mirror of https://gitlab.com/QEF/q-e.git
515 lines
20 KiB
Plaintext
515 lines
20 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:14:44
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/graphite.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 65 46 15 2276 1235 259
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Max 67 47 16 2279 1237 264
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Sum 265 187 61 9111 4943 1045
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of graphite
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6463 a.u.
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unit-cell volume = 224.3370 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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kinetic-energy cut-off = 30.0000 Ry
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charge density cut-off = 180.0000 Ry
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convergence threshold = 1.0E-18
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 2.5825 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 -0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 -0.0000 0.3872 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0107 tau( 2) = ( -0.00000 0.57735 0.00000 )
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3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 )
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4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 98.4301 ( 2279 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= 6
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
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k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
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k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
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k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
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k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
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k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
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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_6h(6/mmm) 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 -B_1g To be done
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Representation 2 1 modes -B_1g To be done
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Representation 3 2 modes -E_2g To be done
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Representation 4 2 modes -E_2g To be done
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Representation 5 1 modes -A_2u To be done
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Representation 6 1 modes -A_2u To be done
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Representation 7 2 modes -E_1u To be done
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Representation 8 2 modes -E_1u To be done
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Alpha used in Ewald sum = 1.8000
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-------------------------------------
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Parameters for Dispersion Correction:
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-------------------------------------
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atom VdW radius C_6
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C 2.744 60.710
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PHONON : 0.55s CPU 0.59s 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 : 0.8 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-04
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iter # 2 total cpu time : 1.0 secs av.it.: 7.0
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thresh= 1.413E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-04
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iter # 3 total cpu time : 1.2 secs av.it.: 6.3
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thresh= 1.616E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-09
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iter # 4 total cpu time : 1.4 secs av.it.: 7.3
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thresh= 5.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-10
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iter # 5 total cpu time : 1.6 secs av.it.: 6.5
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thresh= 1.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.005E-12
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iter # 6 total cpu time : 1.8 secs av.it.: 6.5
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thresh= 2.237E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-13
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iter # 7 total cpu time : 2.0 secs av.it.: 6.5
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thresh= 3.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-15
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iter # 8 total cpu time : 2.2 secs av.it.: 6.7
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thresh= 5.248E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-17
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iter # 9 total cpu time : 2.4 secs av.it.: 6.5
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thresh= 4.760E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.061E-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 : 2.6 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-04
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iter # 2 total cpu time : 2.8 secs av.it.: 7.2
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thresh= 1.411E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-04
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iter # 3 total cpu time : 3.0 secs av.it.: 6.3
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thresh= 1.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.862E-09
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iter # 4 total cpu time : 3.2 secs av.it.: 7.3
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thresh= 6.214E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-10
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iter # 5 total cpu time : 3.4 secs av.it.: 6.5
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thresh= 1.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.644E-12
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iter # 6 total cpu time : 3.7 secs av.it.: 6.7
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thresh= 2.376E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
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iter # 7 total cpu time : 3.9 secs av.it.: 6.7
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thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.011E-15
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iter # 8 total cpu time : 4.1 secs av.it.: 6.7
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thresh= 5.487E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-17
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iter # 9 total cpu time : 4.3 secs av.it.: 6.5
