mirror of https://gitlab.com/QEF/q-e.git
835 lines
34 KiB
Plaintext
835 lines
34 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:16:25
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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 = VDW-DF ( 1 4 4 0 1 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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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 = VDW-DF ( 1 4 4 0 1 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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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac
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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 1.0 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 -4.6661 -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 1.6495 1.7263 1.9676 2.9880 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 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 ( 1 4 4 0 1 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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PHONON : 1.99s CPU 2.25s 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 : 2.6 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 : 3.1 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 : 3.6 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 : 4.0 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 : 4.5 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 : 5.0 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 : 5.4 secs av.it.: 7.8
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thresh= 3.653E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-14
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iter # 8 total cpu time : 5.9 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 : 6.4 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 : 6.8 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 : 7.4 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 : 7.8 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E-05
|
|
|
|
iter # 2 total cpu time : 8.3 secs av.it.: 8.2
|
|
thresh= 4.748E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.127E-05
|
|
|
|
iter # 3 total cpu time : 8.8 secs av.it.: 7.5
|
|
thresh= 4.612E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-08
|
|
|
|
iter # 4 total cpu time : 9.2 secs av.it.: 7.8
|
|
thresh= 1.892E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.845E-10
|
|
|
|
iter # 5 total cpu time : 9.7 secs av.it.: 7.4
|
|
thresh= 2.418E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-12
|
|
|
|
iter # 6 total cpu time : 10.2 secs av.it.: 7.4
|
|
thresh= 1.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-13
|
|
|
|
iter # 7 total cpu time : 10.7 secs av.it.: 7.8
|
|
thresh= 3.323E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.360E-14
|
|
|
|
iter # 8 total cpu time : 11.1 secs av.it.: 7.5
|
|
thresh= 1.833E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-16
|
|
|
|
iter # 9 total cpu time : 11.6 secs av.it.: 7.4
|
|
thresh= 1.368E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.472E-17
|
|
|
|
iter # 10 total cpu time : 12.1 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 : 12.8 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.969E-06
|
|
|
|
iter # 2 total cpu time : 13.8 secs av.it.: 8.8
|
|
thresh= 2.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.307E-06
|
|
|
|
iter # 3 total cpu time : 15.3 secs av.it.: 8.4
|
|
thresh= 1.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.321E-08
|
|
|
|
iter # 4 total cpu time : 16.8 secs av.it.: 8.4
|
|
thresh= 3.053E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.473E-10
|
|
|
|
iter # 5 total cpu time : 17.8 secs av.it.: 8.3
|
|
thresh= 2.544E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.644E-11
|
|
|
|
iter # 6 total cpu time : 18.7 secs av.it.: 8.4
|
|
thresh= 4.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.474E-14
|
|
|
|
iter # 7 total cpu time : 19.7 secs av.it.: 8.4
|
|
thresh= 2.544E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.450E-15
|
|
|
|
iter # 8 total cpu time : 20.8 secs av.it.: 8.8
|
|
thresh= 8.631E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.132E-15
|
|
|
|
iter # 9 total cpu time : 21.7 secs av.it.: 8.4
|
|
thresh= 5.596E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.507E-17
|
|
|
|
iter # 10 total cpu time : 22.7 secs av.it.: 8.6
|
|
thresh= 5.922E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.351E-18
|
|
|
|
iter # 11 total cpu time : 23.7 secs av.it.: 8.7
|
|
thresh= 1.533E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.160E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 24.5 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.085E-06
|
|
|
|
iter # 2 total cpu time : 25.5 secs av.it.: 8.8
|
|
thresh= 1.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.267E-07
|
|
|
|
iter # 3 total cpu time : 26.4 secs av.it.: 8.4
|
|
thresh= 6.532E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.440E-08
|
|
|
|
iter # 4 total cpu time : 27.4 secs av.it.: 8.5
|
|
thresh= 1.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-09
|
|
|
|
iter # 5 total cpu time : 28.4 secs av.it.: 8.4
|
|
thresh= 3.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-12
|
|
|
|
iter # 6 total cpu time : 29.4 secs av.it.: 8.6
