mirror of https://gitlab.com/QEF/q-e.git
544 lines
22 KiB
Plaintext
544 lines
22 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:17:27
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/graphite.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 65 46 15 2276 1235 259
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Max 67 47 16 2279 1237 264
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Sum 265 187 61 9111 4943 1045
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Calculation of q = 0.0000000 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 = VDW-DF2 ( 1 4 13 0 2 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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PHONON : 0.99s CPU 1.12s 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 : 1.4 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.156E-04
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iter # 2 total cpu time : 1.8 secs av.it.: 7.0
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thresh= 1.468E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.008E-04
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iter # 3 total cpu time : 2.1 secs av.it.: 6.3
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thresh= 1.734E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.720E-08
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iter # 4 total cpu time : 2.5 secs av.it.: 6.8
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thresh= 2.173E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.776E-10
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iter # 5 total cpu time : 2.8 secs av.it.: 6.3
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thresh= 2.185E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-11
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iter # 6 total cpu time : 3.1 secs av.it.: 6.5
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thresh= 4.754E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-13
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iter # 7 total cpu time : 3.5 secs av.it.: 6.3
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thresh= 4.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.383E-16
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iter # 8 total cpu time : 3.8 secs av.it.: 6.7
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thresh= 2.094E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-17
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iter # 9 total cpu time : 4.1 secs av.it.: 6.2
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thresh= 3.603E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-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 : 4.5 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-04
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iter # 2 total cpu time : 4.8 secs av.it.: 7.2
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thresh= 1.466E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-04
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iter # 3 total cpu time : 5.1 secs av.it.: 6.3
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thresh= 1.733E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.731E-08
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iter # 4 total cpu time : 5.4 secs av.it.: 6.7
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thresh= 2.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.069E-10
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iter # 5 total cpu time : 5.8 secs av.it.: 6.5
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thresh= 2.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.453E-11
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iter # 6 total cpu time : 6.1 secs av.it.: 6.5
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thresh= 4.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-13
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iter # 7 total cpu time : 6.4 secs av.it.: 6.2
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thresh= 4.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.872E-16
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iter # 8 total cpu time : 6.8 secs av.it.: 6.5
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thresh= 2.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-17
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iter # 9 total cpu time : 7.1 secs av.it.: 6.3
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thresh= 3.451E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.823E-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 : 7.7 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-07
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iter # 2 total cpu time : 8.5 secs av.it.: 8.9
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thresh= 5.693E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-08
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iter # 3 total cpu time : 9.1 secs av.it.: 7.8
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thresh= 1.068E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.821E-10
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iter # 4 total cpu time : 9.8 secs av.it.: 7.3
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thresh= 2.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.465E-12
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iter # 5 total cpu time : 10.5 secs av.it.: 7.8
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thresh= 1.210E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-14
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iter # 6 total cpu time : 11.1 secs av.it.: 7.8
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thresh= 2.078E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-16
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iter # 7 total cpu time : 11.8 secs av.it.: 7.2
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thresh= 1.463E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-17
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iter # 8 total cpu time : 12.4 secs av.it.: 7.3
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thresh= 4.397E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.579E-20
