mirror of https://gitlab.com/QEF/q-e.git
668 lines
27 KiB
Plaintext
668 lines
27 KiB
Plaintext
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Program PHONON v.6.3 starts on 23Nov2018 at 14:51:10
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Reading data from directory:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/LiCoO2.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBESOL ( 1 4 10 8 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 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P 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 153 75 25 2625 930 181
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Max 154 76 26 2626 931 182
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Sum 1225 607 203 21003 7445 1455
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Check: negative core charge= -0.000058
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Phonon calculation with DFPT+U; please cite
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A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
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in publications or presentations arising from this work.
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of LiCoO2 at Gamma
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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kinetic-energy cut-off = 40.0000 Ry
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charge density cut-off = 320.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
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Hubbard parameters:
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U ( 1) = 3.00000000
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celldm(1)= 9.37050 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.83874 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) = ( 0.2840 -0.1639 0.9447 )
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a(2) = ( 0.0000 0.3279 0.9447 )
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a(3) = ( -0.2840 -0.1639 0.9447 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.7608 -1.0166 0.3528 )
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b(2) = ( 0.0000 2.0333 0.3528 )
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b(3) = ( -1.7608 -1.0166 0.3528 )
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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 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 O 15.9990 tau( 2) = ( 0.00000 -0.00000 0.73827 )
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3 O 15.9990 tau( 3) = ( 0.00000 -0.00000 2.09589 )
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4 Li 6.9400 tau( 4) = ( 0.00000 -0.00000 1.41708 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 711.7308 ( 2626 G-vectors) FFT grid: ( 54, 54, 54)
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G cutoff = 355.8654 ( 931 G-vectors) smooth grid: ( 40, 40, 40)
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number of k points= 13
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.1875000
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k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
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k( 4) = ( -0.4402118 0.2541564 0.1764194), wk = 0.1875000
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k( 5) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.3750000
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k( 6) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
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k( 7) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
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k( 8) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0625000
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k( 9) = ( 1.3206354 0.7624692 0.0000000), wk = 0.1875000
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k( 10) = ( 0.8804236 0.5083128 0.0882097), wk = 0.1875000
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k( 11) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.1875000
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k( 12) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
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k( 13) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
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PseudoPot. # 1 for Co read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: be6bd9f12902551d80f7748aded6479c
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: bd3a94f595980770d88934e89ba8e519
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 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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PseudoPot. # 3 for Li read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 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_3d (-3m) point group:
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 8 irreducible representations
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Representation 1 1 modes -A_1g L_1 To be done
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Representation 2 2 modes -E_g L_3 To be done
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Representation 3 1 modes -A_2u L_2' To be done
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Representation 4 1 modes -A_2u L_2' To be done
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Representation 5 1 modes -A_2u L_2' To be done
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Representation 6 2 modes -E_u L_3' To be done
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Representation 7 2 modes -E_u L_3' To be done
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Representation 8 2 modes -E_u L_3' To be done
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Atomic wfc used for the DFT+U projector are NOT orthogonalized
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Calculating the dnsbare matrix...
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Calculating the dnsorth_cart matrix...
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Alpha used in Ewald sum = 2.8000
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Calculating the d2ns_bare matrix. It might take a while!