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thresh= 3.813E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.658E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 modes # 3 4
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Self-consistent Calculation
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iter # 1 total cpu time : 4.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.496E-07
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iter # 2 total cpu time : 5.4 secs av.it.: 9.0
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thresh= 4.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.843E-09
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iter # 3 total cpu time : 5.9 secs av.it.: 8.3
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thresh= 4.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-10
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iter # 4 total cpu time : 6.5 secs av.it.: 7.2
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thresh= 1.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.903E-14
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iter # 5 total cpu time : 7.0 secs av.it.: 8.2
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thresh= 2.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.188E-15
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iter # 6 total cpu time : 7.6 secs av.it.: 8.1
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thresh= 5.647E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.245E-18
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iter # 7 total cpu time : 8.0 secs av.it.: 7.8
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thresh= 2.499E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.348E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 modes # 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 8.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-07
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iter # 2 total cpu time : 9.1 secs av.it.: 9.0
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thresh= 5.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-09
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iter # 3 total cpu time : 9.7 secs av.it.: 8.2
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thresh= 4.832E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-10
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iter # 4 total cpu time : 10.2 secs av.it.: 7.2
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thresh= 1.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.370E-14
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iter # 5 total cpu time : 10.7 secs av.it.: 8.3
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thresh= 2.091E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-15
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iter # 6 total cpu time : 11.4 secs av.it.: 8.1
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thresh= 4.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.000E-18
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iter # 7 total cpu time : 11.8 secs av.it.: 7.7
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thresh= 2.236E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.226E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 mode # 7
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Self-consistent Calculation
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iter # 1 total cpu time : 12.0 secs av.it.: 4.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.198E-06
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iter # 2 total cpu time : 12.2 secs av.it.: 7.3
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thresh= 2.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.774E-07
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iter # 3 total cpu time : 12.5 secs av.it.: 7.3
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thresh= 6.143E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-09
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iter # 4 total cpu time : 12.7 secs av.it.: 7.0
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thresh= 3.216E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-11
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iter # 5 total cpu time : 12.9 secs av.it.: 6.8
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thresh= 3.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.611E-14
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iter # 6 total cpu time : 13.1 secs av.it.: 6.3
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thresh= 2.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-15
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iter # 7 total cpu time : 13.3 secs av.it.: 6.3
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thresh= 3.593E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.794E-18
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iter # 8 total cpu time : 13.5 secs av.it.: 6.3
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thresh= 2.607E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.082E-20
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 6 mode # 8
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Self-consistent Calculation
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iter # 1 total cpu time : 13.7 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-06
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iter # 2 total cpu time : 13.9 secs av.it.: 7.3
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thresh= 2.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.846E-07
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iter # 3 total cpu time : 14.2 secs av.it.: 7.3
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thresh= 6.202E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.794E-10
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iter # 4 total cpu time : 14.4 secs av.it.: 7.0
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thresh= 3.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-11
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iter # 5 total cpu time : 14.6 secs av.it.: 6.7
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thresh= 3.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.419E-14
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iter # 6 total cpu time : 14.8 secs av.it.: 6.5
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thresh= 2.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-15
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iter # 7 total cpu time : 15.0 secs av.it.: 6.5
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thresh= 3.694E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.606E-18
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iter # 8 total cpu time : 15.2 secs av.it.: 6.5
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thresh= 3.099E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.074E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 7 modes # 9 10
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Self-consistent Calculation
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iter # 1 total cpu time : 15.6 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-07
