mirror of https://gitlab.com/QEF/q-e.git
391 lines
15 KiB
Plaintext
391 lines
15 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 14Aug2024 at 10:46:12
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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), running on 4 processors
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MPI processes distributed on 1 nodes
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5941 MiB available memory on the printing compute node when the environment starts
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Reading input from uspp-cg-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) = 4
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file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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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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R & G space division: proc/nbgrp/npool/nimage = 4
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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 100 100 24 1544 1544 186
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Max 102 102 26 1550 1550 190
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Sum 405 405 101 6187 6187 751
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Using Slab Decomposition
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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 = 20.0000 Ry
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charge density cutoff = 80.0000 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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/home/ivan/pseudo/H.pbe-rrkjus.UPF
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MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
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Pseudo is Ultrasoft, 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 1061 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/ivan/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, 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 627 points, 4 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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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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: 3094 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.78 MB
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Estimated total dynamical RAM > 7.13 MB
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Initial potential from superposition of free atoms
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starting charge 21.4226, renormalised to 22.0000
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Starting wfcs are 22 randomized atomic wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 1.00E-05, avg # of iterations = 9.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.19293142 Ry
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estimated scf accuracy < 1.39137826 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 6.32E-03, avg # of iterations = 3.9
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total cpu time spent up to now is 0.2 secs
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total energy = -52.35225741 Ry
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estimated scf accuracy < 0.11233345 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 5.11E-04, avg # of iterations = 3.9
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total cpu time spent up to now is 0.2 secs
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total energy = -52.37655433 Ry
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estimated scf accuracy < 0.02092370 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 9.51E-05, avg # of iterations = 3.9
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total cpu time spent up to now is 0.2 secs
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total energy = -52.38156726 Ry
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estimated scf accuracy < 0.00053575 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 2.44E-06, avg # of iterations = 3.9
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total cpu time spent up to now is 0.2 secs
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total energy = -52.38171697 Ry
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estimated scf accuracy < 0.00003391 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 1.54E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 0.2 secs
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total energy = -52.38172368 Ry
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estimated scf accuracy < 0.00000919 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 4.18E-08, avg # of iterations = 3.8
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172565 Ry
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estimated scf accuracy < 0.00000055 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 2.52E-09, avg # of iterations = 3.9
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172580 Ry
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estimated scf accuracy < 0.00000009 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 4.19E-10, avg # of iterations = 3.9
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172583 Ry
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estimated scf accuracy < 4.6E-09 Ry
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iteration # 10 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 2.08E-11, avg # of iterations = 3.9
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172583 Ry
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estimated scf accuracy < 2.3E-10 Ry
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iteration # 11 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 1.05E-12, avg # of iterations = 4.0
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172583 Ry
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estimated scf accuracy < 2.7E-11 Ry
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iteration # 12 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 1.23E-13, avg # of iterations = 3.8
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172583 Ry
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estimated scf accuracy < 2.3E-12 Ry
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iteration # 13 ecut= 20.00 Ry beta= 0.70
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CG style diagonalization
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ethr = 1.00E-13, avg # of iterations = 3.1
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total cpu time spent up to now is 0.3 secs
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total energy = -52.38172583 Ry
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estimated scf accuracy < 2.3E-13 Ry
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iteration # 14 ecut= 20.00 Ry beta= 0.70
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CG 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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total energy = -52.38172583 Ry
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estimated scf accuracy < 6.4E-14 Ry
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iteration # 15 ecut= 20.00 Ry beta= 0.70
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CG 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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total energy = -52.38172583 Ry
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estimated scf accuracy < 2.2E-15 Ry
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iteration # 16 ecut= 20.00 Ry beta= 0.70
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CG 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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total energy = -52.38172583 Ry
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estimated scf accuracy < 1.3E-15 Ry
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iteration # 17 ecut= 20.00 Ry beta= 0.70
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CG 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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total energy = -52.38172583 Ry
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estimated scf accuracy < 1.1E-15 Ry
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iteration # 18 ecut= 20.00 Ry beta= 0.70
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CG 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 = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
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-15.4526 -9.5251 -9.0700 -7.9078 -4.7145 -4.0583 -3.6288 -2.6583
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-1.5299 -1.2560 0.2955
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highest occupied level (ev): 0.2955
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! total energy = -52.38172583 Ry
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estimated scf accuracy < 5.2E-16 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -33.80764584 Ry
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hartree contribution = 24.47628137 Ry
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xc contribution = -18.39563172 Ry
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ewald contribution = -24.65472964 Ry
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convergence has been achieved in 18 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.09743966 0.01287428 -0.03638230
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atom 2 type 1 force = 0.02396834 -0.01957455 0.00038467
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atom 3 type 1 force = -0.02106323 0.02354101 -0.00297430
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atom 4 type 1 force = -0.07458102 0.02397763 -0.00482522
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atom 5 type 1 force = -0.01204818 -0.00435800 -0.00890920
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atom 6 type 1 force = -0.00229308 -0.01546522 -0.00006131
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atom 7 type 2 force = -0.03637554 -0.05886368 0.11130008
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atom 8 type 2 force = -0.02247037 0.07642916 0.01759832
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atom 9 type 2 force = 0.02200561 -0.02055033 -0.06632893
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atom 10 type 2 force = 0.02541782 -0.01801031 -0.00980182
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Total force = 0.223162 Total SCF correction = 0.000000
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Writing all to output data dir ./pwscf.save/ :
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XML data file, charge density, pseudopotentials, collected wavefunctions
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init_run : 0.09s CPU 0.11s WALL ( 1 calls)
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electrons : 0.13s CPU 0.16s 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 : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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hinit0 : 0.06s CPU 0.08s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.07s CPU 0.08s WALL ( 18 calls)
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sum_band : 0.02s CPU 0.02s WALL ( 18 calls)
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v_of_rho : 0.04s CPU 0.04s WALL ( 19 calls)
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newd : 0.01s CPU 0.01s WALL ( 19 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 18 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 37 calls)
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rcgdiagg : 0.06s CPU 0.07s WALL ( 18 calls)
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wfcrot : 0.01s CPU 0.01s WALL ( 18 calls)
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Called by *cgdiagg:
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h_psi : 0.04s CPU 0.04s WALL ( 602 calls)
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s_psi : 0.00s CPU 0.01s WALL ( 1186 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 602 calls)
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vloc_psi : 0.03s CPU 0.03s WALL ( 602 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 602 calls)
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hs_1psi : 0.04s CPU 0.05s WALL ( 584 calls)
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s_1psi : 0.01s CPU 0.01s WALL ( 584 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 1208 calls)
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fft : 0.02s CPU 0.03s WALL ( 173 calls)
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ffts : 0.00s CPU 0.00s WALL ( 18 calls)
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fftw : 0.02s CPU 0.03s WALL ( 1502 calls)
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Parallel routines
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PWSCF : 0.31s CPU 0.36s WALL
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This run was terminated on: 10:46:12 14Aug2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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