|
|
thresh= 1.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.132E-14
|
|
|
|
iter # 7 total cpu time : 30.3 secs av.it.: 8.1
|
|
thresh= 1.770E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.117E-15
|
|
|
|
iter # 8 total cpu time : 31.3 secs av.it.: 8.3
|
|
thresh= 4.601E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.339E-17
|
|
|
|
iter # 9 total cpu time : 32.3 secs av.it.: 8.8
|
|
thresh= 7.962E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.107E-17
|
|
|
|
iter # 10 total cpu time : 33.3 secs av.it.: 8.4
|
|
thresh= 5.574E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-18
|
|
|
|
iter # 11 total cpu time : 34.3 secs av.it.: 9.0
|
|
thresh= 1.009E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.707E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 35.1 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.965E-06
|
|
|
|
iter # 2 total cpu time : 36.1 secs av.it.: 9.1
|
|
thresh= 2.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.579E-06
|
|
|
|
iter # 3 total cpu time : 37.1 secs av.it.: 8.4
|
|
thresh= 2.140E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.486E-08
|
|
|
|
iter # 4 total cpu time : 38.0 secs av.it.: 8.4
|
|
thresh= 2.118E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.853E-10
|
|
|
|
iter # 5 total cpu time : 39.0 secs av.it.: 8.7
|
|
thresh= 2.975E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-11
|
|
|
|
iter # 6 total cpu time : 40.0 secs av.it.: 8.3
|
|
thresh= 5.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.772E-14
|
|
|
|
iter # 7 total cpu time : 40.9 secs av.it.: 8.3
|
|
thresh= 2.962E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-14
|
|
|
|
iter # 8 total cpu time : 41.9 secs av.it.: 8.8
|
|
thresh= 1.012E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-15
|
|
|
|
iter # 9 total cpu time : 42.9 secs av.it.: 8.3
|
|
thresh= 6.361E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.864E-17
|
|
|
|
iter # 10 total cpu time : 43.9 secs av.it.: 8.7
|
|
thresh= 5.352E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.241E-18
|
|
|
|
iter # 11 total cpu time : 44.9 secs av.it.: 8.6
|
|
thresh= 1.497E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 45.3 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.461E-06
|
|
|
|
iter # 2 total cpu time : 45.8 secs av.it.: 7.8
|
|
thresh= 1.860E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.936E-08
|
|
|
|
iter # 3 total cpu time : 46.2 secs av.it.: 7.8
|
|
thresh= 1.984E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-09
|
|
|
|
iter # 4 total cpu time : 46.7 secs av.it.: 6.7
|
|
thresh= 4.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.468E-12
|
|
|
|
iter # 5 total cpu time : 47.1 secs av.it.: 6.9
|
|
thresh= 1.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-14
|
|
|
|
iter # 6 total cpu time : 47.5 secs av.it.: 6.3
|
|
thresh= 1.534E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-15
|
|
|
|
iter # 7 total cpu time : 48.0 secs av.it.: 6.6
|
|
thresh= 3.710E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-18
|
|
|
|
iter # 8 total cpu time : 48.4 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 : 48.8 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.619E-06
|
|
|
|
iter # 2 total cpu time : 49.2 secs av.it.: 8.1
|
|
thresh= 1.272E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-08
|
|
|
|
iter # 3 total cpu time : 49.7 secs av.it.: 6.7
|
|
thresh= 1.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-09
|
|
|
|
iter # 4 total cpu time : 50.1 secs av.it.: 6.7
|
|
thresh= 4.504E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.602E-12
|
|
|
|
iter # 5 total cpu time : 50.7 secs av.it.: 6.0
|
|
thresh= 2.757E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-14
|
|
|
|
iter # 6 total cpu time : 51.2 secs av.it.: 6.4
|
|
thresh= 1.134E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.608E-16
|
|
|
|
iter # 7 total cpu time : 51.7 secs av.it.: 6.8
|
|
thresh= 2.758E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.420E-18
|
|
|
|
iter # 8 total cpu time : 52.1 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 : 52.8 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.280E-07
|
|
|
|
iter # 2 total cpu time : 53.9 secs av.it.: 8.7
|
|
thresh= 7.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-09
|
|
|
|
iter # 3 total cpu time : 54.9 secs av.it.: 8.6
|
|
thresh= 7.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.494E-10
|
|
|
|
iter # 4 total cpu time : 55.8 secs av.it.: 7.4
|
|
thresh= 2.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-12
|
|
|
|
iter # 5 total cpu time : 56.7 secs av.it.: 7.9
|
|
thresh= 1.195E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.789E-14
|
|
|
|
iter # 6 total cpu time : 57.9 secs av.it.: 8.1
|
|
thresh= 1.338E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-16
|
|
|
|
iter # 7 total cpu time : 58.8 secs av.it.: 7.7
|
|
thresh= 1.325E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-17
|
|
|
|
iter # 8 total cpu time : 59.8 secs av.it.: 8.0
|
|
thresh= 3.360E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.926E-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) = 15.972901 [THz] = 532.798612 [cm-1]
|
|
freq ( 2) = 16.237973 [THz] = 541.640490 [cm-1]
|
|
freq ( 3) = 16.785189 [THz] = 559.893652 [cm-1]
|
|
freq ( 4) = 16.785189 [THz] = 559.893652 [cm-1]
