mirror of https://gitlab.com/QEF/q-e.git
149 lines
6.5 KiB
Plaintext
149 lines
6.5 KiB
Plaintext
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Program PHCG v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:43:28
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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/sih4.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 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 : 15 iterations
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*** pol. # 2 : 15 iterations
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*** pol. # 3 : 15 iterations
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ATOMIC_POSITIONS
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Si 0.000000000 0.000000000 0.000000000 **** 0****
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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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4.871083 -0.000000 -0.000001 0.861005E+01 -0.442805E-06 -0.438798E-05
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-0.000000 4.871083 -0.000001 -0.442805E-06 0.861005E+01 -0.513857E-05
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-0.000001 -0.000001 4.871078 -0.438798E-05 -0.513857E-05 0.861005E+01
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z*( 1) -0.4487 -0.0000 0.0000
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-0.0000 -0.4487 0.0000
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0.0000 0.0000 -0.4487
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z*( 2) -1.1346 -0.5787 -0.5787
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-0.5787 -1.1346 -0.5787
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-0.5787 -0.5787 -1.1346
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z*( 3) -1.1346 -0.5787 0.5787
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-0.5787 -1.1346 0.5787
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0.5787 0.5787 -1.1346
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z*( 4) -1.1346 0.5787 -0.5787
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0.5787 -1.1346 0.5787
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-0.5787 0.5787 -1.1346
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z*( 5) -1.1346 0.5787 0.5787
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0.5787 -1.1346 -0.5787
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0.5787 -0.5787 -1.1346
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*** Starting Conjugate Gradient minimization ***
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d2ion: alpha = 0.50
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*** mode # 1 : using asr
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*** mode # 2 : using asr
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*** mode # 3 : using asr
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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| : 0.000066
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ASR violation sum_i |D_ij| : 0.000049
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diagonalizing the dynamical matrix ...
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**************************************************************************
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omega( 1) =-15.335420 [THz] =-511.534551 [cm-1]
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omega( 2) =-15.335414 [THz] =-511.534365 [cm-1]
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omega( 3) =-15.335408 [THz] =-511.534150 [cm-1]
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omega( 4) = 0.000001 [THz] = 0.000022 [cm-1]
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omega( 5) = 0.000001 [THz] = 0.000027 [cm-1]
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omega( 6) = 0.000001 [THz] = 0.000030 [cm-1]
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omega( 7) = 22.212276 [THz] = 740.921776 [cm-1]
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omega( 8) = 22.212296 [THz] = 740.922434 [cm-1]
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omega( 9) = 27.099308 [THz] = 903.935602 [cm-1]
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omega( 10) = 27.099311 [THz] = 903.935726 [cm-1]
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omega( 11) = 27.099319 [THz] = 903.935975 [cm-1]
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omega( 12) = 75.527734 [THz] =2519.334032 [cm-1]
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omega( 13) = 75.527735 [THz] =2519.334052 [cm-1]
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omega( 14) = 75.527740 [THz] =2519.334216 [cm-1]
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omega( 15) = 82.471709 [THz] =2750.960112 [cm-1]
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**************************************************************************
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PHCG : 0.20s CPU 0.24s WALL
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cg_readin : 0.09s CPU 0.10s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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fft : 0.05s CPU 0.03s WALL ( 232 calls)
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fft_scatter : 0.02s CPU 0.03s WALL ( 1498 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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init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls)
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cg_setup : 0.00s CPU 0.01s WALL ( 1 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
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dvpsi_e : 0.01s 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 : 0.00s CPU 0.00s WALL ( 318 calls)
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cgsolve : 0.08s CPU 0.11s WALL ( 9 calls)
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h_h : 0.01s CPU 0.02s WALL ( 45 calls)
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vloc_psi : 0.05s CPU 0.06s WALL ( 186 calls)
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fftw : 0.06s CPU 0.09s WALL ( 1266 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 132 calls)
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solve_e : 0.04s CPU 0.04s WALL ( 1 calls)
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a_h : 0.08s CPU 0.08s WALL ( 87 calls)
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dgradcorr : 0.00s CPU 0.00s WALL ( 87 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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dvpsi_kb : 0.02s CPU 0.02s WALL ( 54 calls)
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solve_ph : 0.06s CPU 0.07s 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 : 0.02s CPU 0.02s WALL ( 3 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 1 calls)
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