mirror of https://gitlab.com/QEF/q-e.git
231 lines
8.6 KiB
Plaintext
231 lines
8.6 KiB
Plaintext
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Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 1
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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 input from lattice-ibrav12-kauto.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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file H.pz-vbc.UPF: wavefunction(s) 1S 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 294 294 81 12586 12586 1793
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Max 295 295 82 12589 12589 1794
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Sum 1177 1177 327 50347 50347 7175
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bravais-lattice index = 12
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 2984.9623 (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 = 2.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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celldm(4)= 0.100000 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) = ( 0.150000 1.492481 0.000000 )
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a(3) = ( 0.000000 0.000000 2.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 -0.100504 0.000000 )
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b(2) = ( 0.000000 0.670025 0.000000 )
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b(3) = ( 0.000000 0.000000 0.500000 )
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PseudoPot. # 1 for H read from file:
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/home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF
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MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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4 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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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) = ( 0.2500000 0.1423804 0.1250000), wk = 1.0000000
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k( 2) = ( 0.2500000 -0.1926322 0.1250000), wk = 1.0000000
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Dense grid: 50347 G-vectors FFT dimensions: ( 32, 48, 64)
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Estimated max dynamical RAM per process > 7.99 MB
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Estimated total dynamical RAM > 31.96 MB
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Initial potential from superposition of free atoms
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 4.355E-03 0.000E+00
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Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 8.0
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negative rho (up, down): 1.276E-03 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -2.22018668 Ry
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Harris-Foulkes estimate = -2.29039479 Ry
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estimated scf accuracy < 0.13318880 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.536E-04 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -2.23122561 Ry
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Harris-Foulkes estimate = -2.23166223 Ry
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estimated scf accuracy < 0.00096150 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.81E-05, avg # of iterations = 10.0
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negative rho (up, down): 1.247E-05 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -2.23142918 Ry
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Harris-Foulkes estimate = -2.23142715 Ry
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estimated scf accuracy < 0.00000900 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.50E-07, avg # of iterations = 5.5
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total cpu time spent up to now is 1.4 secs
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total energy = -2.23142975 Ry
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Harris-Foulkes estimate = -2.23142988 Ry
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estimated scf accuracy < 0.00000043 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.4 secs
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End of self-consistent calculation
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k = 0.2500 0.1424 0.1250 ( 6314 PWs) bands (ev):
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-10.2829 0.1768 0.4828 1.2373
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k = 0.2500-0.1926 0.1250 ( 6310 PWs) bands (ev):
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-10.2816 0.2458 0.5247 1.0527
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highest occupied, lowest unoccupied level (ev): -10.2816 0.1768
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! total energy = -2.23142979 Ry
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Harris-Foulkes estimate = -2.23142979 Ry
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estimated scf accuracy < 5.4E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.69688419 Ry
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hartree contribution = 1.95076437 Ry
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xc contribution = -1.31436914 Ry
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ewald contribution = 0.82905917 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save/
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init_run : 0.30s CPU 0.61s WALL ( 1 calls)
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electrons : 0.38s CPU 0.81s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
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potinit : 0.02s CPU 0.05s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.28s CPU 0.54s WALL ( 5 calls)
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sum_band : 0.05s CPU 0.11s WALL ( 5 calls)
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v_of_rho : 0.02s CPU 0.06s WALL ( 6 calls)
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mix_rho : 0.03s CPU 0.07s WALL ( 5 calls)
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Called by c_bands:
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cegterg : 0.28s CPU 0.53s WALL ( 10 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.19s CPU 0.41s WALL ( 63 calls)
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g_psi : 0.02s CPU 0.01s WALL ( 51 calls)
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cdiaghg : 0.02s CPU 0.01s WALL ( 61 calls)
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Called by h_psi:
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h_psi:pot : 0.18s CPU 0.41s WALL ( 63 calls)
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vloc_psi : 0.18s CPU 0.41s WALL ( 63 calls)
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General routines
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fft : 0.03s CPU 0.05s WALL ( 17 calls)
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ffts : 0.01s CPU 0.01s WALL ( 5 calls)
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fftw : 0.14s CPU 0.41s WALL ( 388 calls)
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Parallel routines
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fft_scatt_xy : 0.03s CPU 0.04s WALL ( 410 calls)
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fft_scatt_yz : 0.05s CPU 0.34s WALL ( 410 calls)
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PWSCF : 0.70s CPU 1.48s WALL
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This run was terminated on: 9:20: 2 19Jan2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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