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iter # 2 total cpu time : 16.1 secs av.it.: 9.0
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thresh= 5.078E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-09
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iter # 3 total cpu time : 16.6 secs av.it.: 8.2
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thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-10
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iter # 4 total cpu time : 17.1 secs av.it.: 7.1
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thresh= 1.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.873E-14
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iter # 5 total cpu time : 17.5 secs av.it.: 8.2
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thresh= 2.423E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-15
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iter # 6 total cpu time : 18.0 secs av.it.: 8.1
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thresh= 5.828E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.071E-18
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iter # 7 total cpu time : 18.4 secs av.it.: 7.7
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thresh= 2.659E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.080E-19
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 8 modes # 11 12
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Self-consistent Calculation
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iter # 1 total cpu time : 18.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.550E-07
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iter # 2 total cpu time : 19.3 secs av.it.: 9.0
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thresh= 5.050E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-09
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iter # 3 total cpu time : 19.8 secs av.it.: 8.4
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thresh= 4.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-10
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iter # 4 total cpu time : 20.2 secs av.it.: 7.1
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thresh= 1.044E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.435E-14
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iter # 5 total cpu time : 20.7 secs av.it.: 8.3
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thresh= 2.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-15
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iter # 6 total cpu time : 21.1 secs av.it.: 7.9
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thresh= 4.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.396E-18
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iter # 7 total cpu time : 21.6 secs av.it.: 7.6
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thresh= 2.097E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.742E-19
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.734921 [THz] = 124.583556 [cm-1]
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freq ( 2) = 3.734921 [THz] = 124.583556 [cm-1]
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freq ( 3) = 4.118123 [THz] = 137.365796 [cm-1]
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freq ( 4) = 4.118123 [THz] = 137.365796 [cm-1]
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freq ( 5) = 4.800766 [THz] = 160.136309 [cm-1]
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freq ( 6) = 7.051912 [THz] = 235.226476 [cm-1]
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freq ( 7) = 26.414950 [THz] = 881.107891 [cm-1]
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freq ( 8) = 26.655391 [THz] = 889.128130 [cm-1]
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freq ( 9) = 47.221067 [THz] = 1575.125259 [cm-1]
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freq ( 10) = 47.221067 [THz] = 1575.125259 [cm-1]
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freq ( 11) = 47.671619 [THz] = 1590.154054 [cm-1]
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freq ( 12) = 47.671619 [THz] = 1590.154054 [cm-1]
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**************************************************************************
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Mode symmetry, D_6h(6/mmm) point group:
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freq ( 1 - 2) = 124.6 [cm-1] --> E_1u I
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freq ( 3 - 4) = 137.4 [cm-1] --> E_2g R
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freq ( 5 - 5) = 160.1 [cm-1] --> A_2u I
|
|
freq ( 6 - 6) = 235.2 [cm-1] --> B_1g
|
|
freq ( 7 - 7) = 881.1 [cm-1] --> B_1g
|
|
freq ( 8 - 8) = 889.1 [cm-1] --> A_2u I
|
|
freq ( 9 - 10) = 1575.1 [cm-1] --> E_2g R
|
|
freq ( 11 - 12) = 1590.2 [cm-1] --> E_1u I
|
|
|
|
PHONON : 17.92s CPU 21.58s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
phq_init : 0.37s CPU 0.39s WALL ( 1 calls)
|
|
|
|
phq_init : 0.37s CPU 0.39s WALL ( 1 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dvanqq : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
drho : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
phqscf : 17.37s CPU 20.99s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 17.37s CPU 20.99s WALL ( 1 calls)
|
|
solve_linter : 17.27s CPU 20.86s WALL ( 8 calls)
|
|
drhodv : 0.07s CPU 0.09s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 17.37s CPU 20.99s WALL ( 1 calls)
|
|
solve_linter : 17.27s CPU 20.86s WALL ( 8 calls)
|
|
|
|
solve_linter : 17.27s CPU 20.86s WALL ( 8 calls)
|
|
dvqpsi_us : 0.22s CPU 0.22s WALL ( 72 calls)
|
|
ortho : 0.23s CPU 0.26s WALL ( 540 calls)
|
|
cgsolve : 10.92s CPU 13.43s WALL ( 540 calls)
|
|
incdrhoscf : 1.06s CPU 1.26s WALL ( 540 calls)
|
|
addusddens : 0.48s CPU 0.56s WALL ( 70 calls)
|
|
vpsifft : 0.74s CPU 1.01s WALL ( 468 calls)
|
|
dv_of_drho : 0.23s CPU 0.45s WALL ( 90 calls)
|
|
mix_pot : 0.05s CPU 0.07s WALL ( 62 calls)
|
|
psymdvscf : 2.55s CPU 2.65s WALL ( 62 calls)
|
|
newdq : 0.57s CPU 0.66s WALL ( 62 calls)
|
|
adddvscf : 0.05s CPU 0.07s WALL ( 468 calls)
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.22s CPU 0.22s WALL ( 72 calls)
|
|
dvqpsi_us_on : 0.06s CPU 0.06s WALL ( 72 calls)
|
|
|
|
cgsolve : 10.92s CPU 13.43s WALL ( 540 calls)
|
|
ch_psi : 10.52s CPU 12.92s WALL ( 5031 calls)
|
|
|
|
ch_psi : 10.52s CPU 12.92s WALL ( 5031 calls)
|
|
h_psi : 8.26s CPU 10.13s WALL ( 5031 calls)
|
|
last : 1.70s CPU 2.18s WALL ( 5031 calls)
|
|
|
|
h_psi : 8.26s CPU 10.13s WALL ( 5031 calls)
|
|
add_vuspsi : 0.44s CPU 0.55s WALL ( 5031 calls)
|
|
|
|
incdrhoscf : 1.06s CPU 1.26s WALL ( 540 calls)
|
|
addusdbec : 0.13s CPU 0.15s WALL ( 612 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 1.54s CPU 2.03s WALL ( 11562 calls)
|
|
fft : 0.30s CPU 0.57s WALL ( 1391 calls)
|
|
ffts : 0.04s CPU 0.06s WALL ( 373 calls)
|
|
fftw : 8.41s CPU 10.36s WALL ( 84202 calls)
|
|
davcio : 0.07s CPU 0.08s WALL ( 2680 calls)
|
|
write_rec : 0.11s CPU 0.14s WALL ( 70 calls)
|
|
|
|
|
|
PHONON : 17.92s CPU 21.59s WALL
|
|
|
|
|
|
This run was terminated on: 17:15: 5 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|