mirror of https://gitlab.com/QEF/q-e.git
813 lines
32 KiB
Plaintext
813 lines
32 KiB
Plaintext
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Program PHONON v.6.4.1 starts on 20Sep2019 at 16:13:29
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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= RVV10
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( 1 4 13 4 3 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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Carrying out rVV10 run using the following parameters:
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Nqs = 20 Nr_points = 1024 r_max = 100.000
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b_value = 6.30000 beta = 0.00901
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q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810
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0.00161396 0.00249058 0.00375900 0.00559430
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0.00824984 0.01209221 0.01765183 0.02569619
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0.03733578 0.05417739 0.07854596 0.11380545
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0.16482331 0.23864234 0.34545298 0.50000000
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Gradients computed in Reciprocal space
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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= RVV10
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( 1 4 13 4 3 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 = 10.5
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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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-10.8738 -10.5682 0.5104 1.4221 1.4730 2.2699 2.5058 2.5418
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k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev):
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-6.5480 -6.4244 -5.4692 -5.3773 0.6875 0.7674 5.0640 5.7350
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k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
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-7.3284 -7.0965 -4.4034 -4.2265 0.2017 0.2943 4.5259 5.6756
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k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev):
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-8.2354 -7.9803 -2.8330 -2.6889 -0.1756 -0.0803 3.6011 5.0485
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k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
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-9.4169 -9.1387 -1.3886 -1.2645 0.9751 1.0527 2.2401 3.8534
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k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev):
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-7.5528 -7.3162 -4.5881 -4.4043 1.1686 1.2373 4.2400 5.3927
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k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
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-11.6140 -11.2945 -0.3831 1.4333 3.2129 3.2687 3.8907 3.9321
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k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev):
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-6.8845 -6.6621 -4.0845 -3.9286 -1.2384 -1.1273 5.0799 6.2210
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k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
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-5.7021 -5.5877 -4.7720 -4.7236 -2.0978 -1.9840 6.2474 6.8892
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k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev):
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-6.2421 -6.0363 -4.0214 -3.9251 -2.3286 -2.2667 5.8289 6.9067
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k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
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-8.7020 -8.4377 -3.0948 -2.9278 1.5762 1.6396 3.0391 4.5238
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k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev):
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-9.6566 -9.3738 -1.4534 -1.3139 1.8791 1.9430 1.9532 3.5881
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k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev):
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-10.8738 -10.5682 0.5104 1.4221 1.4730 2.2699 2.5058 2.5418
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k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev):
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-8.9405 -8.6714 -1.5766 -1.5022 -0.0608 -0.0052 2.8016 4.3630
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k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev):
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-7.3284 -7.0965 -4.4034 -4.2265 0.2017 0.2943 4.5259 5.6756
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k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev):
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-11.1197 -10.8095 0.2142 1.7777 1.8581 1.9942 3.1268 3.1771
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k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev):
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-9.4169 -9.1387 -1.3886 -1.2645 0.9751 1.0527 2.2401 3.8534
