mirror of https://gitlab.com/QEF/q-e.git
525 lines
20 KiB
Plaintext
525 lines
20 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:19: 2
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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 = RVV10 ( 1 4 13 4 3 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 = 0.0000000 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 = RVV10 ( 1 4 13 4 3 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 : 1.05s CPU 1.15s 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 : 1.5 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-04
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iter # 2 total cpu time : 1.9 secs av.it.: 7.0
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thresh= 1.462E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-04
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iter # 3 total cpu time : 2.3 secs av.it.: 6.3
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thresh= 1.733E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-08
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iter # 4 total cpu time : 2.7 secs av.it.: 7.0
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thresh= 1.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-10
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iter # 5 total cpu time : 3.1 secs av.it.: 6.2
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thresh= 1.486E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-11
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iter # 6 total cpu time : 3.5 secs av.it.: 6.7
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thresh= 3.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-14
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iter # 7 total cpu time : 3.9 secs av.it.: 7.3
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thresh= 1.542E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.006E-16
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iter # 8 total cpu time : 4.3 secs av.it.: 6.8
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thresh= 2.002E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-18
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iter # 9 total cpu time : 4.7 secs av.it.: 6.3
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thresh= 1.514E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.564E-20
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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 : 5.1 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-04
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iter # 2 total cpu time : 5.5 secs av.it.: 7.3
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thresh= 1.460E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-04
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iter # 3 total cpu time : 5.9 secs av.it.: 6.3
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thresh= 1.731E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E-08
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iter # 4 total cpu time : 6.3 secs av.it.: 7.0
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thresh= 1.559E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-10
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iter # 5 total cpu time : 6.7 secs av.it.: 6.3
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thresh= 1.518E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.155E-11
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iter # 6 total cpu time : 7.0 secs av.it.: 6.7
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thresh= 3.398E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-14
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iter # 7 total cpu time : 7.5 secs av.it.: 7.3
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thresh= 1.805E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.182E-16
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iter # 8 total cpu time : 7.9 secs av.it.: 7.0
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thresh= 2.045E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-18
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iter # 9 total cpu time : 8.3 secs av.it.: 6.8
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thresh= 1.196E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.364E-20
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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 : 9.0 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.560E-07
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iter # 2 total cpu time : 9.8 secs av.it.: 9.0
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thresh= 5.059E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.819E-09
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iter # 3 total cpu time : 10.6 secs av.it.: 8.2
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thresh= 5.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.701E-10
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iter # 4 total cpu time : 11.4 secs av.it.: 7.3
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thresh= 1.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-13
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iter # 5 total cpu time : 12.2 secs av.it.: 8.1
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thresh= 3.480E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.664E-15
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iter # 6 total cpu time : 13.0 secs av.it.: 7.9
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thresh= 8.163E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.419E-18
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iter # 7 total cpu time : 13.8 secs av.it.: 7.4
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thresh= 2.724E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.084E-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 : 14.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.601E-07
