mirror of https://gitlab.com/QEF/q-e.git
1002 lines
34 KiB
Plaintext
1002 lines
34 KiB
Plaintext
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Program PWSCF v.6.3rc starts on 23Jun2018 at 18:28:55
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), 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 b3lyp-h2o.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
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EXX-fraction = 0.20
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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EXX: grid of k+q points same as grid of k-points
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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 917 917 227 41757 41757 5201
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Max 920 920 230 41764 41764 5206
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Sum 3673 3673 917 167037 167037 20815
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (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 = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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cutoff for Fock operator = 160.0000 Ry
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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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Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
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EXX-fraction = 0.20
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nstep = 50
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celldm(1)= 12.000000 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 O read from file:
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/home/giannozz/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
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MD5 check sum: 7cef3b6ce56b2ce126b049677f984e02
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Pseudo is Norm-conserving, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 285 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for H read from file:
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/home/giannozz/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
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MD5 check sum: 1a3a213f4d5cd54e5c4bfa2599a500cd
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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 243 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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O 6.00 16.00000 O ( 1.00)
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H 1.00 1.00000 H ( 1.00)
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2 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 O tau( 1) = ( 0.0008250 0.0008250 0.0000000 )
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2 H tau( 2) = ( 0.1527083 -0.0186917 -0.0000083 )
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3 H tau( 3) = ( -0.0186917 0.1527083 0.0000167 )
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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: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 22.82 MB
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Estimated total dynamical RAM > 91.30 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004488
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starting charge 7.99998, renormalised to 8.00000
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negative rho (up, down): 4.488E-03 0.000E+00
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Starting wfcs are 6 randomized atomic wfcs
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total cpu time spent up to now is 0.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 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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negative rho (up, down): 1.186E-03 0.000E+00
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total cpu time spent up to now is 1.5 secs
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total energy = -34.18996899 Ry
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Harris-Foulkes estimate = -34.58274455 Ry
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estimated scf accuracy < 0.51961729 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.50E-03, avg # of iterations = 3.0
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negative rho (up, down): 5.384E-04 0.000E+00
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total cpu time spent up to now is 2.0 secs
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total energy = -34.29499797 Ry
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Harris-Foulkes estimate = -34.57095071 Ry
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estimated scf accuracy < 0.59039715 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.50E-03, avg # of iterations = 2.0
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negative rho (up, down): 7.066E-05 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -34.41794554 Ry
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Harris-Foulkes estimate = -34.41932175 Ry
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estimated scf accuracy < 0.00567357 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.09E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.439E-08 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -34.41932251 Ry
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Harris-Foulkes estimate = -34.41951905 Ry
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estimated scf accuracy < 0.00069798 Ry
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iteration # 5 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.72E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.360E-07 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -34.41936496 Ry
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Harris-Foulkes estimate = -34.41938929 Ry
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estimated scf accuracy < 0.00005076 Ry
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iteration # 6 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.35E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 4.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-24.5786 -12.5517 -8.7779 -6.7530
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highest occupied level (ev): -6.7530
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! total energy = -34.41937554 Ry
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Harris-Foulkes estimate = -34.41937461 Ry
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estimated scf accuracy < 0.00000040 Ry
