mirror of https://github.com/QMCPACK/qmcpack.git
170 lines
6.3 KiB
Plaintext
170 lines
6.3 KiB
Plaintext
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Program PWSCF v.6.3MaX starts on 22Nov2019 at 3:54:22
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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 6 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 6
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Reading input from nscf_30.in
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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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Message from routine volume:
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axis vectors are left-handed
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Atomic positions and unit cell read from directory:
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./out/Gr.save/
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Message from routine volume:
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axis vectors are left-handed
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file C.BFD.upf: wavefunction(s) 0s 0p 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 10 10 2 758 758 87
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Max 11 11 4 786 786 107
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Sum 61 61 19 4603 4603 579
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bravais-lattice index = 0
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lattice parameter (alat) = 4.6510 a.u.
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unit-cell volume = 1062.0770 (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= 8
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kinetic-energy cutoff = 10.0000 Ry
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charge density cutoff = 40.0000 Ry
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 8.055626 celldm(2)= 0.577387 celldm(3)= 7.037539
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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) = ( 0.866011 0.500024 0.000000 )
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a(2) = ( 0.866011 -0.500024 0.000000 )
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a(3) = ( 0.000000 0.000000 12.189178 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 0.577360 0.999952 0.000000 )
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b(2) = ( 0.577360 -0.999952 0.000000 )
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b(3) = ( 0.000000 0.000000 0.082040 )
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PseudoPot. # 1 for C read from file:
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./C.BFD.upf
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MD5 check sum: 02fd4bd23586e9bbe97c60bf7ee9bdf0
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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 2000 points, 1 beta functions with:
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l(1) = 0
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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) = ( 0.2775076 0.0743627 6.0945892 )
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2 C tau( 2) = ( 0.5659801 0.5740440 6.0945892 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0010
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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: 4603 G-vectors FFT dimensions: ( 9, 9, 120)
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Estimated max dynamical RAM per process > 0.37 MB
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Estimated total dynamical RAM > 2.25 MB
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The potential is recalculated from file :
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./out/Gr.save/charge-density.dat
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Starting wfcs are 8 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-13, avg # of iterations = 65.0
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total cpu time spent up to now is 0.4 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 579 PWs) bands (ev):
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-24.8486 -10.5308 -4.0996 -4.0718 -0.1328 0.8588 1.0788 1.4295
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the Fermi energy is -1.8348 ev
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Writing output data file Gr.save/
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init_run : 0.01s CPU 0.14s WALL ( 1 calls)
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electrons : 0.03s CPU 0.21s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.13s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.03s CPU 0.21s 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 ( 1 calls)
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cegterg : 0.02s CPU 0.11s WALL ( 4 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.01s CPU 0.02s WALL ( 70 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
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cdiaghg : 0.01s CPU 0.11s WALL ( 66 calls)
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Called by h_psi:
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h_psi:pot : 0.01s CPU 0.02s WALL ( 70 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 70 calls)
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vloc_psi : 0.01s CPU 0.01s WALL ( 70 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 70 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 70 calls)
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fft : 0.00s CPU 0.12s WALL ( 11 calls)
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fftw : 0.01s CPU 0.01s WALL ( 514 calls)
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davcio : 0.00s CPU 0.00s WALL ( 2 calls)
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Parallel routines
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fft_scatt_xy : 0.00s CPU 0.00s WALL ( 525 calls)
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fft_scatt_yz : 0.01s CPU 0.01s WALL ( 525 calls)
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PWSCF : 0.10s CPU 0.48s WALL
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This run was terminated on: 3:54:22 22Nov2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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