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k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev):
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-10.3843 -10.0879 0.1808 0.2828 1.0967 2.1148 2.1766 2.8114
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k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev):
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-5.7021 -5.5877 -4.7720 -4.7236 -2.0978 -1.9840 6.2474 6.8892
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k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev):
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-11.8622 -11.5380 -0.6844 1.1498 4.1138 4.1409 4.3315 4.3552
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highest occupied level (ev): 6.8892
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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= RVV10
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( 1 4 13 4 3 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 : 2.32s CPU 2.54s 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 : 2.7 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.226E-05
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iter # 2 total cpu time : 3.0 secs av.it.: 8.1
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thresh= 5.680E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.838E-05
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iter # 3 total cpu time : 3.2 secs av.it.: 7.5
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thresh= 6.195E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.760E-08
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iter # 4 total cpu time : 3.4 secs av.it.: 7.5
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thresh= 1.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.839E-10
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iter # 5 total cpu time : 3.6 secs av.it.: 7.1
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thresh= 1.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.508E-13
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iter # 6 total cpu time : 3.9 secs av.it.: 8.2
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thresh= 5.922E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.382E-14
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iter # 7 total cpu time : 4.1 secs av.it.: 7.8
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thresh= 2.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-14
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iter # 8 total cpu time : 4.3 secs av.it.: 7.6
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thresh= 1.698E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-16
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iter # 9 total cpu time : 4.5 secs av.it.: 7.7
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thresh= 1.230E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.921E-17
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iter # 10 total cpu time : 4.7 secs av.it.: 7.6
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thresh= 5.405E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 5.0 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-05
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iter # 2 total cpu time : 5.2 secs av.it.: 8.2
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thresh= 4.759E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.174E-05
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iter # 3 total cpu time : 5.4 secs av.it.: 7.6
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thresh= 4.663E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.360E-08
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iter # 4 total cpu time : 5.6 secs av.it.: 7.7
|
|
thresh= 1.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-10
|
|
|
|
iter # 5 total cpu time : 5.8 secs av.it.: 7.2
|
|
thresh= 1.580E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.790E-13
|
|
|
|
iter # 6 total cpu time : 6.0 secs av.it.: 7.6
|
|
thresh= 6.156E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-14
|
|
|
|
iter # 7 total cpu time : 6.3 secs av.it.: 8.2
|
|
thresh= 1.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.663E-14
|
|
|
|
iter # 8 total cpu time : 6.5 secs av.it.: 7.6
|
|
thresh= 1.289E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.800E-17
|
|
|
|
iter # 9 total cpu time : 6.7 secs av.it.: 7.4
|
|
thresh= 6.928E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.215E-18
|
|
|
|
iter # 10 total cpu time : 7.0 secs av.it.: 7.9
|
|
thresh= 2.053E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.588E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.3 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.570E-06
|
|
|
|
iter # 2 total cpu time : 7.8 secs av.it.: 8.9
|
|
thresh= 1.890E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-06
|
|
|
|
iter # 3 total cpu time : 8.2 secs av.it.: 8.7
|
|
thresh= 1.363E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-07
|
|
|
|
iter # 4 total cpu time : 8.6 secs av.it.: 8.4
|
|
thresh= 3.482E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.478E-10
|
|
|
|
iter # 5 total cpu time : 9.0 secs av.it.: 8.6
|
|
thresh= 2.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-11