|
|
freq ( 5) = 29.961015 [THz] = 999.391890 [cm-1]
|
|
freq ( 6) = 29.961015 [THz] = 999.391890 [cm-1]
|
|
freq ( 7) = 35.930610 [THz] = 1198.516150 [cm-1]
|
|
freq ( 8) = 35.979588 [THz] = 1200.149877 [cm-1]
|
|
freq ( 9) = 36.083261 [THz] = 1203.608040 [cm-1]
|
|
freq ( 10) = 36.083261 [THz] = 1203.608040 [cm-1]
|
|
freq ( 11) = 37.948460 [THz] = 1265.824359 [cm-1]
|
|
freq ( 12) = 37.948460 [THz] = 1265.824359 [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 : 0.09s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 0.77s CPU 0.86s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.03s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.77s CPU 0.86s WALL ( 1 calls)
|
|
v_of_rho : 0.05s CPU 0.07s WALL ( 2 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
vdW_ffts : 1.28s CPU 1.82s WALL ( 238 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.07s WALL ( 920 calls)
|
|
cegterg : 0.64s CPU 0.72s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 22.75s CPU 27.17s WALL ( 11907 calls)
|
|
s_psi : 2.56s CPU 2.99s WALL ( 24751 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 213 calls)
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 233 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 22.71s CPU 27.11s WALL ( 11907 calls)
|
|
h_psi:calbec : 1.90s CPU 2.30s WALL ( 11907 calls)
|
|
vloc_psi : 19.49s CPU 23.32s WALL ( 11907 calls)
|
|
add_vuspsi : 1.28s CPU 1.44s WALL ( 11907 calls)
|
|
|
|
General routines
|
|
calbec : 4.51s CPU 5.26s WALL ( 26681 calls)
|
|
fft : 1.93s CPU 2.91s WALL ( 13124 calls)
|
|
ffts : 0.08s CPU 0.08s WALL ( 480 calls)
|
|
fftw : 22.69s CPU 27.37s WALL ( 199618 calls)
|
|
interpolate : 0.08s CPU 0.08s WALL ( 252 calls)
|
|
davcio : 0.11s CPU 0.15s WALL ( 6101 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 5.54s CPU 8.74s WALL ( 213222 calls)
|
|
|
|
PHONON : 50.85s CPU 59.84s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 0.51s CPU 0.57s WALL ( 1 calls)
|
|
|
|
phq_init : 0.51s CPU 0.57s WALL ( 1 calls)
|
|
init_vloc : 0.02s CPU 0.03s WALL ( 2 calls)
|
|
init_us_1 : 0.06s CPU 0.08s WALL ( 2 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
dvanqq : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
drho : 0.28s CPU 0.33s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
phqscf : 48.86s CPU 57.59s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 48.86s CPU 57.59s WALL ( 1 calls)
|
|
solve_linter : 48.71s CPU 57.41s WALL ( 8 calls)
|
|
drhodv : 0.12s CPU 0.14s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 48.86s CPU 57.59s WALL ( 1 calls)
|
|
solve_linter : 48.71s CPU 57.41s WALL ( 8 calls)
|
|
|
|
solve_linter : 48.71s CPU 57.41s WALL ( 8 calls)
|
|
dvqpsi_us : 0.34s CPU 0.39s WALL ( 120 calls)
|
|
ortho : 0.65s CPU 0.64s WALL ( 1190 calls)
|
|
cgsolve : 29.35s CPU 35.35s WALL ( 1190 calls)
|
|
incdrhoscf : 2.56s CPU 3.07s WALL ( 1190 calls)
|
|
addusddens : 0.69s CPU 0.75s WALL ( 86 calls)
|
|
vpsifft : 2.04s CPU 2.60s WALL ( 1070 calls)
|
|
dv_of_drho : 9.94s CPU 11.20s WALL ( 119 calls)
|
|
mix_pot : 0.11s CPU 0.10s WALL ( 78 calls)
|
|
psymdvscf : 1.80s CPU 1.85s WALL ( 78 calls)
|
|
newdq : 0.77s CPU 0.89s WALL ( 78 calls)
|
|
adddvscf : 0.17s CPU 0.18s WALL ( 1070 calls)
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.34s CPU 0.39s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.09s CPU 0.10s WALL ( 120 calls)
|
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cgsolve : 29.35s CPU 35.35s WALL ( 1190 calls)
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ch_psi : 28.39s CPU 34.01s WALL ( 11654 calls)
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ch_psi : 28.39s CPU 34.01s WALL ( 11654 calls)
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h_psi : 22.75s CPU 27.17s WALL ( 11907 calls)
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last : 4.83s CPU 5.88s WALL ( 11654 calls)
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h_psi : 22.75s CPU 27.17s WALL ( 11907 calls)
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add_vuspsi : 1.28s CPU 1.44s WALL ( 11907 calls)
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incdrhoscf : 2.56s CPU 3.07s WALL ( 1190 calls)
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addusdbec : 0.26s CPU 0.32s WALL ( 1310 calls)
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drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
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General routines
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calbec : 4.51s CPU 5.26s WALL ( 26681 calls)
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fft : 1.93s CPU 2.91s WALL ( 13124 calls)
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ffts : 0.08s CPU 0.08s WALL ( 480 calls)
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fftw : 22.69s CPU 27.37s WALL ( 199618 calls)
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davcio : 0.11s CPU 0.15s WALL ( 6101 calls)
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write_rec : 0.13s CPU 0.16s WALL ( 86 calls)
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PHONON : 50.85s CPU 59.84s WALL
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This run was terminated on: 17:17:25 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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