0.09s WALL ( 1310 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
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|
General routines
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calbec : 1.10s CPU 1.30s WALL ( 26681 calls)
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fft : 1.52s CPU 1.75s WALL ( 13124 calls)
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ffts : 0.03s CPU 0.04s WALL ( 480 calls)
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fftw : 9.48s CPU 11.18s WALL ( 199624 calls)
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davcio : 0.09s CPU 0.31s WALL ( 6107 calls)
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write_rec : 0.09s CPU 1.44s WALL ( 86 calls)
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PHONON : 45.10s CPU 50.98s WALL
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This run was terminated on: 16:11: 7 20Sep2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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