|
|
|
|
iter # 6 total cpu time : 9.4 secs av.it.: 8.4
|
|
thresh= 3.532E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-14
|
|
|
|
iter # 7 total cpu time : 9.8 secs av.it.: 8.5
|
|
thresh= 1.340E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-15
|
|
|
|
iter # 8 total cpu time : 10.3 secs av.it.: 8.8
|
|
thresh= 4.657E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-15
|
|
|
|
iter # 9 total cpu time : 10.7 secs av.it.: 8.5
|
|
thresh= 3.282E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-17
|
|
|
|
iter # 10 total cpu time : 11.2 secs av.it.: 8.7
|
|
thresh= 3.305E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.862E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.5 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-06
|
|
|
|
iter # 2 total cpu time : 12.1 secs av.it.: 8.8
|
|
thresh= 1.788E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.775E-07
|
|
|
|
iter # 3 total cpu time : 12.5 secs av.it.: 8.5
|
|
thresh= 6.910E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-08
|
|
|
|
iter # 4 total cpu time : 13.0 secs av.it.: 8.6
|
|
thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.823E-10
|
|
|
|
iter # 5 total cpu time : 13.4 secs av.it.: 8.5
|
|
thresh= 2.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-12
|
|
|
|
iter # 6 total cpu time : 13.8 secs av.it.: 8.3
|
|
thresh= 1.493E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.610E-15
|
|
|
|
iter # 7 total cpu time : 14.2 secs av.it.: 8.3
|
|
thresh= 8.723E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-16
|
|
|
|
iter # 8 total cpu time : 14.6 secs av.it.: 8.5
|
|
thresh= 2.229E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.293E-17
|
|
|
|
iter # 9 total cpu time : 15.1 secs av.it.: 8.8
|
|
thresh= 6.552E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-17
|
|
|
|
iter # 10 total cpu time : 15.5 secs av.it.: 8.6
|
|
thresh= 3.268E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.651E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.9 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.477E-06
|
|
|
|
iter # 2 total cpu time : 16.3 secs av.it.: 9.1
|
|
thresh= 2.545E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.225E-06
|
|
|
|
iter # 3 total cpu time : 16.8 secs av.it.: 8.4
|
|
thresh= 2.495E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.876E-08
|
|
|
|
iter # 4 total cpu time : 17.2 secs av.it.: 8.6
|
|
thresh= 1.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.026E-10
|
|
|
|
iter # 5 total cpu time : 17.7 secs av.it.: 8.6
|
|
thresh= 2.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.465E-11
|
|
|
|
iter # 6 total cpu time : 18.1 secs av.it.: 8.4
|
|
thresh= 3.828E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-14
|
|
|
|
iter # 7 total cpu time : 18.5 secs av.it.: 8.7
|
|
thresh= 1.463E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.200E-15
|
|
|
|
iter # 8 total cpu time : 19.0 secs av.it.: 8.9
|
|
thresh= 5.657E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-15
|
|
|
|
iter # 9 total cpu time : 19.4 secs av.it.: 8.4
|
|
thresh= 4.438E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.098E-17
|
|
|
|
iter # 10 total cpu time : 19.9 secs av.it.: 8.8
|
|
thresh= 3.314E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-18
|
|
|
|
iter # 11 total cpu time : 20.3 secs av.it.: 8.8
|
|
thresh= 1.211E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-20
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.6 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-06
|
|
|
|
iter # 2 total cpu time : 20.8 secs av.it.: 8.1
|
|
thresh= 1.903E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-08
|
|
|
|
iter # 3 total cpu time : 21.0 secs av.it.: 7.8
|
|
thresh= 2.060E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-09
|
|
|
|
iter # 4 total cpu time : 21.2 secs av.it.: 6.5
|
|
thresh= 3.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.844E-13
|
|
|
|
iter # 5 total cpu time : 21.4 secs av.it.: 6.6
|
|
thresh= 9.922E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.631E-15
|
|
|
|
iter # 6 total cpu time : 21.6 secs av.it.: 6.2
|
|
thresh= 9.290E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.627E-17
|
|
|
|
iter # 7 total cpu time : 21.8 secs av.it.: 7.0
|
|
thresh= 8.141E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.0 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-06
|
|
|
|
iter # 2 total cpu time : 22.2 secs av.it.: 8.1
|
|
thresh= 1.339E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-08
|
|
|
|
iter # 3 total cpu time : 22.4 secs av.it.: 7.0
|
|
thresh= 1.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-09
|
|
|
|
iter # 4 total cpu time : 22.6 secs av.it.: 6.2
|
|
thresh= 3.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-12
|
|
|
|
iter # 5 total cpu time : 22.8 secs av.it.: 6.1
|
|
thresh= 1.787E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15
|
|
|
|
iter # 6 total cpu time : 23.0 secs av.it.: 6.8
|
|
thresh= 5.629E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-16
|
|
|
|
iter # 7 total cpu time : 23.2 secs av.it.: 6.9
|
|
thresh= 1.470E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 23.6 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-07
|
|
|
|
iter # 2 total cpu time : 24.0 secs av.it.: 8.8
|
|
thresh= 8.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.223E-09
