mirror of https://gitlab.com/QEF/q-e.git
810 lines
32 KiB
Plaintext
810 lines
32 KiB
Plaintext
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Program PHONON v.6.4.1 starts on 20Sep2019 at 16: 8:45
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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= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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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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= PBE
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( 1 4 3 4 0 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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-10.8945 -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 -7.1046 -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 0.9774 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 -4.6010 -4.4192 1.1796 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 -5.5759 -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 1.6535 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 -1.4470 -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 -8.6905 -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 -7.1046 -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 3.1532 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 0.9774 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 -5.5759 -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 4.1563 4.1834 4.3737 4.3973
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highest occupied level (ev): 6.8861
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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= PBE
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( 1 4 3 4 0 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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-------------------------------------------------
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Parameters for Dispersion (Grimme-D2) 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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Calculating the D2 contribution to the dynamical matrix.
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D2 energy = -0.04099291 Ry
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Done.
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PHONON : 0.86s CPU 1.04s 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 : 1.2 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 : 1.3 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 : 1.5 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 : 1.7 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 : 1.8 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 : 2.0 secs av.it.: 8.2
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thresh= 4.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.077E-14
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iter # 7 total cpu time : 2.2 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 : 2.3 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 : 2.5 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 : 2.7 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 : 2.9 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 : 3.0 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 : 3.2 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 : 3.4 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 : 3.6 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 : 3.7 secs av.it.: 8.0
|
|
thresh= 5.045E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-14
|
|
|
|
iter # 7 total cpu time : 3.9 secs av.it.: 8.2
|
|
thresh= 1.235E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-14
|
|
|
|
iter # 8 total cpu time : 4.1 secs av.it.: 7.6
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-17
|
|
|
|
iter # 9 total cpu time : 4.3 secs av.it.: 7.8
|
|
thresh= 4.641E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-18
|
|
|
|
iter # 10 total cpu time : 4.5 secs av.it.: 8.2
|
|
thresh= 1.257E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.761E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.8 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.532E-06
|
|
|
|
iter # 2 total cpu time : 5.2 secs av.it.: 8.9
|
|
thresh= 1.879E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-06
|
|
|
|
iter # 3 total cpu time : 5.5 secs av.it.: 8.7
|
|
thresh= 1.363E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-07
|
|
|
|
iter # 4 total cpu time : 5.8 secs av.it.: 8.3
|
|
thresh= 3.425E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.482E-10
|
|
|
|
iter # 5 total cpu time : 6.2 secs av.it.: 8.5
|
|
thresh= 1.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.348E-12
|
|
|
|
iter # 6 total cpu time : 6.5 secs av.it.: 8.3
|
|
thresh= 3.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.379E-14
|
|
|
|
iter # 7 total cpu time : 6.9 secs av.it.: 8.7
|
|
thresh= 1.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E-15
|
|
|
|
iter # 8 total cpu time : 7.3 secs av.it.: 9.1
|
|