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iter # 2 total cpu time : 15.3 secs av.it.: 9.0
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thresh= 5.100E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.451E-09
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iter # 3 total cpu time : 16.2 secs av.it.: 8.3
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thresh= 4.951E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-10
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iter # 4 total cpu time : 16.9 secs av.it.: 7.2
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thresh= 1.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.810E-14
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iter # 5 total cpu time : 17.7 secs av.it.: 8.2
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thresh= 3.132E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.391E-15
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iter # 6 total cpu time : 18.5 secs av.it.: 7.7
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thresh= 7.343E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.813E-18
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iter # 7 total cpu time : 19.3 secs av.it.: 7.5
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thresh= 2.610E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-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 : 19.7 secs av.it.: 4.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-06
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iter # 2 total cpu time : 20.1 secs av.it.: 7.3
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thresh= 2.577E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.787E-07
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iter # 3 total cpu time : 20.5 secs av.it.: 7.3
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thresh= 6.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E-09
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iter # 4 total cpu time : 20.9 secs av.it.: 6.5
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thresh= 5.372E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-11
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iter # 5 total cpu time : 21.3 secs av.it.: 7.0
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thresh= 4.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.557E-13
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iter # 6 total cpu time : 21.6 secs av.it.: 5.7
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thresh= 6.751E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.650E-16
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iter # 7 total cpu time : 22.0 secs av.it.: 6.7
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thresh= 3.106E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.981E-17
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iter # 8 total cpu time : 22.4 secs av.it.: 6.5
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thresh= 5.459E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-19
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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 : 22.8 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.627E-06
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iter # 2 total cpu time : 23.2 secs av.it.: 7.3
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thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.888E-07
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iter # 3 total cpu time : 23.6 secs av.it.: 7.3
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thresh= 6.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-09
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iter # 4 total cpu time : 24.0 secs av.it.: 6.8
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thresh= 4.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.445E-11
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iter # 5 total cpu time : 24.4 secs av.it.: 6.8
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thresh= 3.801E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.133E-13
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iter # 6 total cpu time : 24.8 secs av.it.: 6.0
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thresh= 3.366E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-15
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iter # 7 total cpu time : 25.2 secs av.it.: 6.3
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thresh= 3.653E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.661E-17
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iter # 8 total cpu time : 25.6 secs av.it.: 6.3
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thresh= 4.075E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-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 : 26.3 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-07
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iter # 2 total cpu time : 27.1 secs av.it.: 9.0
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thresh= 5.058E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-09
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iter # 3 total cpu time : 27.9 secs av.it.: 8.5
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thresh= 5.016E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-10
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iter # 4 total cpu time : 28.7 secs av.it.: 7.2
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thresh= 1.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-13
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iter # 5 total cpu time : 29.5 secs av.it.: 8.2
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thresh= 3.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.634E-15
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iter # 6 total cpu time : 30.3 secs av.it.: 7.8
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thresh= 7.506E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.657E-18