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convergence has been achieved in 6 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 29447 G-vectors FFT dimensions: ( 50, 50, 50)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 4.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.35E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 5.3 secs
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total energy = -34.37294779 Ry
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Harris-Foulkes estimate = -34.37306336 Ry
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estimated scf accuracy < 0.00019959 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.49E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 5.9 secs
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total energy = -34.37295484 Ry
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Harris-Foulkes estimate = -34.37297822 Ry
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estimated scf accuracy < 0.00003373 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.22E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 6.4 secs
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total energy = -34.37296174 Ry
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Harris-Foulkes estimate = -34.37296905 Ry
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estimated scf accuracy < 0.00001149 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.44E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 7.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.1058 -13.9565 -10.2225 -8.1789
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highest occupied level (ev): -8.1789
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! total energy = -34.37296378 Ry
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Harris-Foulkes estimate = -34.37296404 Ry
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estimated scf accuracy < 9.0E-09 Ry
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -34.37302752 Ry
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Harris-Foulkes estimate = -34.37302778 Ry
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est. exchange err (dexx) = 0.00006374 Ry
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- averaged Fock potential = 3.13065895 Ry
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+ Fock energy (ACE) = -1.56673635 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 7.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.44E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 7.7 secs
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total energy = -34.37303106 Ry
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Harris-Foulkes estimate = -34.37303298 Ry
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estimated scf accuracy < 0.00000163 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.04E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 8.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.0994 -13.9481 -10.2168 -8.1726
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highest occupied level (ev): -8.1726
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! total energy = -34.37303093 Ry
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Harris-Foulkes estimate = -34.37303165 Ry
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estimated scf accuracy < 0.00000063 Ry
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convergence has been achieved in 2 iterations
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Using ACE for calculation of exact exchange
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!! total energy = -34.37303130 Ry
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Harris-Foulkes estimate = -34.37303202 Ry
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est. exchange err (dexx) = 0.00000037 Ry
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- averaged Fock potential = 3.13359984 Ry
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+ Fock energy (ACE) = -1.56686387 Ry
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EXX self-consistency reached
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.01830063 0.01830063 0.00000000
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atom 2 type 2 force = -0.02127878 0.00297815 0.00000179
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atom 3 type 2 force = 0.00297815 -0.02127878 -0.00000179
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Total force = 0.039914 Total SCF correction = 0.000515
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -8.29
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-0.00005935 0.00000158 0.00000000 -8.73 0.23 0.00
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0.00000158 -0.00005935 -0.00000000 0.23 -8.73 -0.00
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0.00000000 -0.00000000 -0.00005032 0.00 -0.00 -7.40
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -34.3730313012 Ry
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new trust radius = 0.0258810025 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (bohr)
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O 0.028200632 0.028200632 0.000000000
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H 1.811221220 -0.221321853 -0.000098209
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H -0.221321853 1.811221220 0.000198209
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Writing output data file pwscf.save/
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Check: negative starting charge= -0.004488
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004489
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negative rho (up, down): 1.877E-03 0.000E+00
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total cpu time spent up to now is 9.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 5.0
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negative rho (up, down): 2.780E-04 0.000E+00
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total cpu time spent up to now is 10.2 secs
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total energy = -35.93748858 Ry
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Harris-Foulkes estimate = -35.93631062 Ry
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estimated scf accuracy < 0.00076048 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.51E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.252E-04 0.000E+00
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total cpu time spent up to now is 10.8 secs
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total energy = -35.93794317 Ry
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Harris-Foulkes estimate = -35.93802328 Ry
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estimated scf accuracy < 0.00055627 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.95E-06, avg # of iterations = 2.0
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negative rho (up, down): 3.751E-07 0.000E+00
