mirror of https://gitlab.com/QEF/q-e.git
912 lines
31 KiB
Plaintext
912 lines
31 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:16
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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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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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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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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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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 411 274 68 12632 6898 848
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Max 414 276 70 12638 6904 854
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Sum 1649 1101 277 50541 27609 3407
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bravais-lattice index = 0
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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 = 2
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number of atomic types = 2
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number of electrons = 10.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 144.0000 Ry
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convergence threshold = 1.0E-07
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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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/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, 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 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1425 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 1.00000 O ( 1.00)
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C 4.00 1.00000 C ( 1.00)
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8 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 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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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: 25271 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
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Estimated max dynamical RAM per process > 4.68Mb
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Estimated total allocated dynamical RAM > 18.72Mb
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.003742
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starting charge 9.99996, renormalised to 10.00000
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negative rho (up, down): 3.742E-03 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 13.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 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): 5.457E-03 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -43.00569160 Ry
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Harris-Foulkes estimate = -43.13933545 Ry
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estimated scf accuracy < 0.20128604 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.01E-03, avg # of iterations = 4.0
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negative rho (up, down): 1.126E-02 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -42.97205789 Ry
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Harris-Foulkes estimate = -43.22172221 Ry
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estimated scf accuracy < 0.69708829 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.01E-03, avg # of iterations = 3.0
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negative rho (up, down): 4.948E-03 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -43.09499626 Ry
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Harris-Foulkes estimate = -43.09748352 Ry
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estimated scf accuracy < 0.00766219 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.66E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.578E-03 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -43.09571145 Ry
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Harris-Foulkes estimate = -43.09617646 Ry
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estimated scf accuracy < 0.00118649 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.19E-05, avg # of iterations = 3.0
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negative rho (up, down): 4.609E-03 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -43.09622678 Ry
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Harris-Foulkes estimate = -43.09637987 Ry
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estimated scf accuracy < 0.00054793 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.48E-06, avg # of iterations = 1.0
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negative rho (up, down): 4.621E-03 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -43.09619450 Ry
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Harris-Foulkes estimate = -43.09625778 Ry
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estimated scf accuracy < 0.00019545 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.95E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.627E-03 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -43.09625486 Ry
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Harris-Foulkes estimate = -43.09625992 Ry
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estimated scf accuracy < 0.00001725 Ry
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.73E-07, avg # of iterations = 2.0
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negative rho (up, down): 4.628E-03 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -43.09625734 Ry
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Harris-Foulkes estimate = -43.09625774 Ry
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estimated scf accuracy < 0.00000233 Ry
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iteration # 9 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.33E-08, avg # of iterations = 3.0
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negative rho (up, down): 4.628E-03 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -43.09625759 Ry
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Harris-Foulkes estimate = -43.09625769 Ry
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estimated scf accuracy < 0.00000034 Ry
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iteration # 10 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.41E-09, avg # of iterations = 3.0
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negative rho (up, down): 4.628E-03 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -43.09625764 Ry
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Harris-Foulkes estimate = -43.09625770 Ry
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estimated scf accuracy < 0.00000013 Ry
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iteration # 11 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-09, avg # of iterations = 2.0
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negative rho (up, down): 4.627E-03 0.000E+00
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-27.8982 -13.4019 -10.8551 -10.8551 -8.5036
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highest occupied level (ev): -8.5036
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! total energy = -43.09625764 Ry
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Harris-Foulkes estimate = -43.09625767 Ry
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estimated scf accuracy < 0.00000004 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -64.82286139 Ry
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hartree contribution = 33.55249734 Ry
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xc contribution = -9.77009386 Ry
