mirror of https://gitlab.com/QEF/q-e.git
185 lines
7.3 KiB
Plaintext
185 lines
7.3 KiB
Plaintext
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Program PWSCF v.6.3 starts on 14Dec2018 at 22:17:49
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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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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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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Atomic positions and unit cell read from directory:
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/marconi_scratch/userexternal/pumari00/tmp/si.save/
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
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This is a supercell, fractional translations are disabled
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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 123 123 30 2095 2095 254
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Max 126 126 31 2098 2098 259
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Sum 497 497 121 8385 8385 1021
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bravais-lattice index = 8
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lattice parameter (alat) = 10.2600 a.u.
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unit-cell volume = 1080.0456 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 32
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, 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 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 1.00000 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
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6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
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7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
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8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 4193 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 1.55 MB
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Estimated total dynamical RAM > 6.18 MB
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Message from routine read_rhog:
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Conversion: K charge Gamma charge
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The potential is recalculated from file :
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/marconi_scratch/userexternal/pumari00/tmp/si.save/charge-density
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Starting wfcs are random
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Band Structure Calculation
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Davidson diagonalization with overlap
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c_bands: 2 eigenvalues not converged
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ethr = 3.13E-13, avg # of iterations =120.0
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total cpu time spent up to now is 2.7 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 511 PWs) bands (ev):
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-5.8356 -1.6936 -1.6936 -1.6936 -1.6936 -1.6936 -1.6935 3.2044
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3.2044 3.2044 3.2044 3.2044 3.2044 6.0789 6.0789 6.0789
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6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 8.6434 8.6434
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8.6434 9.3574 13.7717 13.9854 13.9854 16.1090 16.1090 16.1090
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highest occupied, lowest unoccupied level (ev): 6.0789 6.7558
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Writing output data file si.save/
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init_run : 2.26s CPU 0.19s WALL ( 1 calls)
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electrons : 32.95s CPU 2.31s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.00s WALL ( 1 calls)
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potinit : 0.13s CPU 0.01s WALL ( 1 calls)
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hinit0 : 2.07s CPU 0.17s WALL ( 1 calls)
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Called by electrons:
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c_bands : 32.94s CPU 2.31s WALL ( 1 calls)
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v_of_rho : 0.04s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.00s WALL ( 1 calls)
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regterg : 32.31s CPU 2.26s WALL ( 6 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 10.82s CPU 0.73s WALL ( 127 calls)
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g_psi : 0.14s CPU 0.01s WALL ( 120 calls)
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rdiaghg : 18.98s CPU 1.35s WALL ( 121 calls)
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Called by h_psi:
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h_psi:pot : 10.62s CPU 0.71s WALL ( 127 calls)
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h_psi:calbec : 0.64s CPU 0.05s WALL ( 127 calls)
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vloc_psi : 9.36s CPU 0.62s WALL ( 127 calls)
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add_vuspsi : 0.31s CPU 0.02s WALL ( 127 calls)
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General routines
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calbec : 0.46s CPU 0.03s WALL ( 127 calls)
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fft : 1.52s CPU 0.12s WALL ( 3 calls)
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fftw : 8.01s CPU 0.52s WALL ( 1156 calls)
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davcio : 0.10s CPU 0.01s WALL ( 2 calls)
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Parallel routines
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fft_scatt_xy : 1.07s CPU 0.07s WALL ( 1159 calls)
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fft_scatt_yz : 3.04s CPU 0.20s WALL ( 1159 calls)
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PWSCF : 37.55s CPU 2.87s WALL
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This run was terminated on: 22:17:52 14Dec2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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