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total cpu time spent up to now is 11.3 secs
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total energy = -35.93815558 Ry
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Harris-Foulkes estimate = -35.93805828 Ry
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estimated scf accuracy < 0.00000172 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.15E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 11.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.3204 -14.2308 -10.2109 -8.2299
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highest occupied level (ev): -8.2299
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! total energy = -35.93815867 Ry
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Harris-Foulkes estimate = -35.93815830 Ry
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estimated scf accuracy < 0.00000013 Ry
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -34.37313097 Ry
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Harris-Foulkes estimate = -34.37313060 Ry
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est. exchange err (dexx) = 0.00183616 Ry
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- averaged Fock potential = 3.13970393 Ry
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+ Fock energy (ACE) = -1.57467623 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 12.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.15E-08, avg # of iterations = 4.0
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total cpu time spent up to now is 12.7 secs
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total energy = -34.37323123 Ry
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Harris-Foulkes estimate = -34.37329451 Ry
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estimated scf accuracy < 0.00008398 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.05E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 13.3 secs
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total energy = -34.37324864 Ry
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Harris-Foulkes estimate = -34.37325052 Ry
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estimated scf accuracy < 0.00000300 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.75E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 13.8 secs
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total energy = -34.37324946 Ry
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Harris-Foulkes estimate = -34.37325014 Ry
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estimated scf accuracy < 0.00000118 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 14.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.3103 -14.2235 -10.2040 -8.2145
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highest occupied level (ev): -8.2145
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! total energy = -34.37324973 Ry
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Harris-Foulkes estimate = -34.37324970 Ry
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estimated scf accuracy < 9.0E-09 Ry
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -34.37325859 Ry
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Harris-Foulkes estimate = -34.37325856 Ry
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est. exchange err (dexx) = 0.00000886 Ry
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- averaged Fock potential = 3.14999035 Ry
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+ Fock energy (ACE) = -1.57532298 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 14.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 15.0 secs
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|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.3133 -14.2260 -10.2044 -8.2146
|
|
|
|
highest occupied level (ev): -8.2146
|
|
|
|
! total energy = -34.37325919 Ry
|
|
Harris-Foulkes estimate = -34.37325962 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -34.37325932 Ry
|
|
Harris-Foulkes estimate = -34.37325975 Ry
|
|
est. exchange err (dexx) = 0.00000013 Ry
|
|
- averaged Fock potential = 3.15074112 Ry
|
|
+ Fock energy (ACE) = -1.57541827 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01532590 -0.01532590 0.00000000
|
|
atom 2 type 2 force = 0.01550523 -0.00017933 -0.00000026
|
|
atom 3 type 2 force = -0.00017933 0.01550523 0.00000026
|
|
|
|
Total force = 0.030833 Total SCF correction = 0.003181
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -4.32
|
|
-0.00001972 -0.00000741 -0.00000000 -2.90 -1.09 -0.00
|
|
-0.00000741 -0.00001972 0.00000000 -1.09 -2.90 0.00
|
|
-0.00000000 0.00000000 -0.00004873 -0.00 0.00 -7.17
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -34.3730313012 Ry
|
|
energy new = -34.3732593222 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0121959577 bohr
|
|
new conv_thr = 0.0000000228 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.019576788 0.019576788 0.000000000
|
|
H 1.819938465 -0.221415253 -0.000098354
|
|
H -0.221415253 1.819938465 0.000198354
|
|
|
|
|
|
|
|
Writing output data file pwscf.save/
|
|
Check: negative starting charge= -0.004489
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004488
|
|
|
|
negative rho (up, down): 5.065E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 7.015E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -35.94840582 Ry
|
|
Harris-Foulkes estimate = -35.94793828 Ry
|
|
estimated scf accuracy < 0.00013029 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.101E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -35.94847131 Ry
|
|
Harris-Foulkes estimate = -35.94849189 Ry
|
|
estimated scf accuracy < 0.00008409 Ry
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.05E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.250E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -35.94850070 Ry
|
|
Harris-Foulkes estimate = -35.94849054 Ry
|
|
estimated scf accuracy < 0.00000052 Ry
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.51E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 18.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.2174 -14.0936 -10.2120 -8.1892
|
|
|
|
highest occupied level (ev): -8.1892
|
|
|
|
! total energy = -35.94850234 Ry
|
|
Harris-Foulkes estimate = -35.94850122 Ry
|
|
estimated scf accuracy < 9.4E-09 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -34.37348355 Ry
|
|
Harris-Foulkes estimate = -34.37348243 Ry
|
|
est. exchange err (dexx) = 0.00039948 Ry
|
|
- averaged Fock potential = 3.14704153 Ry
|
|
+ Fock energy (ACE) = -1.57202274 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.51E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
total energy = -34.37350547 Ry
|
|
Harris-Foulkes estimate = -34.37351842 Ry
|
|
estimated scf accuracy < 0.00001749 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.8 secs