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ewald contribution = -2.05579972 Ry
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convergence has been achieved in 11 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 2 force = -0.21586909 0.00000000 0.00000000
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atom 2 type 1 force = 0.21586909 0.00000000 0.00000000
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Total force = 0.215869 Total SCF correction = 0.000092
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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 = -43.0962576376 Ry
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new trust radius = 0.2158690910 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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C 2.040130909 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file CO.save
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Check: negative starting charge= -0.003742
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.003805
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negative rho (up, down): 4.684E-03 0.000E+00
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total cpu time spent up to now is 1.5 secs
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per-process dynamical memory: 14.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 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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negative rho (up, down): 5.192E-03 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -43.09139545 Ry
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Harris-Foulkes estimate = -43.10567908 Ry
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estimated scf accuracy < 0.02449684 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.45E-04, avg # of iterations = 2.0
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negative rho (up, down): 4.955E-03 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -43.09628192 Ry
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Harris-Foulkes estimate = -43.09715901 Ry
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estimated scf accuracy < 0.00175708 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.76E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.888E-03 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -43.09658665 Ry
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Harris-Foulkes estimate = -43.09671990 Ry
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estimated scf accuracy < 0.00023369 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.34E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.845E-03 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -43.09662054 Ry
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Harris-Foulkes estimate = -43.09671785 Ry
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estimated scf accuracy < 0.00022963 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.30E-06, avg # of iterations = 2.0
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negative rho (up, down): 4.859E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -43.09665960 Ry
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Harris-Foulkes estimate = -43.09666006 Ry
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estimated scf accuracy < 0.00000116 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.16E-08, avg # of iterations = 4.0
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negative rho (up, down): 4.857E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -43.09666294 Ry
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Harris-Foulkes estimate = -43.09666483 Ry
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estimated scf accuracy < 0.00000491 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.16E-08, avg # of iterations = 3.0
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negative rho (up, down): 4.856E-03 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -43.09666358 Ry
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Harris-Foulkes estimate = -43.09666359 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.11E-09, avg # of iterations = 1.0
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negative rho (up, down): 4.856E-03 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -43.09666356 Ry
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Harris-Foulkes estimate = -43.09666359 Ry
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estimated scf accuracy < 0.00000010 Ry
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iteration # 9 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-09, avg # of iterations = 1.0
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negative rho (up, down): 4.856E-03 0.000E+00
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total cpu time spent up to now is 2.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-29.6438 -13.3825 -11.8961 -11.8961 -8.2540
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highest occupied level (ev): -8.2540
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! total energy = -43.09666353 Ry
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Harris-Foulkes estimate = -43.09666356 Ry
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estimated scf accuracy < 0.00000004 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -68.53878253 Ry
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hartree contribution = 35.29197503 Ry
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xc contribution = -9.98620676 Ry
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ewald contribution = 0.13635074 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 2 force = 0.27832570 0.00000000 0.00000000
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atom 2 type 1 force = -0.27832570 0.00000000 0.00000000
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Total force = 0.278326 Total SCF correction = 0.000174
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.0962576376 Ry
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energy new = -43.0966635313 Ry
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CASE: energy _new > energy _old
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new trust radius = 0.1088829449 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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C 2.147117055 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file CO.save
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Check: negative starting charge= -0.003805
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.003773
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negative rho (up, down): 4.842E-03 0.000E+00
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total cpu time spent up to now is 2.2 secs
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per-process dynamical memory: 14.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 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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negative rho (up, down): 4.520E-03 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -43.10821916 Ry
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Harris-Foulkes estimate = -43.11218673 Ry
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estimated scf accuracy < 0.00676019 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.76E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.658E-03 0.000E+00
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total cpu time spent up to now is 2.3 secs
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total energy = -43.10959196 Ry
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Harris-Foulkes estimate = -43.10983997 Ry
