mirror of https://gitlab.com/QEF/q-e.git
356 lines
14 KiB
Plaintext
356 lines
14 KiB
Plaintext
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Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:35: 8
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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 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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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 scf-ppcg-gamma.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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 303 303 74 8057 8057 989
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Max 310 310 79 8058 8058 990
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Sum 1225 1225 301 32231 32231 3959
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bravais-lattice index = 1
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lattice parameter (alat) = 8.0000 a.u.
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unit-cell volume = 512.0000 (a.u.)^3
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number of atoms/cell = 10
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number of atomic types = 2
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number of electrons = 22.00
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number of Kohn-Sham states= 11
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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scf convergence threshold = 1.0E-15
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 8.000000 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) = ( 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 H read from file:
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/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/H.pbe-hgh.UPF
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MD5 check sum: 50ae4f52d34cf16cdfed4bce9c5a191e
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Pseudo is Norm-conserving, Zval = 1.0
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Generated in analytical, separable form
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Using radial grid of 929 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file:
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/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/C.pbe-hgh.UPF
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MD5 check sum: ca26ff84b356733038fc2f5c468d1892
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Pseudo is Norm-conserving, Zval = 4.0
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Generated in analytical, separable form
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Using radial grid of 1073 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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H 1.00 1.00783 H ( 1.00)
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C 4.00 12.00000 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 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
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2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
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3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
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4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
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5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
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6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
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7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
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8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
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9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
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10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
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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: 16116 G-vectors FFT dimensions: ( 40, 40, 40)
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Estimated max dynamical RAM per process > 3.38 MB
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Estimated total dynamical RAM > 13.53 MB
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Initial potential from superposition of free atoms
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starting charge 21.99978, renormalised to 22.00000
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Starting wfcs are 22 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.0
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total cpu time spent up to now is 0.1 secs
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total energy = -52.06430818 Ry
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estimated scf accuracy < 0.96267696 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 4.38E-03, avg # of iterations = 6.0
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total cpu time spent up to now is 0.1 secs
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total energy = -52.22289832 Ry
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estimated scf accuracy < 0.27863971 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.27E-03, avg # of iterations = 6.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29343175 Ry
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estimated scf accuracy < 0.01732979 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 7.88E-05, avg # of iterations = 6.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29670966 Ry
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estimated scf accuracy < 0.00046169 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 2.10E-06, avg # of iterations = 7.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29678346 Ry
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estimated scf accuracy < 0.00020296 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 9.23E-07, avg # of iterations = 6.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29682919 Ry
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estimated scf accuracy < 0.00001062 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 4.83E-08, avg # of iterations = 6.0
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683108 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.28E-10, avg # of iterations = 6.0
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683111 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 9.70E-11, avg # of iterations = 6.0
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 1.7E-09 Ry
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iteration # 10 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 7.80E-12, avg # of iterations = 6.0
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 1.2E-10 Ry
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iteration # 11 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.35E-13, avg # of iterations = 6.0
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 1.1E-11 Ry
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iteration # 12 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 6.0
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 7.5E-13 Ry
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iteration # 13 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 3.6
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 3.2E-14 Ry
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iteration # 14 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.1
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 9.2E-15 Ry
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iteration # 15 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 2.9E-15 Ry
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iteration # 16 ecut= 60.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.1
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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1980 PWs) bands (ev):
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-15.4263 -9.4763 -9.0237 -7.8876 -4.6715 -4.0302 -3.6010 -2.6181
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-1.4871 -1.2174 0.3363
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highest occupied level (ev): 0.3363
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! total energy = -52.29683112 Ry
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estimated scf accuracy < 3.1E-16 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -33.70003690 Ry
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hartree contribution = 24.44937160 Ry
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xc contribution = -18.39143626 Ry
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ewald contribution = -24.65472956 Ry
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convergence has been achieved in 16 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.09577770 0.01204150 -0.03559528
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atom 2 type 1 force = 0.01946019 -0.01601558 0.00084669
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atom 3 type 1 force = -0.01997400 0.01984258 -0.00727383
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atom 4 type 1 force = -0.07095890 0.02264336 -0.00123554
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atom 5 type 1 force = -0.00815028 -0.00021289 -0.00656056
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atom 6 type 1 force = -0.00278869 -0.01514424 -0.00610597
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atom 7 type 2 force = -0.03318366 -0.07027613 0.11210092
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atom 8 type 2 force = -0.01313368 0.08420419 0.01155466
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atom 9 type 2 force = 0.01971409 -0.01801074 -0.06272594
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atom 10 type 2 force = 0.01323721 -0.01907205 -0.00500515
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Total force = 0.221844 Total SCF correction = 0.000000
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Writing output data file ./pwscf.save/
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init_run : 0.04s CPU 0.04s WALL ( 1 calls)
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electrons : 0.39s CPU 0.41s WALL ( 1 calls)
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forces : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s 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 : 0.23s CPU 0.24s WALL ( 16 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 16 calls)
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v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 16 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 33 calls)
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ppcg_gamma : 0.19s CPU 0.20s WALL ( 16 calls)
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wfcrot : 0.04s CPU 0.04s WALL ( 16 calls)
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Called by ppcg_*:
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h_psi : 0.18s CPU 0.19s WALL ( 84 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 84 calls)
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vloc_psi : 0.18s CPU 0.18s WALL ( 84 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 84 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 88 calls)
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fft : 0.04s CPU 0.05s WALL ( 137 calls)
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ffts : 0.01s CPU 0.01s WALL ( 16 calls)
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fftw : 0.18s CPU 0.18s WALL ( 1090 calls)
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Parallel routines
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fft_scatt_xy : 0.03s CPU 0.03s WALL ( 1243 calls)
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fft_scatt_yz : 0.09s CPU 0.08s WALL ( 1243 calls)
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PWSCF : 0.47s CPU 0.50s WALL
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This run was terminated on: 14:35: 8 10Dec2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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