mirror of https://gitlab.com/QEF/q-e.git
1065 lines
34 KiB
Plaintext
1065 lines
34 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 10Feb2021 at 10: 9:35
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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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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from beef.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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**************************************************************************
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Initializing libbeef V0.1.2 with the BEEF-vdW functional.
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Citation: Wellendorff et al., PRB 85, 235149 (2012).
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**************************************************************************
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= BEEF-VDW
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( 1 4 43 14 2 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 40 40 15 362 362 82
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Max 41 41 16 366 366 83
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Sum 163 163 61 1459 1459 331
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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 = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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scf convergence threshold = 1.0E-06
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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.= 1.0E-04
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force convergence thresh. = 1.0E-03
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Exchange-correlation= BEEF-VDW
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( 1 4 43 14 2 0 0)
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nstep = 50
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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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/home/giannozz/espresso/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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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 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 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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6 Sym. Ops. (no inversion) found
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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) = ( 0.2600000 0.2600000 0.2600000 )
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number of k points= 30
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0468750
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0468750
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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k( 11) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250
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k( 12) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0468750
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k( 13) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0468750
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k( 14) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0468750
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k( 15) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0468750
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k( 16) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0468750
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k( 17) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750
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k( 18) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0468750
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k( 19) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
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k( 20) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0937500
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k( 21) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0937500
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k( 22) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0937500
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k( 23) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0937500
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k( 24) = ( -0.1250000 0.3750000 0.6250000), wk = 0.0937500
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k( 25) = ( -0.6250000 0.1250000 0.3750000), wk = 0.0937500
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k( 26) = ( -0.8750000 0.1250000 0.1250000), wk = 0.0468750
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k( 27) = ( -0.1250000 -0.8750000 -0.1250000), wk = 0.0468750
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k( 28) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250
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k( 29) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0468750
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k( 30) = ( 0.3750000 0.3750000 1.1250000), wk = 0.0468750
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.37 MB
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Estimated total dynamical RAM > 1.47 MB
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 10.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.99E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 10.3 secs
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total energy = -15.99304974 Ry
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estimated scf accuracy < 0.06970204 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.71E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 10.4 secs
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total energy = -15.99525880 Ry
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estimated scf accuracy < 0.00385455 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.82E-05, avg # of iterations = 1.6
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total cpu time spent up to now is 10.4 secs
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total energy = -15.99555303 Ry
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estimated scf accuracy < 0.00007025 Ry
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iteration # 4 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.78E-07, avg # of iterations = 2.9
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total cpu time spent up to now is 10.5 secs
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total energy = -15.99558521 Ry
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estimated scf accuracy < 0.00000132 Ry