|
|
|
|
total energy = -34.37350904 Ry
|
|
Harris-Foulkes estimate = -34.37350924 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
total energy = -34.37350911 Ry
|
|
Harris-Foulkes estimate = -34.37350914 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.2211 -14.0975 -10.2169 -8.1960
|
|
|
|
highest occupied level (ev): -8.1960
|
|
|
|
! total energy = -34.37350912 Ry
|
|
Harris-Foulkes estimate = -34.37350912 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -34.37351101 Ry
|
|
Harris-Foulkes estimate = -34.37351101 Ry
|
|
est. exchange err (dexx) = 0.00000189 Ry
|
|
- averaged Fock potential = 3.14379570 Ry
|
|
+ Fock energy (ACE) = -1.57177485 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 21.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
|
|
total energy = -34.37351116 Ry
|
|
Harris-Foulkes estimate = -34.37351123 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 22.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.2214 -14.0977 -10.2170 -8.1967
|
|
|
|
highest occupied level (ev): -8.1967
|
|
|
|
! total energy = -34.37351117 Ry
|
|
Harris-Foulkes estimate = -34.37351118 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -34.37351118 Ry
|
|
Harris-Foulkes estimate = -34.37351120 Ry
|
|
est. exchange err (dexx) = 0.00000002 Ry
|
|
- averaged Fock potential = 3.14353435 Ry
|
|
+ Fock energy (ACE) = -1.57175952 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00036069 0.00036069 0.00000000
|
|
atom 2 type 2 force = -0.00115935 0.00079866 -0.00000085
|
|
atom 3 type 2 force = 0.00079866 -0.00115935 0.00000085
|
|
|
|
Total force = 0.002055 Total SCF correction = 0.000083
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -6.02
|
|
-0.00003682 -0.00000360 -0.00000000 -5.42 -0.53 -0.00
|
|
-0.00000360 -0.00003682 0.00000000 -0.53 -5.42 0.00
|
|
-0.00000000 0.00000000 -0.00004917 -0.00 0.00 -7.23
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -34.3732593222 Ry
|
|
energy new = -34.3735111812 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0010734126 bohr
|
|
new conv_thr = 0.0000000116 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.019572557 0.019572557 0.000000000
|
|
H 1.819181566 -0.220654123 -0.000099172
|
|
H -0.220654123 1.819181566 0.000199172
|
|
|
|
|
|
|
|
Writing output data file pwscf.save/
|
|
Check: negative starting charge= -0.004488
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004487
|
|
|
|
negative rho (up, down): 3.061E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.496E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.2 secs
|
|
|
|
total energy = -35.94527118 Ry
|
|
Harris-Foulkes estimate = -35.94526671 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.06E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 8.086E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
|
|
total energy = -35.94527188 Ry
|
|
Harris-Foulkes estimate = -35.94527134 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 25.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.2278 -14.1007 -10.2205 -8.1986
|
|
|
|
highest occupied level (ev): -8.1986
|
|
|
|
! total energy = -35.94527242 Ry
|
|
Harris-Foulkes estimate = -35.94527192 Ry
|
|
estimated scf accuracy < 3.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -34.37351306 Ry
|
|
Harris-Foulkes estimate = -34.37351256 Ry
|
|
est. exchange err (dexx) = 0.00000016 Ry
|
|
- averaged Fock potential = 3.14369860 Ry
|
|
+ Fock energy (ACE) = -1.57193925 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-09, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.53E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 26.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.2278 -14.1006 -10.2203 -8.1983
|
|
|
|
highest occupied level (ev): -8.1983
|
|
|
|
! total energy = -34.37351308 Ry
|
|
Harris-Foulkes estimate = -34.37351308 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -34.37351308 Ry
|
|
Harris-Foulkes estimate = -34.37351308 Ry
|
|
est. exchange err (dexx) = 2.2E-09 Ry
|
|
- averaged Fock potential = 3.14389297 Ry
|
|
+ Fock energy (ACE) = -1.57195373 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00038304 -0.00038304 0.00000000
|
|
atom 2 type 2 force = -0.00014848 0.00053153 -0.00000019
|
|
atom 3 type 2 force = 0.00053153 -0.00014848 0.00000019
|
|
|
|
Total force = 0.000950 Total SCF correction = 0.000178
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -5.93
|
|
-0.00003585 -0.00000403 -0.00000000 -5.27 -0.59 -0.00
|
|
-0.00000403 -0.00003585 0.00000000 -0.59 -5.27 0.00
|
|
-0.00000000 0.00000000 -0.00004915 -0.00 0.00 -7.23
|
|
|
|
|
|
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 = -34.3735130807 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.019572557 0.019572557 0.000000000
|
|
H 1.819181566 -0.220654123 -0.000099172
|
|
H -0.220654123 1.819181566 0.000199172
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save/
|
|
|
|
init_run : 0.38s CPU 0.65s WALL ( 1 calls)
|
|
electrons : 13.37s CPU 19.93s WALL ( 11 calls)
|
|
update_pot : 0.93s CPU 1.45s WALL ( 3 calls)
|
|
forces : 0.36s CPU 0.54s WALL ( 4 calls)
|
|
stress : 0.93s CPU 1.61s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.25s CPU 0.43s WALL ( 1 calls)
|
|
hinit0 : 0.06s CPU 0.12s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.52s CPU 5.44s WALL ( 37 calls)
|
|
sum_band : 1.67s CPU 2.47s WALL ( 37 calls)
|
|
v_of_rho : 8.00s CPU 11.66s WALL ( 40 calls)
|
|
mix_rho : 0.69s CPU 0.98s WALL ( 37 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 75 calls)
|
|
regterg : 3.47s CPU 5.35s WALL ( 37 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.32s CPU 5.10s WALL ( 127 calls)
|
|
g_psi : 0.01s CPU 0.02s WALL ( 89 calls)
|
|
rdiaghg : 0.02s CPU 0.02s WALL ( 114 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.26s CPU 5.00s WALL ( 127 calls)
|
|
h_psi:calbec : 0.04s CPU 0.11s WALL ( 127 calls)
|
|
vloc_psi : 3.20s CPU 4.87s WALL ( 127 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 127 calls)
|
|
|
|
General routines
|
|
calbec : 0.11s CPU 0.24s WALL ( 307 calls)
|
|
fft : 4.83s CPU 7.44s WALL ( 344 calls)
|
|
ffts : 0.46s CPU 0.68s WALL ( 37 calls)
|
|
fftw : 3.23s CPU 5.14s WALL ( 564 calls)
|
|
fftc : 0.69s CPU 1.33s WALL ( 208 calls)
|
|
fftcw : 0.21s CPU 0.40s WALL ( 104 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.12s CPU 1.34s WALL ( 1257 calls)
|
|
fft_scatt_yz : 4.82s CPU 9.29s WALL ( 1257 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.14s CPU 0.21s WALL ( 11 calls)
|
|
vexx : 0.92s CPU 1.56s WALL ( 11 calls)
|
|
matcalc : 0.06s CPU 0.12s WALL ( 160 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
vexxace : 0.08s CPU 0.14s WALL ( 128 calls)
|
|
aceinit : 0.93s CPU 1.57s WALL ( 11 calls)
|
|
|
|
PWSCF : 17.39s CPU 26.98s WALL
|
|
|
|
|
|
This run was terminated on: 18:29:22 23Jun2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|