|
|
|
|
iter # 3 total cpu time : 24.7 secs av.it.: 8.6
|
|
thresh= 7.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.981E-10
|
|
|
|
iter # 4 total cpu time : 25.1 secs av.it.: 7.3
|
|
thresh= 1.727E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.636E-13
|
|
|
|
iter # 5 total cpu time : 25.5 secs av.it.: 8.3
|
|
thresh= 5.134E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.411E-15
|
|
|
|
iter # 6 total cpu time : 25.9 secs av.it.: 7.8
|
|
thresh= 7.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-17
|
|
|
|
iter # 7 total cpu time : 26.3 secs av.it.: 8.1
|
|
thresh= 4.706E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-19
|
|
|
|
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) = 14.906571 [THz] = 497.229703 [cm-1]
|
|
freq ( 2) = 15.257136 [THz] = 508.923280 [cm-1]
|
|
freq ( 3) = 15.279082 [THz] = 509.655325 [cm-1]
|
|
freq ( 4) = 15.279082 [THz] = 509.655325 [cm-1]
|
|
freq ( 5) = 30.274803 [THz] = 1009.858720 [cm-1]
|
|
freq ( 6) = 30.274803 [THz] = 1009.858720 [cm-1]
|
|
freq ( 7) = 36.689639 [THz] = 1223.834634 [cm-1]
|
|
freq ( 8) = 36.740092 [THz] = 1225.517545 [cm-1]
|
|
freq ( 9) = 36.850791 [THz] = 1229.210068 [cm-1]
|
|
freq ( 10) = 36.850791 [THz] = 1229.210068 [cm-1]
|
|
freq ( 11) = 39.415836 [THz] = 1314.770769 [cm-1]
|
|
freq ( 12) = 39.415836 [THz] = 1314.770769 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 1) = 497.2 [cm-1] --> A''2
|
|
freq ( 2 - 2) = 508.9 [cm-1] --> A''1
|
|
freq ( 3 - 4) = 509.7 [cm-1] --> E''
|
|
freq ( 5 - 6) = 1009.9 [cm-1] --> E'
|
|
freq ( 7 - 7) = 1223.8 [cm-1] --> A'_1
|
|
freq ( 8 - 8) = 1225.5 [cm-1] --> A'_2
|
|
freq ( 9 - 10) = 1229.2 [cm-1] --> E'
|
|
freq ( 11 - 12) = 1314.8 [cm-1] --> E'
|
|
|
|
init_run : 0.03s CPU 0.05s WALL ( 1 calls)
|
|
electrons : 0.29s CPU 0.34s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.28s CPU 0.34s WALL ( 1 calls)
|
|
v_of_rho : 1.65s CPU 1.69s WALL ( 2 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
vdW_ffts : 0.93s CPU 1.07s WALL ( 220 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 860 calls)
|
|
cegterg : 0.24s CPU 0.28s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 8.26s CPU 9.68s WALL ( 11176 calls)
|
|
s_psi : 0.59s CPU 0.69s WALL ( 23202 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 210 calls)
|
|
cdiaghg : 0.04s CPU 0.04s WALL ( 230 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.46s CPU 0.55s WALL ( 11176 calls)
|
|
vloc_psi : 7.45s CPU 8.72s WALL ( 11176 calls)
|
|
add_vuspsi : 0.28s CPU 0.34s WALL ( 11176 calls)
|
|
|
|
General routines
|
|
calbec : 0.99s CPU 1.17s WALL ( 25042 calls)
|
|
fft : 1.34s CPU 1.56s WALL ( 12143 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 462 calls)
|
|
fftw : 8.58s CPU 10.06s WALL ( 185946 calls)
|
|
interpolate : 0.04s CPU 0.06s WALL ( 234 calls)
|
|
davcio : 0.08s CPU 0.24s WALL ( 5636 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.22s CPU 1.43s WALL ( 198551 calls)
|
|
fft_scatt_yz : 4.48s CPU 5.26s WALL ( 198551 calls)
|
|
|
|
PHONON : 21.11s CPU 26.36s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 0.18s CPU 0.20s WALL ( 1 calls)
|
|
|
|
phq_init : 0.18s CPU 0.20s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.01s 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 : 18.79s CPU 23.76s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 18.79s CPU 23.76s WALL ( 1 calls)
|
|
solve_linter : 18.74s CPU 23.52s 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 : 18.79s CPU 23.76s WALL ( 1 calls)
|
|
solve_linter : 18.74s CPU 23.52s WALL ( 8 calls)
|
|
|
|
solve_linter : 18.74s CPU 23.52s WALL ( 8 calls)
|
|
dvqpsi_us : 0.14s CPU 0.16s WALL ( 120 calls)
|
|
ortho : 0.13s CPU 0.15s WALL ( 1100 calls)
|
|
cgsolve : 9.96s CPU 11.67s WALL ( 1100 calls)
|
|
incdrhoscf : 1.06s CPU 1.25s WALL ( 1100 calls)
|
|
addusddens : 0.30s CPU 0.31s WALL ( 80 calls)
|
|
vpsifft : 0.87s CPU 1.02s WALL ( 980 calls)
|
|
dv_of_drho : 4.54s CPU 5.45s WALL ( 110 calls)
|
|
mix_pot : 0.15s CPU 0.81s WALL ( 72 calls)
|
|
psymdvscf : 0.97s CPU 0.99s WALL ( 72 calls)
|
|
newdq : 0.33s CPU 0.35s WALL ( 72 calls)
|
|
adddvscf : 0.04s CPU 0.05s WALL ( 980 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.14s CPU 0.16s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 120 calls)
|
|
|
|
cgsolve : 9.96s CPU 11.67s WALL ( 1100 calls)
|
|
ch_psi : 9.65s CPU 11.30s WALL ( 10926 calls)
|
|
|
|
ch_psi : 9.65s CPU 11.30s WALL ( 10926 calls)
|
|
h_psi : 8.26s CPU 9.68s WALL ( 11176 calls)
|
|
last : 1.19s CPU 1.39s WALL ( 10926 calls)
|
|
|
|
h_psi : 8.26s CPU 9.68s WALL ( 11176 calls)
|
|
add_vuspsi : 0.28s CPU 0.34s WALL ( 11176 calls)
|
|
|
|
incdrhoscf : 1.06s CPU 1.25s WALL ( 1100 calls)
|
|
addusdbec : 0.07s CPU 0.08s WALL ( 1220 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 0.99s CPU 1.17s WALL ( 25042 calls)
|
|
fft : 1.34s CPU 1.56s WALL ( 12143 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 462 calls)
|
|
fftw : 8.58s CPU 10.06s WALL ( 185946 calls)
|
|
davcio : 0.08s CPU 0.24s WALL ( 5636 calls)
|
|
write_rec : 0.08s CPU 1.26s WALL ( 80 calls)
|
|
|
|
|
|
PHONON : 21.11s CPU 26.36s WALL
|
|
|
|
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This run was terminated on: 16:13:55 20Sep2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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