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k point # 1 out of 13
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k point # 2 out of 13
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k point # 3 out of 13
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k point # 4 out of 13
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k point # 5 out of 13
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k point # 6 out of 13
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k point # 7 out of 13
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k point # 8 out of 13
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k point # 9 out of 13
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k point # 10 out of 13
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k point # 11 out of 13
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k point # 12 out of 13
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k point # 13 out of 13
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PHONON : 22.04s CPU 22.37s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 30.9 secs av.it.: 11.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-06
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iter # 2 total cpu time : 34.7 secs av.it.: 20.2
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thresh= 1.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-06
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iter # 3 total cpu time : 38.2 secs av.it.: 17.5
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thresh= 3.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.749E-08
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iter # 4 total cpu time : 41.9 secs av.it.: 18.9
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thresh= 2.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-10
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iter # 5 total cpu time : 45.8 secs av.it.: 19.7
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thresh= 2.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12
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iter # 6 total cpu time : 49.7 secs av.it.: 20.2
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thresh= 1.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.638E-14
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iter # 7 total cpu time : 53.6 secs av.it.: 20.4
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thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.974E-16
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 7.169290506 0.000000000 0.000000000 )
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( 0.000000000 7.169290506 0.000000000 )
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( 0.000000000 0.000000000 3.999521670 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Co
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Ex ( 2.29831 0.00000 -0.00000 )
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Ey ( 0.00000 2.29831 -0.00000 )
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Ez ( -0.00000 -0.00000 0.33426 )
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atom 2 O
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Ex ( -2.03488 0.00000 0.00000 )
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Ey ( 0.00000 -2.03488 -0.00000 )
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Ez ( 0.00000 -0.00000 -1.27988 )
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atom 3 O
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Ex ( -2.03488 -0.00000 0.00000 )
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Ey ( 0.00000 -2.03488 -0.00000 )
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Ez ( -0.00000 -0.00000 -1.27988 )
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atom 4 Li
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Ex ( 1.13060 0.00000 0.00000 )
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Ey ( 0.00000 1.13060 -0.00000 )
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Ez ( 0.00000 -0.00000 1.67611 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 59.6 secs av.it.: 10.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-05
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iter # 2 total cpu time : 60.9 secs av.it.: 17.3
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thresh= 5.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-04
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iter # 3 total cpu time : 62.2 secs av.it.: 16.7
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thresh= 1.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-05
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iter # 4 total cpu time : 63.5 secs av.it.: 17.2
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thresh= 4.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.302E-07
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iter # 5 total cpu time : 64.7 secs av.it.: 16.5
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thresh= 9.645E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.330E-08
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iter # 6 total cpu time : 65.9 secs av.it.: 16.5
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thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.927E-08
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iter # 7 total cpu time : 67.2 secs av.it.: 17.0
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thresh= 2.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.173E-09
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iter # 8 total cpu time : 68.4 secs av.it.: 15.8
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thresh= 9.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.752E-09
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iter # 9 total cpu time : 69.6 secs av.it.: 16.6
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thresh= 7.585E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-12
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iter # 10 total cpu time : 71.0 secs av.it.: 18.3
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thresh= 1.884E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-10
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iter # 11 total cpu time : 72.2 secs av.it.: 15.6
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thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-11
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iter # 12 total cpu time : 73.5 secs av.it.: 16.5
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thresh= 3.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.291E-13
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iter # 13 total cpu time : 74.7 secs av.it.: 17.2
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thresh= 6.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-13
