mirror of https://gitlab.com/QEF/q-e.git
174 lines
6.9 KiB
Plaintext
174 lines
6.9 KiB
Plaintext
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Program PWSCF v.6.5 starts on 14Apr2020 at 17:37:33
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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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Fft bands division: nmany = 1
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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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/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
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file C.UPF: wavefunction(s) 3d renormalized
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 91 91 27 1161 1161 181
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Max 92 92 28 1162 1162 182
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Sum 367 367 109 4645 4645 725
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000
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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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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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 461 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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C 4.00 12.01078 C ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.7300000), wk = 1.0000000
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Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.98 MB
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Estimated total dynamical RAM > 3.91 MB
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The potential is recalculated from file :
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/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/charge-density
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Starting wfcs are 18 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-12, avg # of iterations = 14.0
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total cpu time spent up to now is 0.2 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
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-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
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33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
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k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
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-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
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36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
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highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
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Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.07s CPU 0.08s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.07s CPU 0.08s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 2 calls)
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cegterg : 0.07s CPU 0.07s WALL ( 2 calls)
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Called by *egterg:
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cdiaghg : 0.02s CPU 0.02s WALL ( 30 calls)
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h_psi : 0.04s CPU 0.04s WALL ( 32 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls)
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vloc_psi : 0.04s CPU 0.04s WALL ( 32 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 32 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 0.04s CPU 0.04s WALL ( 644 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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fft_scatt_xy : 0.00s CPU 0.00s WALL ( 647 calls)
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fft_scatt_yz : 0.01s CPU 0.01s WALL ( 647 calls)
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PWSCF : 0.19s CPU 0.20s WALL
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This run was terminated on: 17:37:33 14Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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