mirror of https://gitlab.com/QEF/q-e.git
472 lines
17 KiB
Plaintext
472 lines
17 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 19May2021 at 22:22:24
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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 1 processors
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MPI processes distributed on 1 nodes
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Using CP units for velocities
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
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Cannot open trajectory file. I can calculate only a single step from input file
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1281 1281 325 34265 34265 4337
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Using Slab Decomposition
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bravais-lattice index = 1
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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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 = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-11
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 0.0E+00
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force convergence thresh. = 0.0E+00
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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nstep = 50
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celldm(1)= 10.000000 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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../../pseudo/H.pbe-vbc.UPF
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MD5 check sum: 65927ac6c32861be1224e6d13a099887
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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 325 points, 0 beta functions with:
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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbe-mt.UPF
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MD5 check sum: 9f08e35405c7f04ae91f5f46c062ee95
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Pseudo is Norm-conserving, Zval = 6.0
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Generated using Fritz-Haber code, data in Abinit PP tables
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Using radial grid of 473 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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O 6.00 16.00000 O ( 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) = ( 0.0995299 0.1037136 0.0407891 )
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2 H tau( 2) = ( -0.0894502 -0.0615212 -0.1027043 )
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3 O tau( 3) = ( -0.0100797 -0.0422112 0.0619152 )
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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: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 16.39 MB
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Initial potential from superposition of free atoms
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starting charge 7.99997, renormalised to 8.00000
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negative rho (up, down): 2.695E-04 0.000E+00
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Starting wfcs are 18 randomized atomic wfcs
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charge density from previous step
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negative rho (up, down): 2.695E-04 0.000E+00
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-03, avg # of iterations = 3.0
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negative rho (up, down): 5.827E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -33.99860266 Ry
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estimated scf accuracy < 0.32513027 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.06E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.209E-05 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -34.06031743 Ry
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estimated scf accuracy < 0.24566603 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.07E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -34.11325802 Ry
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estimated scf accuracy < 0.00454300 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.513E-08 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -34.11393481 Ry
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estimated scf accuracy < 0.00007461 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.33E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -34.11394954 Ry
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estimated scf accuracy < 0.00000568 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.10E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -34.11395028 Ry
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estimated scf accuracy < 0.00000016 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.05E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 0.9 secs
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total energy = -34.11395033 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.52E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -34.11395034 Ry
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estimated scf accuracy < 9.9E-10 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.23E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 1.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-24.7828 -12.0651 -8.4404 -6.1676
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highest occupied level (ev): -6.1676
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! total energy = -34.11395034 Ry
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estimated scf accuracy < 5.1E-12 Ry
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convergence has been achieved in 9 iterations
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charge density from previous step
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total cpu time spent up to now is 1.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-07, avg # of iterations = 5.0
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total cpu time spent up to now is 1.1 secs
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total energy = -34.11336181 Ry
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estimated scf accuracy < 0.00225072 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.81E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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total energy = -34.11392760 Ry
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estimated scf accuracy < 0.00010093 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -34.11394939 Ry
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estimated scf accuracy < 0.00000176 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.20E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -34.11394985 Ry
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estimated scf accuracy < 0.00000076 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.46E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = -34.11394999 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 1.5 secs
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total energy = -34.11395000 Ry
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estimated scf accuracy < 6.3E-10 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.83E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -34.11395000 Ry
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estimated scf accuracy < 1.8E-11 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.27E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-24.7828 -12.0651 -8.4404 -6.1676
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highest occupied level (ev): -6.1676
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! total energy = -34.11395000 Ry