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iteration # 5 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.65E-08, avg # of iterations = 4.7
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total cpu time spent up to now is 10.7 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.6822 4.3196 5.4549 6.1242
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-4.6443 1.2967 3.6637 5.4406
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.4256 -0.7981 3.6269 4.6177
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-5.1626 2.7837 4.5557 4.9648
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-4.1149 1.0939 3.2367 3.9277
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-2.4219 -0.9585 2.1487 2.9752
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-3.7685 0.5160 2.6140 3.9404
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-2.6158 -0.7944 2.4830 3.4234
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k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-4.1801 0.0225 4.6392 5.2166
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k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
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-2.9001 -0.7376 2.0089 4.2523
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.6881 4.7991 5.4973 5.4973
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k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-4.6633 1.4140 3.9064 4.9646
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k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
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-4.6928 1.7168 3.6014 5.0310
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k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.4228 -0.8212 4.0336 4.2106
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.6274 -0.3052 3.6283 4.3071
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k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-5.1556 2.6687 4.4985 5.1986
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-5.1749 3.1329 4.5459 4.5902
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k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
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-4.1478 1.3219 3.2700 3.6712
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k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
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-4.0996 0.9612 3.6440 3.6785
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k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
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-2.4374 -0.9012 1.9673 3.1033
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k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
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-2.5978 -0.6026 1.9815 2.9493
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k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
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-2.3671 -1.0082 1.8658 3.2622
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k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.6598 0.0940 2.6024 4.3242
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k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.7047 0.2107 2.8581 3.9207
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k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
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-3.6598 0.0496 2.7849 4.1685
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k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
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-2.6033 -0.8415 2.7710 3.1901
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k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
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-2.6913 -0.6584 2.6414 3.1987
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-4.2822 0.4316 4.7725 4.7725
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k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
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-3.1111 -0.2349 1.9711 3.9741
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k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
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-2.9829 -0.6143 2.2486 3.9412
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highest occupied level (ev): 6.1242
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! total energy = -15.99558693 Ry
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estimated scf accuracy < 0.00000040 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.78610010 Ry
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hartree contribution = 1.15004295 Ry
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xc contribution = -5.03891104 Ry
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ewald contribution = -16.89281894 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.02594098 0.02594098 0.02594098
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atom 2 type 1 force = -0.02594098 -0.02594098 -0.02594098
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Total force = 0.063542 Total SCF correction = 0.000014
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -50.17
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-0.00034102 -0.00011508 -0.00011508 -50.17 -16.93 -16.93
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-0.00011508 -0.00034102 -0.00011508 -16.93 -50.17 -16.93
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-0.00011508 -0.00011508 -0.00034102 -16.93 -16.93 -50.17
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BFGS Geometry Optimization
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Energy error = 0.0E+00
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Gradient error = 2.6E-02
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -15.9955869276 Ry
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new trust radius = 0.0449310873 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (alat)
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Si 0.0025432329 0.0025432329 0.0025432329
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Si 0.2574567671 0.2574567671 0.2574567671
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Writing output data file ./pwscf.save/
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 10.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 6.0
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total cpu time spent up to now is 10.8 secs
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total energy = -15.99869121 Ry
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estimated scf accuracy < 0.00006300 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.88E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 10.9 secs
