mirror of https://gitlab.com/QEF/q-e.git
1249 lines
43 KiB
Plaintext
1249 lines
43 KiB
Plaintext
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Program PWSCF v.6.3 starts on 7Sep2018 at 16: 7:43
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = HF ( 5 0 0 0 0 0)
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EXX-fraction = 1.00
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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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file H.pz-vbc.UPF: wavefunction(s) 1S 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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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 222 222 53 7128 7128 886
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Max 224 224 56 7136 7136 896
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Sum 1789 1789 437 57051 57051 7123
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 5
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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 = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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cutoff for Fock operator = 25.0000 Ry
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convergence threshold = 1.0E-10
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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 = HF ( 5 0 0 0 0 0)
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EXX-fraction = 1.00
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celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
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MD5 check sum: 214a6b95916d88b641f101a50f552131
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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 131 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-vbc.UPF
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MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
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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 269 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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H 1.00 1.00800 H ( 1.00)
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C 4.00 12.01100 C ( 1.00)
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24 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) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0809828 0.0809828 0.0809828 )
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3 H tau( 3) = ( -0.0809828 -0.0809828 0.0809828 )
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4 H tau( 4) = ( 0.0809828 -0.0809828 -0.0809828 )
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5 H tau( 5) = ( -0.0809828 0.0809828 -0.0809828 )
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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: 28526 G-vectors FFT dimensions: ( 48, 48, 48)
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Estimated max dynamical RAM per process > 3.40 MB
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Estimated total dynamical RAM > 27.24 MB
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Initial potential from superposition of free atoms
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starting charge 7.99987, renormalised to 8.00000
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negative rho (up, down): 7.168E-03 0.000E+00
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 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): 1.984E-03 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -14.80764122 Ry
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Harris-Foulkes estimate = -15.15893099 Ry
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estimated scf accuracy < 0.50881426 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.36E-03, avg # of iterations = 2.0
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negative rho (up, down): 9.008E-04 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -14.92065530 Ry
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Harris-Foulkes estimate = -15.02245358 Ry
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estimated scf accuracy < 0.18429547 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.30E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.970E-06 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -14.95999886 Ry
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Harris-Foulkes estimate = -14.96253460 Ry
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estimated scf accuracy < 0.00468514 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.86E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.548E-05 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96124611 Ry
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Harris-Foulkes estimate = -14.96146648 Ry
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estimated scf accuracy < 0.00045382 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.67E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.720E-07 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127457 Ry
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Harris-Foulkes estimate = -14.96127965 Ry
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estimated scf accuracy < 0.00001161 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127844 Ry
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Harris-Foulkes estimate = -14.96128083 Ry
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estimated scf accuracy < 0.00000609 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.62E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127854 Ry
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Harris-Foulkes estimate = -14.96127885 Ry
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estimated scf accuracy < 0.00000074 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.26E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127875 Ry
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Harris-Foulkes estimate = -14.96127876 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.78E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127875 Ry
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Harris-Foulkes estimate = -14.96127875 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.26E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127875 Ry
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Harris-Foulkes estimate = -14.96127875 Ry
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estimated scf accuracy < 2.5E-09 Ry
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iteration # 11 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.09E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.96127875 Ry
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Harris-Foulkes estimate = -14.96127875 Ry
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estimated scf accuracy < 1.2E-09 Ry
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iteration # 12 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.50E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
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-15.3205 -7.7363 -7.7363 -7.7363
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highest occupied level (ev): -7.7363
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! total energy = -14.96127875 Ry
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Harris-Foulkes estimate = -14.96127875 Ry
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estimated scf accuracy < 9.7E-12 Ry
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convergence has been achieved in 12 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 3562 G-vectors FFT dimensions: ( 24, 24, 24)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.50E-11, avg # of iterations = 7.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47221922 Ry
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Harris-Foulkes estimate = -15.47418562 Ry
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estimated scf accuracy < 0.00216088 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.70E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47247065 Ry
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Harris-Foulkes estimate = -15.47252418 Ry
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estimated scf accuracy < 0.00005679 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.10E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47248300 Ry
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Harris-Foulkes estimate = -15.47248711 Ry
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estimated scf accuracy < 0.00000528 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.61E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47248420 Ry