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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 : 13.0 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.708E-07
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iter # 2 total cpu time : 13.7 secs av.it.: 9.0
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thresh= 5.204E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.316E-09
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iter # 3 total cpu time : 14.4 secs av.it.: 8.2
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thresh= 7.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-10
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iter # 4 total cpu time : 15.0 secs av.it.: 7.4
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thresh= 1.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.550E-13
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iter # 5 total cpu time : 15.7 secs av.it.: 7.8
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thresh= 9.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-14
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iter # 6 total cpu time : 16.4 secs av.it.: 7.8
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thresh= 1.675E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-16
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iter # 7 total cpu time : 17.0 secs av.it.: 7.3
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thresh= 1.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-17
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iter # 8 total cpu time : 17.7 secs av.it.: 7.4
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thresh= 3.677E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-20
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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 : 18.0 secs av.it.: 4.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-06
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iter # 2 total cpu time : 18.3 secs av.it.: 7.3
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thresh= 2.731E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.723E-07
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iter # 3 total cpu time : 18.7 secs av.it.: 7.3
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thresh= 6.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.809E-09
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iter # 4 total cpu time : 19.0 secs av.it.: 6.7
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thresh= 9.904E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.718E-11
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iter # 5 total cpu time : 19.3 secs av.it.: 7.0
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thresh= 7.562E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-12
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iter # 6 total cpu time : 19.6 secs av.it.: 6.3
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thresh= 1.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-15
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iter # 7 total cpu time : 20.0 secs av.it.: 6.5
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thresh= 6.267E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.330E-16
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iter # 8 total cpu time : 20.3 secs av.it.: 6.8
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thresh= 1.825E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-18
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iter # 9 total cpu time : 20.6 secs av.it.: 6.5
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thresh= 1.060E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.625E-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 : 20.9 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.384E-06
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iter # 2 total cpu time : 21.3 secs av.it.: 7.3
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thresh= 2.717E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.723E-07
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iter # 3 total cpu time : 21.6 secs av.it.: 7.3
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thresh= 6.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.087E-09
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iter # 4 total cpu time : 21.9 secs av.it.: 6.5
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thresh= 7.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.868E-11
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iter # 5 total cpu time : 22.3 secs av.it.: 7.2
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thresh= 5.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.182E-12
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iter # 6 total cpu time : 22.6 secs av.it.: 5.3
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thresh= 1.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.758E-15
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iter # 7 total cpu time : 22.9 secs av.it.: 5.8
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thresh= 6.131E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-16
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iter # 8 total cpu time : 23.2 secs av.it.: 6.5
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thresh= 1.648E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.634E-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 : 23.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-07
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iter # 2 total cpu time : 24.5 secs av.it.: 9.0
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thresh= 5.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.770E-09
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iter # 3 total cpu time : 25.2 secs av.it.: 8.2
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thresh= 7.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.375E-10
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iter # 4 total cpu time : 25.8 secs av.it.: 7.5
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thresh= 1.837E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.802E-13
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iter # 5 total cpu time : 26.5 secs av.it.: 7.7
