mirror of https://gitlab.com/QEF/q-e.git
303 lines
11 KiB
Plaintext
303 lines
11 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 15Jul2021 at 20:16:32
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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3539 MiB available memory on the printing compute node when the environment starts
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Reading input from scf-rmm-paro-k.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) = 4
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 214 214 63 4156 4156 641
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Max 217 217 64 4157 4157 642
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Sum 859 859 253 16625 16625 2565
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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= 4
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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)= 10.200000 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 Si read from file:
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/scratch/pdelugas/qe_gitlab/test-suite/..//pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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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 883 points, 3 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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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) = ( 0.2500000 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) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 3.27 MB
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Estimated total dynamical RAM > 13.07 MB
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Initial potential from superposition of free atoms
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starting charge 7.99889, renormalised to 8.00000
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Starting wfcs are 8 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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ParO style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.8
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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ParO style diagonalization
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ethr = 8.14E-04, avg # of iterations = 2.1
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total cpu time spent up to now is 0.1 secs
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total energy = -15.72557968 Ry
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estimated scf accuracy < 0.06566297 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 8.21E-04, avg # of iterations = 2.5
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72809299 Ry
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estimated scf accuracy < 0.00292158 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 3.65E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72852767 Ry
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estimated scf accuracy < 0.00006412 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 8.02E-07, avg # of iterations = 4.4
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72857442 Ry
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estimated scf accuracy < 0.00000079 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 9.90E-09, avg # of iterations = 4.6
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72857541 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 8.59E-10, avg # of iterations = 5.2
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 6.0E-09 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 7.48E-11, avg # of iterations = 2.9
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 5.9E-10 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 7.37E-12, avg # of iterations = 3.2
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 3.2E-13 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 1.00E-13, avg # of iterations = 4.1
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 1.6E-13 Ry
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iteration # 10 ecut= 60.00 Ry beta= 0.70
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RMM-DIIS diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.5
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 3.1E-14 Ry
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iteration # 11 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 1.00E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 2067 PWs) bands (ev):
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-4.7655 2.5199 5.6832 5.6832
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k = 0.2500 0.2500 0.7500 ( 2081 PWs) bands (ev):
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-2.8105 0.0651 2.8688 4.2124
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highest occupied level (ev): 5.6832
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! total energy = -15.72857544 Ry
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estimated scf accuracy < 3.7E-16 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.91392443 Ry
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hartree contribution = 1.09855933 Ry
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xc contribution = -4.84130063 Ry
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ewald contribution = -16.89975857 Ry
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convergence has been achieved in 11 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Writing output data file ./pwscf.save/
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init_run : 0.07s CPU 0.09s WALL ( 1 calls)
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electrons : 0.21s CPU 0.23s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s 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 : 0.03s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.09s CPU 0.10s WALL ( 12 calls)
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sum_band : 0.02s CPU 0.03s WALL ( 12 calls)
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v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls)
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crmmdiagg : 0.03s CPU 0.03s WALL ( 16 calls)
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wfcrot : 0.03s CPU 0.03s WALL ( 18 calls)
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gsorth : 0.00s CPU 0.00s WALL ( 16 calls)
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Called by *rmmdiagg:
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h_psi : 0.06s CPU 0.07s WALL ( 90 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 137 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 90 calls)
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vloc_psi : 0.06s CPU 0.06s WALL ( 90 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 90 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 98 calls)
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fft : 0.03s CPU 0.05s WALL ( 122 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 0.06s CPU 0.06s WALL ( 746 calls)
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Parallel routines
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PWSCF : 0.31s CPU 0.39s WALL
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This run was terminated on: 20:16:32 15Jul2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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