mirror of https://gitlab.com/QEF/q-e.git
150 lines
6.6 KiB
Plaintext
150 lines
6.6 KiB
Plaintext
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Program PHCG v.6.2 starts on 23Jan2018 at 10:43:21
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/home/giannozz/q-e/tempdir/sih4.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file H.pz-vbc.UPF: wavefunction(s) 1S 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 78 78 20 927 927 113
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Max 79 79 22 932 932 116
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Sum 313 313 85 3719 3719 459
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*** Starting Conjugate Gradient minimization ***
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*** pol. # 1 : 14 iterations
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*** pol. # 2 : 14 iterations
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*** pol. # 3 : 14 iterations
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ATOMIC_POSITIONS
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Si 0.000000000 0.000000000 0.000000000
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H 0.128530744 0.128530744 0.128530744
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H -0.128530744 -0.128530744 0.128530744
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H -0.128530744 0.128530744 -0.128530744
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H 0.128530744 -0.128530744 -0.128530744
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dielectric constant polarizability (A^3)
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4.277817 -0.000007 0.000003 0.797948E+01 -0.339353E-04 0.146027E-04
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-0.000007 4.277816 -0.000004 -0.339353E-04 0.797948E+01 -0.207437E-04
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0.000003 -0.000004 4.277813 0.146027E-04 -0.207437E-04 0.797948E+01
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z*( 1) -0.2516 0.0000 -0.0000
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0.0000 -0.2516 0.0000
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-0.0000 0.0000 -0.2516
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z*( 2) -1.0434 -0.4975 -0.4975
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-0.4975 -1.0434 -0.4975
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-0.4975 -0.4975 -1.0434
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z*( 3) -1.0434 -0.4975 0.4975
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-0.4975 -1.0434 0.4975
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0.4975 0.4975 -1.0434
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z*( 4) -1.0434 0.4975 -0.4975
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0.4975 -1.0434 0.4975
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-0.4975 0.4975 -1.0434
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z*( 5) -1.0434 0.4975 0.4975
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0.4975 -1.0434 -0.4975
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0.4975 -0.4975 -1.0434
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*** Starting Conjugate Gradient minimization ***
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d2ion: alpha = 0.50
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*** mode # 1 : 13 iterations
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*** mode # 2 : 13 iterations
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*** mode # 3 : 13 iterations
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*** mode # 4 : 14 iterations
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*** mode # 5 : 14 iterations
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*** mode # 6 : 14 iterations
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*** mode # 7 : using symmetry
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*** mode # 8 : using symmetry
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*** mode # 9 : using symmetry
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*** mode # 10 : using symmetry
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*** mode # 11 : using symmetry
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*** mode # 12 : using symmetry
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*** mode # 13 : using symmetry
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*** mode # 14 : using symmetry
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*** mode # 15 : using symmetry
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Symmetry violation sum_ij |D_ij-D_ji| : 0.000004
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ASR violation sum_i |D_ij| : 0.000710
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diagonalizing the dynamical matrix ...
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**************************************************************************
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omega( 1) =-14.582472 [THz] =-486.418912 [cm-1]
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omega( 2) =-14.582430 [THz] =-486.417514 [cm-1]
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omega( 3) =-14.582424 [THz] =-486.417304 [cm-1]
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omega( 4) = -0.000000 [THz] = -0.000013 [cm-1]
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omega( 5) = -0.000000 [THz] = -0.000010 [cm-1]
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omega( 6) = 0.000007 [THz] = 0.000248 [cm-1]
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omega( 7) = 24.565243 [THz] = 819.408299 [cm-1]
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omega( 8) = 24.565307 [THz] = 819.410436 [cm-1]
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omega( 9) = 28.956579 [THz] = 965.887492 [cm-1]
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omega( 10) = 28.956590 [THz] = 965.887865 [cm-1]
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omega( 11) = 28.956613 [THz] = 965.888630 [cm-1]
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omega( 12) = 74.936149 [THz] =2499.600876 [cm-1]
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omega( 13) = 74.936153 [THz] =2499.601010 [cm-1]
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omega( 14) = 74.936171 [THz] =2499.601594 [cm-1]
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omega( 15) = 82.078670 [THz] =2737.849717 [cm-1]
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**************************************************************************
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PHCG : 0.52s CPU 0.55s WALL
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cg_readin : 0.11s CPU 0.11s WALL ( 1 calls)
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fft : 0.14s CPU 0.16s WALL ( 1224 calls)
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fft_scatt_yz : 0.08s CPU 0.09s WALL ( 3030 calls)
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fft_scatt_xy : 0.03s CPU 0.03s WALL ( 3030 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
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v_h : 0.00s CPU 0.00s WALL ( 1 calls)
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davcio : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.00s CPU 0.01s WALL ( 2 calls)
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cg_setup : 0.02s CPU 0.02s WALL ( 1 calls)
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setup_dgc : 0.01s CPU 0.01s WALL ( 1 calls)
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init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
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dvpsi_e : 0.02s CPU 0.02s WALL ( 3 calls)
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stres_us31 : 0.00s CPU 0.00s WALL ( 3 calls)
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stres_us32 : 0.00s CPU 0.00s WALL ( 3 calls)
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stres_us33 : 0.00s CPU 0.00s WALL ( 3 calls)
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stres_us34 : 0.00s CPU 0.00s WALL ( 3 calls)
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calbec : 0.01s CPU 0.01s WALL ( 411 calls)
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cgsolve : 0.32s CPU 0.35s WALL ( 12 calls)
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h_h : 0.01s CPU 0.01s WALL ( 42 calls)
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vloc_psi : 0.08s CPU 0.09s WALL ( 267 calls)
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fftw : 0.10s CPU 0.13s WALL ( 1806 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 165 calls)
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solve_e : 0.11s CPU 0.11s WALL ( 1 calls)
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a_h : 0.30s CPU 0.32s WALL ( 123 calls)
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dgradcorr : 0.15s CPU 0.16s WALL ( 123 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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dvpsi_kb : 0.05s CPU 0.05s WALL ( 102 calls)
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solve_ph : 0.26s CPU 0.28s WALL ( 1 calls)
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dynmat_init : 0.00s CPU 0.00s WALL ( 1 calls)
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rhod2vkb : 0.00s CPU 0.00s WALL ( 1 calls)
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drhodv : 0.05s CPU 0.05s WALL ( 6 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 1 calls)
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