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estimated scf accuracy < 0.00050201 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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|
ethr = 5.02E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.677E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -43.10966825 Ry
|
|
Harris-Foulkes estimate = -43.10974309 Ry
|
|
estimated scf accuracy < 0.00013475 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.718E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -43.10970195 Ry
|
|
Harris-Foulkes estimate = -43.10971898 Ry
|
|
estimated scf accuracy < 0.00004377 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.714E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -43.10970922 Ry
|
|
Harris-Foulkes estimate = -43.10970929 Ry
|
|
estimated scf accuracy < 0.00000025 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-09, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 4.716E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -43.10970984 Ry
|
|
Harris-Foulkes estimate = -43.10971032 Ry
|
|
estimated scf accuracy < 0.00000114 Ry
|
|
|
|
iteration # 7 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.716E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.7620 -13.3833 -11.3569 -11.3569 -8.3870
|
|
|
|
highest occupied level (ev): -8.3870
|
|
|
|
! total energy = -43.10971003 Ry
|
|
Harris-Foulkes estimate = -43.10971003 Ry
|
|
estimated scf accuracy < 5.7E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.62245119 Ry
|
|
hartree contribution = 34.39338063 Ry
|
|
xc contribution = -9.87308934 Ry
|
|
ewald contribution = -1.00755013 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = -0.01606318 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.01606318 0.00000000 0.00000000
|
|
|
|
Total force = 0.016063 Total SCF correction = 0.000036
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -43.0962576376 Ry
|
|
energy new = -43.1097100303 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0087535272 bohr
|
|
new conv_thr = 0.0000000161 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.138363528 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file CO.save
|
|
Check: negative starting charge= -0.003773
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.003775
|
|
|
|
negative rho (up, down): 4.717E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
per-process dynamical memory: 14.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.739E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -43.10975503 Ry
|
|
Harris-Foulkes estimate = -43.10977925 Ry
|
|
estimated scf accuracy < 0.00004173 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.729E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -43.10976393 Ry
|
|
Harris-Foulkes estimate = -43.10976609 Ry
|
|
estimated scf accuracy < 0.00000413 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.13E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -43.10976473 Ry
|
|
Harris-Foulkes estimate = -43.10976480 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-09, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -43.10976477 Ry
|
|
Harris-Foulkes estimate = -43.10976497 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -43.10976479 Ry
|
|
Harris-Foulkes estimate = -43.10976482 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 6 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.40E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8328 -13.3823 -11.3990 -11.3990 -8.3765
|
|
|
|
highest occupied level (ev): -8.3765
|
|
|
|
! total energy = -43.10976481 Ry
|
|
Harris-Foulkes estimate = -43.10976481 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.77348324 Ry
|
|
hartree contribution = 34.46400565 Ry
|
|
xc contribution = -9.88185975 Ry
|
|
ewald contribution = -0.91842746 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00390083 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00390083 0.00000000 0.00000000
|
|
|
|
Total force = 0.003901 Total SCF correction = 0.000041
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -43.1097100303 Ry
|
|
energy new = -43.1097648097 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0017103793 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140073907 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file CO.save
|
|
Check: negative starting charge= -0.003775
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.003775
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
per-process dynamical memory: 14.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.720E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -43.10976763 Ry
|
|
Harris-Foulkes estimate = -43.10976855 Ry
|
|
estimated scf accuracy < 0.00000159 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.722E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -43.10976797 Ry
|
|
Harris-Foulkes estimate = -43.10976803 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.722E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -43.10976799 Ry
|
|
Harris-Foulkes estimate = -43.10976800 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-10, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 4.723E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -43.10976799 Ry
|
|
Harris-Foulkes estimate = -43.10976800 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.723E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8189 -13.3824 -11.3907 -11.3907 -8.3786
|
|
|
|
highest occupied level (ev): -8.3786
|
|
|
|
! total energy = -43.10976799 Ry
|
|
Harris-Foulkes estimate = -43.10976799 Ry
|
|
estimated scf accuracy < 1.0E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.74374710 Ry
|
|
hartree contribution = 34.44998693 Ry
|
|
xc contribution = -9.88010666 Ry
|
|
ewald contribution = -0.93590117 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = -0.00006320 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00006320 0.00000000 0.00000000
|
|
|
|
Total force = 0.000063 Total SCF correction = 0.000008
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
bfgs converged in 5 scf cycles and 3 bfgs steps
|
|
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -43.1097679946 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140073907 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file CO.save
|
|
|
|
init_run : 0.36s CPU 0.49s WALL ( 1 calls)
|
|
electrons : 1.72s CPU 2.00s WALL ( 5 calls)
|
|
update_pot : 0.30s CPU 0.35s WALL ( 4 calls)
|
|
forces : 0.24s CPU 0.25s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.40s CPU 0.47s WALL ( 39 calls)
|
|
sum_band : 0.63s CPU 0.70s WALL ( 39 calls)
|
|
v_of_rho : 0.18s CPU 0.22s WALL ( 43 calls)
|
|
newd : 0.36s CPU 0.43s WALL ( 43 calls)
|
|
mix_rho : 0.09s CPU 0.09s WALL ( 39 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 79 calls)
|
|
regterg : 0.38s CPU 0.45s WALL ( 39 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
addusdens : 0.45s CPU 0.47s WALL ( 39 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.35s CPU 0.40s WALL ( 145 calls)
|
|
s_psi : 0.00s CPU 0.01s WALL ( 145 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 105 calls)
|
|
rdiaghg : 0.01s CPU 0.01s WALL ( 139 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.34s CPU 0.40s WALL ( 145 calls)
|
|
h_psi:calbec : 0.01s CPU 0.02s WALL ( 145 calls)
|
|
vloc_psi : 0.32s CPU 0.37s WALL ( 145 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 145 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 204 calls)
|
|
fft : 0.41s CPU 0.53s WALL ( 385 calls)
|
|
ffts : 0.06s CPU 0.06s WALL ( 82 calls)
|
|
fftw : 0.33s CPU 0.42s WALL ( 851 calls)
|
|
interpolate : 0.16s CPU 0.16s WALL ( 82 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.27s CPU 0.43s WALL ( 1318 calls)
|
|
|
|
PWSCF : 3.17s CPU 3.74s WALL
|
|
|
|
|
|
This run was terminated on: 13:37:19 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|