thresh= 3.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-15
|
|
|
|
iter # 9 total cpu time : 7.6 secs av.it.: 8.4
|
|
thresh= 3.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.759E-18
|
|
|
|
iter # 10 total cpu time : 8.0 secs av.it.: 8.8
|
|
thresh= 2.960E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.383E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 8.3 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-06
|
|
|
|
iter # 2 total cpu time : 8.7 secs av.it.: 8.8
|
|
thresh= 1.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.661E-07
|
|
|
|
iter # 3 total cpu time : 9.0 secs av.it.: 8.4
|
|
thresh= 6.827E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08
|
|
|
|
iter # 4 total cpu time : 9.3 secs av.it.: 8.5
|
|
thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.522E-10
|
|
|
|
iter # 5 total cpu time : 9.7 secs av.it.: 8.4
|
|
thresh= 2.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-12
|
|
|
|
iter # 6 total cpu time : 10.0 secs av.it.: 8.4
|
|
thresh= 1.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.193E-15
|
|
|
|
iter # 7 total cpu time : 10.4 secs av.it.: 8.2
|
|
thresh= 9.588E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.658E-16
|
|
|
|
iter # 8 total cpu time : 10.7 secs av.it.: 8.5
|
|
thresh= 2.379E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.177E-17
|
|
|
|
iter # 9 total cpu time : 11.1 secs av.it.: 8.8
|
|
thresh= 7.195E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.456E-17
|
|
|
|
iter # 10 total cpu time : 11.5 secs av.it.: 8.5
|
|
thresh= 3.816E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.330E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.8 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.460E-06
|
|
|
|
iter # 2 total cpu time : 12.2 secs av.it.: 9.1
|
|
thresh= 2.542E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.219E-06
|
|
|
|
iter # 3 total cpu time : 12.5 secs av.it.: 8.4
|
|
thresh= 2.494E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.833E-08
|
|
|
|
iter # 4 total cpu time : 12.9 secs av.it.: 8.5
|
|
thresh= 1.958E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.892E-10
|
|
|
|
iter # 5 total cpu time : 13.2 secs av.it.: 8.6
|
|
thresh= 2.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.832E-12
|
|
|
|
iter # 6 total cpu time : 13.5 secs av.it.: 8.2
|
|
thresh= 3.136E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-14
|
|
|
|
iter # 7 total cpu time : 13.8 secs av.it.: 8.8
|
|
thresh= 1.183E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-15
|
|
|
|
iter # 8 total cpu time : 14.2 secs av.it.: 8.8
|
|
thresh= 5.187E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-15
|
|
|
|
iter # 9 total cpu time : 14.5 secs av.it.: 8.5
|
|
thresh= 3.854E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.639E-18
|
|
|
|
iter # 10 total cpu time : 14.9 secs av.it.: 8.8
|
|
thresh= 2.764E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-18
|
|
|
|
iter # 11 total cpu time : 15.3 secs av.it.: 8.8
|
|
thresh= 1.089E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.649E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.5 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-06
|
|
|
|
iter # 2 total cpu time : 15.6 secs av.it.: 8.0
|
|
thresh= 1.846E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.451E-08
|
|
|
|
iter # 3 total cpu time : 15.8 secs av.it.: 7.9
|
|
thresh= 1.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.922E-10
|
|
|
|
iter # 4 total cpu time : 16.0 secs av.it.: 6.6
|
|
thresh= 2.631E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.239E-13
|
|
|
|
iter # 5 total cpu time : 16.2 secs av.it.: 7.0
|
|
thresh= 7.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-14
|
|
|
|
iter # 6 total cpu time : 16.3 secs av.it.: 6.9
|
|
thresh= 1.196E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-16
|
|
|
|
iter # 7 total cpu time : 16.5 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 : 16.7 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06
|
|
|
|
iter # 2 total cpu time : 16.8 secs av.it.: 8.2
|
|
thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.909E-09
|
|
|
|
iter # 3 total cpu time : 17.0 secs av.it.: 7.3
|
|
thresh= 8.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.838E-10
|
|
|
|
iter # 4 total cpu time : 17.2 secs av.it.: 6.4
|
|
thresh= 2.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.252E-13
|
|
|
|
iter # 5 total cpu time : 17.4 secs av.it.: 7.0
|
|
thresh= 7.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-15
|
|
|
|
iter # 6 total cpu time : 17.6 secs av.it.: 7.1
|
|
thresh= 3.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.944E-17
|
|
|
|
iter # 7 total cpu time : 17.7 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 : 18.0 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.153E-07
|
|
|
|
iter # 2 total cpu time : 18.3 secs av.it.: 8.8
|
|
thresh= 7.844E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.899E-09
|
|
|
|
iter # 3 total cpu time : 18.7 secs av.it.: 8.6
|
|
thresh= 6.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-10