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iter # 14 total cpu time : 76.0 secs av.it.: 16.5
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thresh= 7.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 79.3 secs av.it.: 10.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-07
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iter # 2 total cpu time : 82.1 secs av.it.: 20.3
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thresh= 6.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-09
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iter # 3 total cpu time : 85.0 secs av.it.: 21.3
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thresh= 4.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-10
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iter # 4 total cpu time : 87.7 secs av.it.: 20.6
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thresh= 1.008E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-12
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iter # 5 total cpu time : 90.7 secs av.it.: 22.4
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thresh= 1.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-14
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iter # 6 total cpu time : 93.6 secs av.it.: 22.3
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thresh= 1.897E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 95.8 secs av.it.: 8.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.772E-06
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iter # 2 total cpu time : 97.1 secs av.it.: 17.0
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thresh= 1.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-05
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iter # 3 total cpu time : 98.3 secs av.it.: 15.7
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thresh= 3.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-07
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iter # 4 total cpu time : 99.5 secs av.it.: 15.8
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thresh= 8.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-08
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iter # 5 total cpu time : 100.7 secs av.it.: 16.1
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thresh= 1.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-11
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iter # 6 total cpu time : 102.0 secs av.it.: 17.1
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thresh= 4.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
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iter # 7 total cpu time : 103.2 secs av.it.: 17.0
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thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.090E-14
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iter # 8 total cpu time : 104.4 secs av.it.: 16.1
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thresh= 1.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 5
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Self-consistent Calculation
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iter # 1 total cpu time : 106.6 secs av.it.: 9.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-06
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iter # 2 total cpu time : 107.8 secs av.it.: 16.7
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thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.391E-06
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iter # 3 total cpu time : 109.0 secs av.it.: 16.0
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thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-06
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iter # 4 total cpu time : 110.2 secs av.it.: 15.8
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thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-08
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iter # 5 total cpu time : 111.4 secs av.it.: 16.5
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thresh= 1.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-10
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iter # 6 total cpu time : 112.6 secs av.it.: 16.2
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thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.698E-13
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iter # 7 total cpu time : 113.9 secs av.it.: 17.1
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thresh= 8.184E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 mode # 6
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Self-consistent Calculation
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iter # 1 total cpu time : 116.2 secs av.it.: 12.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-04
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iter # 2 total cpu time : 117.4 secs av.it.: 17.3
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thresh= 1.387E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.405E-04
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iter # 3 total cpu time : 118.6 secs av.it.: 15.7
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thresh= 2.721E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05
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iter # 4 total cpu time : 119.8 secs av.it.: 15.9
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thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.588E-07
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iter # 5 total cpu time : 121.0 secs av.it.: 16.1
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thresh= 8.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10
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iter # 6 total cpu time : 122.2 secs av.it.: 17.7
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thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-12
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iter # 7 total cpu time : 123.5 secs av.it.: 17.4
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thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13
|
|
|
|
iter # 8 total cpu time : 124.7 secs av.it.: 16.7
|
|
thresh= 6.282E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 127.9 secs av.it.: 10.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.446E-07
|
|
|
|
iter # 2 total cpu time : 130.6 secs av.it.: 20.7
|
|
thresh= 5.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09
|
|
|
|
iter # 3 total cpu time : 133.4 secs av.it.: 21.1
|
|
thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-11
|
|
|
|
iter # 4 total cpu time : 136.0 secs av.it.: 19.7
|
|
thresh= 9.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12
|
|
|
|
iter # 5 total cpu time : 138.6 secs av.it.: 19.7
|
|
thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-14
|
|
|
|
iter # 6 total cpu time : 141.4 secs av.it.: 21.2
|
|
thresh= 1.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 modes # 9 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 144.2 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.344E-08
|
|
|
|
iter # 2 total cpu time : 146.6 secs av.it.: 18.3
|
|
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09
|
|
|
|
iter # 3 total cpu time : 149.1 secs av.it.: 18.6
|
|
thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.843E-12
|
|
|
|
iter # 4 total cpu time : 151.8 secs av.it.: 20.1
|
|
thresh= 2.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-13
|
|
|
|
iter # 5 total cpu time : 154.4 secs av.it.: 19.7
|
|
thresh= 5.993E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.192E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 157.9 secs av.it.: 13.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-06
|
|
|
|
iter # 2 total cpu time : 160.6 secs av.it.: 20.4
|
|
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.718E-08
|
|
|
|
iter # 3 total cpu time : 163.4 secs av.it.: 21.2
|
|
thresh= 1.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-10
|
|
|
|
iter # 4 total cpu time : 166.2 secs av.it.: 21.4
|
|
thresh= 1.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12
|
|
|
|
iter # 5 total cpu time : 169.0 secs av.it.: 21.5
|
|
thresh= 2.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-14
|
|
|
|
iter # 6 total cpu time : 171.8 secs av.it.: 22.1
|
|
thresh= 2.038E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 7.169290506 0.000000000 0.000000000 )
|
|
( 0.000000000 7.169290506 0.000000000 )
|
|
( 0.000000000 0.000000000 3.999521670 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Co
|
|
Ex ( 2.29831 0.00000 -0.00000 )
|
|
Ey ( 0.00000 2.29831 -0.00000 )
|
|
Ez ( -0.00000 -0.00000 0.33426 )
|
|
atom 2 O
|
|
Ex ( -2.03488 0.00000 0.00000 )
|
|
Ey ( 0.00000 -2.03488 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -1.27988 )
|
|
atom 3 O
|
|
Ex ( -2.03488 -0.00000 0.00000 )
|
|
Ey ( 0.00000 -2.03488 -0.00000 )
|
|
Ez ( -0.00000 -0.00000 -1.27988 )
|
|
atom 4 Li
|
|
Ex ( 1.13060 0.00000 0.00000 )
|
|
Ey ( 0.00000 1.13060 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 1.67611 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
|
|
freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
|
|
freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
|
|
freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
|
|
freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
|
|
freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
|
|
freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
|
|
freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
|
|
freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
|
|
freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
|
|
freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
|
|
freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
freq ( 1 - 2) = -19.2 [cm-1] --> E_u L_3' I
|
|
freq ( 3 - 3) = 45.1 [cm-1] --> A_2u L_2' I
|
|
freq ( 4 - 5) = 235.4 [cm-1] --> E_u L_3' I
|
|
freq ( 6 - 6) = 386.1 [cm-1] --> A_2u L_2' I
|
|
freq ( 7 - 8) = 475.9 [cm-1] --> E_g L_3 R
|
|
freq ( 9 - 10) = 530.4 [cm-1] --> E_u L_3' I
|
|
freq ( 11 - 11) = 565.2 [cm-1] --> A_2u L_2' I
|
|
freq ( 12 - 12) = 571.4 [cm-1] --> A_1g L_1 R
|
|
|
|
PHONON : 2m49.31s CPU 2m52.96s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
|
|
|
|
phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
|
|
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
init_us_1 : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
dvanqq : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
drho : 0.61s CPU 0.62s WALL ( 1 calls)
|
|
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 30.45s CPU 31.22s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 4.78s CPU 4.87s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
|
|
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
|
|
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
|
|
drhodv : 0.08s CPU 0.08s WALL ( 8 calls)
|
|
|
|
dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dynmatcc : 0.16s CPU 0.17s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
|
|
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
|
|
|
|
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
|
|
dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
|
|
ortho : 0.22s CPU 0.24s WALL ( 1391 calls)
|
|
cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
|
|
incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
|
|
addusddens : 1.17s CPU 1.18s WALL ( 68 calls)
|
|
vpsifft : 3.52s CPU 3.60s WALL ( 923 calls)
|
|
dv_of_drho : 1.35s CPU 1.36s WALL ( 107 calls)
|
|
mix_pot : 0.19s CPU 0.29s WALL ( 67 calls)
|
|
psymdvscf : 7.41s CPU 7.40s WALL ( 60 calls)
|
|
newdq : 1.62s CPU 1.65s WALL ( 67 calls)
|
|
adddvscf : 0.13s CPU 0.11s WALL ( 1157 calls)
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
|
|
dvqpsi_us_on : 0.29s CPU 0.30s WALL ( 312 calls)
|
|
|
|
cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
|
|
ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
|
|
|
|
ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
|
|
h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
|
|
last : 4.45s CPU 4.49s WALL ( 38748 calls)
|
|
|
|
h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
|
|
add_vuspsi : 0.87s CPU 0.94s WALL ( 38748 calls)
|
|
|
|
incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
|
|
addusdbec : 0.15s CPU 0.14s WALL ( 1547 calls)
|
|
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dnsq_bare : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
dwfc : 0.11s CPU 0.15s WALL ( 112411 calls)
|
|
swfc : 4.32s CPU 4.70s WALL ( 90285 calls)
|
|
delta_sphi : 4.59s CPU 4.53s WALL ( 25740 calls)
|
|
dnsq_orth : 0.67s CPU 0.67s WALL ( 1 calls)
|
|
d2nsq_bare_k : 18.27s CPU 18.53s WALL ( 15210 calls)
|
|
dnsq_scf : 0.05s CPU 0.07s WALL ( 58 calls)
|
|
adddvhubscf : 0.23s CPU 0.23s WALL ( 1625 calls)
|
|
dynmat_hub_b : 18.45s CPU 18.73s WALL ( 1 calls)
|
|
dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
|
|
dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
|
|
dynmat_hub_s : 8.66s CPU 8.72s WALL ( 8 calls)
|
|
doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
|
|
doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
|
|
|
|
General routines
|
|
calbec : 7.40s CPU 7.52s WALL ( 214056 calls)
|
|
fft : 4.62s CPU 4.75s WALL ( 2309 calls)
|
|
ffts : 0.12s CPU 0.13s WALL ( 644 calls)
|
|
fftw : 99.59s CPU 98.05s WALL ( 926100 calls)
|
|
davcio : 0.22s CPU 0.41s WALL ( 51773 calls)
|
|
write_rec : 0.12s CPU 0.23s WALL ( 75 calls)
|
|
|
|
|
|
PHONON : 2m49.31s CPU 2m52.96s WALL
|
|
|
|
|
|
This run was terminated on: 14:54: 3 23Nov2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|