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estimated scf accuracy < 1.4E-12 Ry
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convergence has been achieved in 8 iterations
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ROUTINE_ZERO BEGINNING
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check_charge 4.0000000000000249
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zero_current : 0.05s CPU 0.05s WALL ( 1 calls)
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ZERO CURRENT CALCULATED
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routine_zero : 0.05s CPU 0.05s WALL ( 1 calls)
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calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
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IONIC CURRENT CALCULATED
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charge density from previous step
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total cpu time spent up to now is 1.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-07, avg # of iterations = 5.0
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total cpu time spent up to now is 1.8 secs
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total energy = -34.11336110 Ry
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estimated scf accuracy < 0.00225083 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.81E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -34.11392693 Ry
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estimated scf accuracy < 0.00010094 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -34.11394872 Ry
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estimated scf accuracy < 0.00000176 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.20E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -34.11394918 Ry
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estimated scf accuracy < 0.00000076 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.46E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.1 secs
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total energy = -34.11394932 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 2.2 secs
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total energy = -34.11394932 Ry
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estimated scf accuracy < 6.3E-10 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.82E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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total energy = -34.11394932 Ry
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estimated scf accuracy < 1.8E-11 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.26E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-24.7828 -12.0651 -8.4404 -6.1676
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highest occupied level (ev): -6.1676
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! total energy = -34.11394932 Ry
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estimated scf accuracy < 1.4E-12 Ry
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convergence has been achieved in 8 iterations
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charge density from previous step
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BEGIN: HARTREE & KOHN
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check_charge 4.0000000000001217
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check_charge 3.9999999999999982
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check_charge 4.0000000000000249
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hartree_curr : 0.02s CPU 0.03s WALL ( 1 calls)
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HARTREE CURRENT CALCULATED
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xc_current : 0.01s CPU 0.01s WALL ( 1 calls)
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X-C CURRENT CALCULATED
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charge density from previous step
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project : 0.14s CPU 0.18s WALL ( 1 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 1 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 1 calls)
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KOHN POLARIZATION 1 COMPLETED
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project : 0.30s CPU 0.37s WALL ( 2 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 2 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 2 calls)
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KOHN POLARIZATION 2 COMPLETED
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project : 0.45s CPU 0.54s WALL ( 3 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 3 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 3 calls)
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KOHN POLARIZATION 3 COMPLETED
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kohn_current : 0.50s CPU 0.61s WALL ( 1 calls)
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KOHN CURRENT CALCULATED
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total energy current: -0.498794033688E+00 -0.499808186692E+00 -0.500010054687E+00
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center of mass velocity of type 1: 0.200000000000E-01 0.200000000000E-01 0.200000000000E-01
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center of mass velocity of type 2: 0.200000000000E-01 0.200000000000E-01 0.200000000000E-01
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Finished reading trajectory at step 0
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init_run : 0.11s CPU 0.14s WALL ( 1 calls)
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electrons : 1.52s CPU 1.87s WALL ( 3 calls)
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update_pot : 0.18s CPU 0.23s WALL ( 5 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
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potinit : 0.04s CPU 0.05s WALL ( 1 calls)
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hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.44s CPU 0.50s WALL ( 25 calls)
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sum_band : 0.17s CPU 0.19s WALL ( 27 calls)
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v_of_rho : 1.03s CPU 1.30s WALL ( 31 calls)
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mix_rho : 0.08s CPU 0.13s WALL ( 25 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.03s WALL ( 56 calls)
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regterg : 0.42s CPU 0.47s WALL ( 25 calls)
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Called by *egterg:
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rdiaghg : 0.00s CPU 0.00s WALL ( 81 calls)
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h_psi : 0.78s CPU 0.92s WALL ( 166 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 58 calls)
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Called by h_psi:
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h_psi:calbec : 0.03s CPU 0.04s WALL ( 166 calls)
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vloc_psi : 0.73s CPU 0.85s WALL ( 166 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 166 calls)
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General routines
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calbec : 0.05s CPU 0.06s WALL ( 270 calls)
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fft : 0.39s CPU 0.46s WALL ( 247 calls)
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ffts : 0.05s CPU 0.07s WALL ( 34 calls)
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fftw : 0.74s CPU 0.86s WALL ( 722 calls)
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Parallel routines
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PWSCF : 2.51s CPU 3.05s WALL
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This run was terminated on: 22:22:27 19May2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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