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total energy = -15.99869892 Ry
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estimated scf accuracy < 0.00000504 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.30E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 11.0 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.6772 4.3970 5.5787 5.9070
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-4.6456 1.3685 3.7024 5.3066
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.4418 -0.7374 3.6991 4.5016
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-5.1571 2.8260 4.6490 4.8353
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-4.1086 1.1160 3.3014 3.8438
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-2.4238 -0.9134 2.0717 3.0162
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-3.7248 0.3685 2.6712 4.0072
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-2.6073 -0.7826 2.5379 3.3568
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k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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|
-4.1850 0.0769 4.7605 5.0467
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9262 -0.6583 2.0413 4.1665
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.6802 4.6335 5.6014 5.6014
|
|
|
|
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6551 1.4300 3.8126 5.0796
|
|
|
|
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6698 1.5775 3.6643 5.1146
|
|
|
|
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4407 -0.7491 3.8912 4.3107
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.5459 -0.4893 3.6913 4.3603
|
|
|
|
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1536 2.7628 4.5873 4.9893
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1633 2.9966 4.6117 4.6864
|
|
|
|
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1252 1.2296 3.3103 3.7253
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1011 1.0460 3.5166 3.7115
|
|
|
|
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4311 -0.8848 1.9844 3.0761
|
|
|
|
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.5171 -0.7292 1.9842 3.0068
|
|
|
|
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
|
|
|
|
-2.3973 -0.9378 1.9305 3.1591
|
|
|
|
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6700 0.1583 2.6672 4.1932
|
|
|
|
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6923 0.2184 2.7918 3.9944
|
|
|
|
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
|
|
|
|
-3.6701 0.1349 2.7662 4.1095
|
|
|
|
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6012 -0.8061 2.6764 3.2467
|
|
|
|
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6464 -0.7124 2.6111 3.2511
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.2367 0.2809 4.8299 4.8299
|
|
|
|
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-3.0348 -0.4047 2.0182 4.0353
|
|
|
|
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9670 -0.5957 2.1542 4.0185
|
|
|
|
highest occupied level (ev): 5.9070
|
|
|
|
! total energy = -15.99869948 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 4.78837261 Ry
|
|
hartree contribution = 1.15006245 Ry
|
|
xc contribution = -5.03916631 Ry
|
|
ewald contribution = -16.89796822 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01373686 0.01373686 0.01373686
|
|
atom 2 type 1 force = -0.01373686 -0.01373686 -0.01373686
|
|
|
|
Total force = 0.033648 Total SCF correction = 0.000075
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -52.01
|
|
-0.00035356 -0.00005965 -0.00005965 -52.01 -8.78 -8.78
|
|
-0.00005965 -0.00035356 -0.00005965 -8.78 -52.01 -8.78
|
|
-0.00005965 -0.00005965 -0.00035356 -8.78 -8.78 -52.01
|
|
|
|
Energy error = 3.1E-03
|
|
Gradient error = 1.4E-02
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -15.9955869276 Ry
|
|
energy new = -15.9986994806 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0494241961 bohr
|
|
new conv_thr = 0.0000001374 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.0053407890 0.0053407890 0.0053407890
|
|
Si 0.2546592110 0.2546592110 0.2546592110
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.9
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
total energy = -15.99973731 Ry
|
|
estimated scf accuracy < 0.00008076 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
total energy = -15.99974728 Ry
|
|
estimated scf accuracy < 0.00000604 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.55E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.3 secs
|
|
|
|
total energy = -15.99974803 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.6755 4.4710 5.6781 5.7216
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6522 1.4478 3.7267 5.1831
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4681 -0.6688 3.7576 4.4014
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1552 2.8604 4.6637 4.7927
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1078 1.1317 3.3661 3.7697
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4398 -0.8586 1.9829 3.0690
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6807 0.2010 2.7351 4.0810
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6106 -0.7685 2.5968 3.2946
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.1965 0.1364 4.8628 4.9015
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9648 -0.5671 2.0684 4.0856
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.6750 4.4398 5.7180 5.7180
|
|
|
|
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6509 1.4388 3.7137 5.2122
|
|
|
|
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6488 1.4193 3.7331 5.2069
|
|
|
|
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4681 -0.6671 3.7337 4.4246
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4529 -0.7034 3.7605 4.4173
|
|
|
|
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1557 2.8701 4.6864 4.7562
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1543 2.8379 4.6828 4.7976
|
|
|
|
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1055 1.1163 3.3665 3.7836
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1088 1.1421 3.3378 3.7856
|
|
|
|
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4389 -0.8626 1.9942 3.0617
|
|
|
|
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4259 -0.8851 1.9953 3.0698
|
|
|
|
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
|
|
|
|
-2.4433 -0.8554 2.0022 3.0497
|
|
|
|
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6884 0.2298 2.7355 4.0567
|
|
|
|
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6853 0.2212 2.7190 4.0834
|
|
|
|
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
|
|
|
|
-3.6884 0.2333 2.7207 4.0690
|
|
|
|
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6114 -0.7653 2.5788 3.3083