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iter # 7 total cpu time : 31.1 secs av.it.: 7.6
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thresh= 2.580E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.432E-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 : 31.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.588E-07
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iter # 2 total cpu time : 32.6 secs av.it.: 9.0
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thresh= 5.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.727E-09
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iter # 3 total cpu time : 33.4 secs av.it.: 8.3
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thresh= 5.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.666E-10
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iter # 4 total cpu time : 34.2 secs av.it.: 7.1
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thresh= 1.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-13
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iter # 5 total cpu time : 35.0 secs av.it.: 8.2
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thresh= 3.283E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.902E-15
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iter # 6 total cpu time : 35.9 secs av.it.: 7.9
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thresh= 7.682E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.075E-18
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iter # 7 total cpu time : 36.7 secs av.it.: 7.3
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thresh= 2.660E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.569E-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) = -5.577748 [THz] = -186.053631 [cm-1]
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freq ( 2) = 1.837756 [THz] = 61.300931 [cm-1]
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freq ( 3) = 3.918564 [THz] = 130.709230 [cm-1]
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freq ( 4) = 3.918564 [THz] = 130.709230 [cm-1]
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freq ( 5) = 4.315486 [THz] = 143.949106 [cm-1]
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freq ( 6) = 4.315486 [THz] = 143.949106 [cm-1]
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freq ( 7) = 25.192076 [THz] = 840.317189 [cm-1]
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freq ( 8) = 25.442550 [THz] = 848.672124 [cm-1]
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freq ( 9) = 47.201736 [THz] = 1574.480443 [cm-1]
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freq ( 10) = 47.201736 [THz] = 1574.480443 [cm-1]
|
|
freq ( 11) = 47.675115 [THz] = 1590.270668 [cm-1]
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freq ( 12) = 47.675115 [THz] = 1590.270668 [cm-1]
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|
**************************************************************************
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Mode symmetry, D_6h(6/mmm) point group:
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|
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|
freq ( 1 - 1) = -186.1 [cm-1] --> A_2u I
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freq ( 2 - 2) = 61.3 [cm-1] --> B_1g
|
|
freq ( 3 - 4) = 130.7 [cm-1] --> E_1u I
|
|
freq ( 5 - 6) = 143.9 [cm-1] --> E_2g R
|
|
freq ( 7 - 7) = 840.3 [cm-1] --> B_1g
|
|
freq ( 8 - 8) = 848.7 [cm-1] --> A_2u I
|
|
freq ( 9 - 10) = 1574.5 [cm-1] --> E_2g R
|
|
freq ( 11 - 12) = 1590.3 [cm-1] --> E_1u I
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|
|
|
PHONON : 33.20s CPU 36.72s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
phq_init : 0.42s CPU 0.45s WALL ( 1 calls)
|
|
|
|
phq_init : 0.42s CPU 0.45s WALL ( 1 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dvanqq : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
drho : 0.20s CPU 0.22s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
phqscf : 32.14s CPU 35.56s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 32.14s CPU 35.56s WALL ( 1 calls)
|
|
solve_linter : 32.04s CPU 35.45s WALL ( 8 calls)
|
|
drhodv : 0.08s CPU 0.09s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 32.14s CPU 35.56s WALL ( 1 calls)
|
|
solve_linter : 32.04s CPU 35.45s WALL ( 8 calls)
|
|
|
|
solve_linter : 32.04s CPU 35.45s WALL ( 8 calls)
|
|
dvqpsi_us : 0.21s CPU 0.23s WALL ( 72 calls)
|
|
ortho : 0.20s CPU 0.25s WALL ( 540 calls)
|
|
cgsolve : 11.58s CPU 13.43s WALL ( 540 calls)
|
|
incdrhoscf : 1.01s CPU 1.22s WALL ( 540 calls)
|
|
addusddens : 0.56s CPU 0.59s WALL ( 70 calls)
|
|
vpsifft : 1.02s CPU 1.05s WALL ( 468 calls)
|
|
dv_of_drho : 13.83s CPU 14.78s WALL ( 90 calls)
|
|
mix_pot : 0.05s CPU 0.08s WALL ( 62 calls)
|
|
psymdvscf : 2.81s CPU 2.86s WALL ( 62 calls)
|
|
newdq : 0.57s CPU 0.67s WALL ( 62 calls)
|
|
adddvscf : 0.06s CPU 0.08s WALL ( 468 calls)
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.21s CPU 0.23s WALL ( 72 calls)
|
|
dvqpsi_us_on : 0.06s CPU 0.06s WALL ( 72 calls)
|
|
|
|
cgsolve : 11.58s CPU 13.43s WALL ( 540 calls)
|
|
ch_psi : 11.30s CPU 13.02s WALL ( 4974 calls)
|
|
|
|
ch_psi : 11.30s CPU 13.02s WALL ( 4974 calls)
|
|
h_psi : 8.74s CPU 10.17s WALL ( 4974 calls)
|
|
last : 2.03s CPU 2.20s WALL ( 4974 calls)
|
|
|
|
h_psi : 8.74s CPU 10.17s WALL ( 4974 calls)
|
|
add_vuspsi : 0.55s CPU 0.60s WALL ( 4974 calls)
|
|
|
|
incdrhoscf : 1.01s CPU 1.22s WALL ( 540 calls)
|
|
addusdbec : 0.11s CPU 0.12s WALL ( 612 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 1.71s CPU 1.98s WALL ( 11448 calls)
|
|
fft : 1.39s CPU 2.04s WALL ( 9901 calls)
|
|
ffts : 0.06s CPU 0.06s WALL ( 373 calls)
|
|
fftw : 8.86s CPU 10.36s WALL ( 83682 calls)
|
|
davcio : 0.04s CPU 0.08s WALL ( 2680 calls)
|
|
write_rec : 0.11s CPU 0.12s WALL ( 70 calls)
|
|
|
|
|
|
PHONON : 33.20s CPU 36.72s WALL
|
|
|
|
|
|
This run was terminated on: 17:19:39 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|