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thresh= 9.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.416E-14
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iter # 6 total cpu time : 27.1 secs av.it.: 7.6
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thresh= 1.848E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-16
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iter # 7 total cpu time : 27.8 secs av.it.: 7.2
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thresh= 1.214E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-17
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iter # 8 total cpu time : 28.4 secs av.it.: 7.2
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thresh= 3.829E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E-20
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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 : 29.0 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-07
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iter # 2 total cpu time : 29.9 secs av.it.: 9.0
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thresh= 5.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-08
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iter # 3 total cpu time : 30.6 secs av.it.: 7.9
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thresh= 1.032E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.502E-10
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iter # 4 total cpu time : 31.3 secs av.it.: 7.2
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thresh= 2.346E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.674E-13
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iter # 5 total cpu time : 32.0 secs av.it.: 8.1
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thresh= 9.314E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.320E-14
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iter # 6 total cpu time : 32.6 secs av.it.: 7.9
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thresh= 1.822E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-16
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iter # 7 total cpu time : 33.3 secs av.it.: 7.2
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thresh= 1.420E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-17
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iter # 8 total cpu time : 33.9 secs av.it.: 7.4
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thresh= 4.156E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.838E-20
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End of self-consistent calculation
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|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -9.639314 [THz] = -321.532910 [cm-1]
|
|
freq ( 2) = -9.395641 [THz] = -313.404841 [cm-1]
|
|
freq ( 3) = -9.395641 [THz] = -313.404841 [cm-1]
|
|
freq ( 4) = -9.206170 [THz] = -307.084769 [cm-1]
|
|
freq ( 5) = -9.206170 [THz] = -307.084769 [cm-1]
|
|
freq ( 6) = -7.304758 [THz] = -243.660495 [cm-1]
|
|
freq ( 7) = 24.238183 [THz] = 808.498743 [cm-1]
|
|
freq ( 8) = 24.495983 [THz] = 817.098056 [cm-1]
|
|
freq ( 9) = 45.566663 [THz] = 1519.940263 [cm-1]
|
|
freq ( 10) = 45.566663 [THz] = 1519.940263 [cm-1]
|
|
freq ( 11) = 46.059841 [THz] = 1536.390921 [cm-1]
|
|
freq ( 12) = 46.059841 [THz] = 1536.390921 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_6h(6/mmm) point group:
|
|
|
|
freq ( 1 - 1) = -321.5 [cm-1] --> A_2u I
|
|
freq ( 2 - 3) = -313.4 [cm-1] --> E_1u I
|
|
freq ( 4 - 5) = -307.1 [cm-1] --> E_2g R
|
|
freq ( 6 - 6) = -243.7 [cm-1] --> B_1g
|
|
freq ( 7 - 7) = 808.5 [cm-1] --> B_1g
|
|
freq ( 8 - 8) = 817.1 [cm-1] --> A_2u I
|
|
freq ( 9 - 10) = 1519.9 [cm-1] --> E_2g R
|
|
freq ( 11 - 12) = 1536.4 [cm-1] --> E_1u I
|
|
|
|
PHONON : 29.40s CPU 33.97s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
phq_init : 0.41s CPU 0.46s WALL ( 1 calls)
|
|
|
|
phq_init : 0.41s CPU 0.46s WALL ( 1 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.03s CPU 0.05s WALL ( 1 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dvanqq : 0.12s CPU 0.13s WALL ( 1 calls)
|
|
drho : 0.20s CPU 0.23s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
phqscf : 28.40s CPU 32.84s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 28.40s CPU 32.84s WALL ( 1 calls)
|
|
solve_linter : 28.30s CPU 32.73s WALL ( 8 calls)
|
|
drhodv : 0.08s CPU 0.09s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 28.40s CPU 32.84s WALL ( 1 calls)
|
|
solve_linter : 28.30s CPU 32.73s WALL ( 8 calls)
|
|
|
|
solve_linter : 28.30s CPU 32.73s WALL ( 8 calls)
|
|
dvqpsi_us : 0.19s CPU 0.23s WALL ( 72 calls)
|
|
ortho : 0.22s CPU 0.29s WALL ( 594 calls)
|
|
cgsolve : 12.78s CPU 15.03s WALL ( 594 calls)
|
|
incdrhoscf : 1.22s CPU 1.40s WALL ( 594 calls)
|
|
addusddens : 0.60s CPU 0.68s WALL ( 75 calls)
|
|
vpsifft : 1.03s CPU 1.18s WALL ( 522 calls)
|
|
dv_of_drho : 8.21s CPU 9.46s WALL ( 99 calls)
|
|
mix_pot : 0.05s CPU 0.09s WALL ( 67 calls)
|
|
psymdvscf : 3.06s CPU 3.30s WALL ( 67 calls)
|
|
newdq : 0.63s CPU 0.74s WALL ( 67 calls)
|
|
adddvscf : 0.10s CPU 0.09s WALL ( 522 calls)
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.19s CPU 0.23s WALL ( 72 calls)
|
|
dvqpsi_us_on : 0.07s CPU 0.06s WALL ( 72 calls)
|
|
|
|
cgsolve : 12.78s CPU 15.03s WALL ( 594 calls)
|
|
ch_psi : 12.39s CPU 14.53s WALL ( 5433 calls)
|
|
|
|
ch_psi : 12.39s CPU 14.53s WALL ( 5433 calls)
|
|
h_psi : 9.64s CPU 11.43s WALL ( 5433 calls)
|
|
last : 2.19s CPU 2.37s WALL ( 5433 calls)
|
|
|
|
h_psi : 9.64s CPU 11.43s WALL ( 5433 calls)
|
|
add_vuspsi : 0.65s CPU 0.67s WALL ( 5433 calls)
|
|
|
|
incdrhoscf : 1.22s CPU 1.40s WALL ( 594 calls)
|
|
addusdbec : 0.12s CPU 0.14s WALL ( 666 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 1.82s CPU 2.22s WALL ( 12474 calls)
|
|
fft : 1.65s CPU 2.58s WALL ( 10882 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 391 calls)
|
|
fftw : 9.93s CPU 11.63s WALL ( 91230 calls)
|
|
davcio : 0.05s CPU 0.09s WALL ( 2941 calls)
|
|
write_rec : 0.12s CPU 0.14s WALL ( 75 calls)
|
|
|
|
|
|
PHONON : 29.40s CPU 33.97s WALL
|
|
|
|
|
|
This run was terminated on: 17:18: 1 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|