|
|
|
|
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6049 -0.7785 2.5879 3.3076
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.1891 0.1085 4.8912 4.8912
|
|
|
|
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9491 -0.6025 2.0721 4.1019
|
|
|
|
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9592 -0.5759 2.0539 4.1043
|
|
|
|
highest occupied level (ev): 5.7216
|
|
|
|
! total energy = -15.99974809 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 4.78926016 Ry
|
|
hartree contribution = 1.14998546 Ry
|
|
xc contribution = -5.03927208 Ry
|
|
ewald contribution = -16.89972164 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00196174 -0.00196174 -0.00196174
|
|
atom 2 type 1 force = 0.00196174 0.00196174 0.00196174
|
|
|
|
Total force = 0.004805 Total SCF correction = 0.000109
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -52.84
|
|
-0.00035920 0.00000812 0.00000812 -52.84 1.19 1.19
|
|
0.00000812 -0.00035920 0.00000812 1.19 -52.84 1.19
|
|
0.00000812 0.00000812 -0.00035920 1.19 1.19 -52.84
|
|
|
|
Energy error = 1.0E-03
|
|
Gradient error = 2.0E-03
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -15.9986994806 Ry
|
|
energy new = -15.9997480913 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0061761719 bohr
|
|
new conv_thr = 0.0000000196 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.0049911994 0.0049911994 0.0049911994
|
|
Si 0.2550088006 0.2550088006 0.2550088006
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.9
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-08, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -15.99976713 Ry
|
|
estimated scf accuracy < 0.00000137 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -15.99976731 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.6754 4.4629 5.7035 5.7057
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6510 1.4380 3.7251 5.1969
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4641 -0.6774 3.7523 4.4116
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1551 2.8571 4.6753 4.7838
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1074 1.1304 3.3588 3.7775
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4368 -0.8657 1.9941 3.0621
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6858 0.2223 2.7272 4.0719
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6092 -0.7703 2.5897 3.3017
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.1946 0.1291 4.8836 4.8856
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9592 -0.5786 2.0657 4.0949
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.6753 4.4647 5.7035 5.7035
|
|
|
|
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6510 1.4384 3.7258 5.1954
|
|
|
|
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.6511 1.4394 3.7246 5.1955
|
|
|
|
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4641 -0.6774 3.7535 4.4103
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.4646 -0.6759 3.7520 4.4104
|
|
|
|
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1551 2.8566 4.6741 4.7856
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.1551 2.8583 4.6741 4.7835
|
|
|
|
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1075 1.1312 3.3589 3.7766
|
|
|
|
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-4.1074 1.1300 3.3602 3.7765
|
|
|
|
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4368 -0.8656 1.9936 3.0626
|
|
|
|
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.4373 -0.8646 1.9935 3.0621
|
|
|
|
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
|
|
|
|
-2.4367 -0.8659 1.9933 3.0631
|
|
|
|
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6856 0.2210 2.7274 4.0732
|
|
|
|
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.6856 0.2213 2.7281 4.0720
|
|
|
|
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
|
|
|
|
-3.6856 0.2209 2.7279 4.0727
|
|
|
|
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6092 -0.7704 2.5906 3.3008
|
|
|
|
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.6094 -0.7699 2.5902 3.3008
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.1948 0.1305 4.8838 4.8838
|
|
|
|
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9597 -0.5771 2.0653 4.0938
|
|
|
|
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.9594 -0.5782 2.0663 4.0937
|
|
|
|
highest occupied level (ev): 5.7057
|
|
|
|
! total energy = -15.99976732 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 4.78927962 Ry
|
|
hartree contribution = 1.14997654 Ry
|
|
xc contribution = -5.03926494 Ry
|
|
ewald contribution = -16.89975855 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00015617 0.00015617 0.00015617
|
|
atom 2 type 1 force = -0.00015617 -0.00015617 -0.00015617
|
|
|
|
Total force = 0.000383 Total SCF correction = 0.000008
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -52.85
|
|
-0.00035925 -0.00000076 -0.00000076 -52.85 -0.11 -0.11
|
|
-0.00000076 -0.00035925 -0.00000076 -0.11 -52.85 -0.11
|
|
-0.00000076 -0.00000076 -0.00035925 -0.11 -0.11 -52.85
|
|
|
|
Energy error = 1.9E-05
|
|
Gradient error = 1.6E-04
|
|
|
|
bfgs converged in 4 scf cycles and 3 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -15.9997673195 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.0049911994 0.0049911994 0.0049911994
|
|
Si 0.2550088006 0.2550088006 0.2550088006
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 10.15s CPU 10.19s WALL ( 1 calls)
|
|
electrons : 1.33s CPU 1.43s WALL ( 4 calls)
|
|
update_pot : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
stress : 0.04s CPU 0.05s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 10.11s CPU 10.13s WALL ( 1 calls)
|
|
hinit0 : 0.00s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.23s CPU 1.31s WALL ( 17 calls)
|
|
sum_band : 0.05s CPU 0.06s WALL ( 17 calls)
|
|
v_of_rho : 10.17s CPU 10.19s WALL ( 19 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
vdW_kernel : 10.11s CPU 10.12s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 1290 calls)
|
|
cegterg : 1.21s CPU 1.29s WALL ( 510 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.62s CPU 0.66s WALL ( 1665 calls)
|
|
h_psi : 0.35s CPU 0.37s WALL ( 1845 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1305 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 1845 calls)
|
|
vloc_psi : 0.30s CPU 0.32s WALL ( 1845 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 1845 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 2445 calls)
|
|
fft : 0.04s CPU 0.07s WALL ( 1349 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
fftw : 0.30s CPU 0.33s WALL ( 14868 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 11.58s CPU 11.75s WALL
|
|
|
|
|
|
This run was terminated on: 10: 9:47 10Feb2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|