|
|
|
|
iter # 4 total cpu time : 19.0 secs av.it.: 7.5
|
|
thresh= 1.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-13
|
|
|
|
iter # 5 total cpu time : 19.3 secs av.it.: 8.4
|
|
thresh= 4.407E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.157E-15
|
|
|
|
iter # 6 total cpu time : 19.6 secs av.it.: 8.0
|
|
thresh= 7.181E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.768E-17
|
|
|
|
iter # 7 total cpu time : 20.0 secs av.it.: 8.0
|
|
thresh= 6.138E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-18
|
|
|
|
iter # 8 total cpu time : 20.3 secs av.it.: 8.3
|
|
thresh= 1.135E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.510E-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) = 16.740497 [THz] = 558.402875 [cm-1]
|
|
freq ( 2) = 16.740497 [THz] = 558.402875 [cm-1]
|
|
freq ( 3) = 16.842924 [THz] = 561.819478 [cm-1]
|
|
freq ( 4) = 17.110099 [THz] = 570.731472 [cm-1]
|
|
freq ( 5) = 29.900280 [THz] = 997.365971 [cm-1]
|
|
freq ( 6) = 29.900280 [THz] = 997.365971 [cm-1]
|
|
freq ( 7) = 36.290106 [THz] = 1210.507643 [cm-1]
|
|
freq ( 8) = 36.346917 [THz] = 1212.402652 [cm-1]
|
|
freq ( 9) = 37.117034 [THz] = 1238.090993 [cm-1]
|
|
freq ( 10) = 37.117034 [THz] = 1238.090993 [cm-1]
|
|
freq ( 11) = 39.401243 [THz] = 1314.283983 [cm-1]
|
|
freq ( 12) = 39.401243 [THz] = 1314.283983 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 2) = 558.4 [cm-1] --> E''
|
|
freq ( 3 - 3) = 561.8 [cm-1] --> A''2
|
|
freq ( 4 - 4) = 570.7 [cm-1] --> A''1
|
|
freq ( 5 - 6) = 997.4 [cm-1] --> E'
|
|
freq ( 7 - 7) = 1210.5 [cm-1] --> A'_1
|
|
freq ( 8 - 8) = 1212.4 [cm-1] --> A'_2
|
|
freq ( 9 - 10) = 1238.1 [cm-1] --> E'
|
|
freq ( 11 - 12) = 1314.3 [cm-1] --> E'
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.30s CPU 0.34s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.29s CPU 0.34s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 870 calls)
|
|
cegterg : 0.25s CPU 0.28s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.64s CPU 10.09s WALL ( 11394 calls)
|
|
s_psi : 0.61s CPU 0.72s WALL ( 23655 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 : 0.48s CPU 0.57s WALL ( 11394 calls)
|
|
vloc_psi : 7.80s CPU 9.10s WALL ( 11394 calls)
|
|
add_vuspsi : 0.30s CPU 0.35s WALL ( 11394 calls)
|
|
|
|
General routines
|
|
calbec : 1.02s CPU 1.21s WALL ( 25515 calls)
|
|
fft : 0.24s CPU 0.27s WALL ( 1733 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 466 calls)
|
|
fftw : 8.92s CPU 10.45s WALL ( 190218 calls)
|
|
interpolate : 0.04s CPU 0.06s WALL ( 238 calls)
|
|
davcio : 0.08s CPU 0.27s WALL ( 5730 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.20s CPU 1.41s WALL ( 192417 calls)
|
|
fft_scatt_yz : 4.06s CPU 4.77s WALL ( 192417 calls)
|
|
|
|
PHONON : 15.85s CPU 20.46s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 0.35s CPU 0.37s WALL ( 1 calls)
|
|
|
|
phq_init : 0.35s CPU 0.37s 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 : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
phqscf : 14.98s CPU 19.35s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.03s WALL ( 1 calls)
|
|
|
|
phqscf : 14.98s CPU 19.35s WALL ( 1 calls)
|
|
solve_linter : 14.92s CPU 19.04s WALL ( 8 calls)
|
|
drhodv : 0.04s CPU 0.05s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.18s CPU 0.19s 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 : 14.98s CPU 19.35s WALL ( 1 calls)
|
|
solve_linter : 14.92s CPU 19.04s WALL ( 8 calls)
|
|
|
|
solve_linter : 14.92s CPU 19.04s WALL ( 8 calls)
|
|
dvqpsi_us : 0.15s CPU 0.17s WALL ( 120 calls)
|
|
ortho : 0.13s CPU 0.16s WALL ( 1120 calls)
|
|
cgsolve : 10.39s CPU 12.14s WALL ( 1120 calls)
|
|
incdrhoscf : 1.08s CPU 1.28s WALL ( 1120 calls)
|
|
addusddens : 0.31s CPU 0.32s WALL ( 81 calls)
|
|
vpsifft : 0.86s CPU 1.04s WALL ( 1000 calls)
|
|
dv_of_drho : 0.21s CPU 0.22s WALL ( 112 calls)
|
|
mix_pot : 0.16s CPU 0.90s WALL ( 73 calls)
|
|
psymdvscf : 1.00s CPU 1.02s WALL ( 73 calls)
|
|
newdq : 0.35s CPU 0.35s WALL ( 73 calls)
|
|
adddvscf : 0.04s CPU 0.05s WALL ( 1000 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 0.04s WALL ( 120 calls)
|
|
|
|
cgsolve : 10.39s CPU 12.14s WALL ( 1120 calls)
|
|
ch_psi : 10.07s CPU 11.77s WALL ( 11141 calls)
|
|
|
|
ch_psi : 10.07s CPU 11.77s WALL ( 11141 calls)
|
|
h_psi : 8.64s CPU 10.09s WALL ( 11394 calls)
|
|
last : 1.22s CPU 1.43s WALL ( 11141 calls)
|
|
|
|
h_psi : 8.64s CPU 10.09s WALL ( 11394 calls)
|
|
add_vuspsi : 0.30s CPU 0.35s WALL ( 11394 calls)
|
|
|
|
incdrhoscf : 1.08s CPU 1.28s WALL ( 1120 calls)
|
|
addusdbec : 0.07s CPU 0.08s WALL ( 1240 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 1.02s CPU 1.21s WALL ( 25515 calls)
|
|
fft : 0.24s CPU 0.27s WALL ( 1733 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 466 calls)
|
|
fftw : 8.92s CPU 10.45s WALL ( 190218 calls)
|
|
davcio : 0.08s CPU 0.27s WALL ( 5730 calls)
|
|
write_rec : 0.08s CPU 1.42s WALL ( 81 calls)
|
|
|
|
|
|
PHONON : 15.85s CPU 20.46s WALL
|
|
|
|
|
|
This run was terminated on: 16: 9: 5 20Sep2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|