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Harris-Foulkes estimate = -15.47248424 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.32E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47248420 Ry
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Harris-Foulkes estimate = -15.47248420 Ry
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estimated scf accuracy < 3.6E-10 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.53E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
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-25.2265 -14.1905 -14.1905 -14.1905
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highest occupied level (ev): -14.1905
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! total energy = -15.47248420 Ry
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Harris-Foulkes estimate = -15.47248420 Ry
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estimated scf accuracy < 1.1E-12 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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total energy = -15.47665332 Ry
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Harris-Foulkes estimate = -15.47665332 Ry
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est. exchange err (dexx) = 0.00416911 Ry
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- averaged Fock potential = 11.48312888 Ry
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+ Fock energy (ACE) = -5.77735165 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 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.53E-12, avg # of iterations = 6.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47840463 Ry
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Harris-Foulkes estimate = -15.47877703 Ry
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estimated scf accuracy < 0.00040923 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.12E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47845043 Ry
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Harris-Foulkes estimate = -15.47845638 Ry
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estimated scf accuracy < 0.00000621 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.77E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47845169 Ry
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Harris-Foulkes estimate = -15.47845182 Ry
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estimated scf accuracy < 0.00000018 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.20E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47845171 Ry
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Harris-Foulkes estimate = -15.47845172 Ry
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estimated scf accuracy < 7.6E-09 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.44E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47845171 Ry
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Harris-Foulkes estimate = -15.47845171 Ry
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estimated scf accuracy < 8.6E-10 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.07E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
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-25.2022 -14.2194 -14.2194 -14.2194
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highest occupied level (ev): -14.2194
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! total energy = -15.47845171 Ry
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Harris-Foulkes estimate = -15.47845171 Ry
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estimated scf accuracy < 8.3E-12 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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total energy = -15.47928235 Ry
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Harris-Foulkes estimate = -15.47928235 Ry
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est. exchange err (dexx) = 0.00083064 Ry
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- averaged Fock potential = 11.58166422 Ry
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+ Fock energy (ACE) = -5.80514321 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 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.07E-11, avg # of iterations = 5.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47967040 Ry
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Harris-Foulkes estimate = -15.47976095 Ry
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estimated scf accuracy < 0.00009950 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.24E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.47968301 Ry
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Harris-Foulkes estimate = -15.47968469 Ry
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estimated scf accuracy < 0.00000178 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.47968334 Ry
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Harris-Foulkes estimate = -15.47968340 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.14E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.47968336 Ry
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Harris-Foulkes estimate = -15.47968336 Ry
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estimated scf accuracy < 5.0E-10 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.26E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
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-25.1940 -14.2382 -14.2382 -14.2382
|
|
|
|
highest occupied level (ev): -14.2382
|
|
|
|
! total energy = -15.47968336 Ry
|
|
Harris-Foulkes estimate = -15.47968336 Ry
|
|
estimated scf accuracy < 1.4E-11 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.47988229 Ry
|
|
Harris-Foulkes estimate = -15.47988229 Ry
|
|
est. exchange err (dexx) = 0.00019893 Ry
|
|
- averaged Fock potential = 11.62197823 Ry
|
|
+ Fock energy (ACE) = -5.81703395 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.26E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.47997849 Ry
|
|
Harris-Foulkes estimate = -15.48000367 Ry
|
|
estimated scf accuracy < 0.00002766 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.46E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.47998271 Ry
|
|
Harris-Foulkes estimate = -15.47998345 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.47998291 Ry
|
|
Harris-Foulkes estimate = -15.47998295 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.19E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.47998292 Ry
|
|
Harris-Foulkes estimate = -15.47998292 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1928 -14.2502 -14.2502 -14.2502
|
|
|
|
highest occupied level (ev): -14.2502
|
|
|
|
! total energy = -15.47998292 Ry
|
|
Harris-Foulkes estimate = -15.47998292 Ry
|
|
estimated scf accuracy < 4.2E-12 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48003443 Ry
|
|
Harris-Foulkes estimate = -15.48003443 Ry
|
|
est. exchange err (dexx) = 0.00005152 Ry
|
|
- averaged Fock potential = 11.63927563 Ry
|
|
+ Fock energy (ACE) = -5.82229319 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48005953 Ry
|
|
Harris-Foulkes estimate = -15.48006687 Ry
|
|
estimated scf accuracy < 0.00000806 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48006096 Ry
|
|
Harris-Foulkes estimate = -15.48006125 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.08E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48006105 Ry
|
|
Harris-Foulkes estimate = -15.48006106 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1935 -14.2573 -14.2573 -14.2573
|
|
|
|
highest occupied level (ev): -14.2573
|
|
|
|
! total energy = -15.48006105 Ry
|
|
Harris-Foulkes estimate = -15.48006105 Ry
|
|
estimated scf accuracy < 3.3E-11 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48007489 Ry
|
|
Harris-Foulkes estimate = -15.48007489 Ry
|
|
est. exchange err (dexx) = 0.00001384 Ry
|
|
- averaged Fock potential = 11.64697436 Ry
|
|
+ Fock energy (ACE) = -5.82469501 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48008161 Ry
|
|
Harris-Foulkes estimate = -15.48008375 Ry
|
|
estimated scf accuracy < 0.00000236 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48008207 Ry
|
|
Harris-Foulkes estimate = -15.48008217 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -15.48008210 Ry
|
|
Harris-Foulkes estimate = -15.48008210 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1944 -14.2614 -14.2614 -14.2614
|
|
|
|
highest occupied level (ev): -14.2614
|
|
|
|
! total energy = -15.48008210 Ry
|
|
Harris-Foulkes estimate = -15.48008210 Ry
|
|
estimated scf accuracy < 9.2E-12 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48008588 Ry
|
|
Harris-Foulkes estimate = -15.48008588 Ry
|
|
est. exchange err (dexx) = 0.00000377 Ry
|
|
- averaged Fock potential = 11.65051401 Ry
|
|
+ Fock energy (ACE) = -5.82582278 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008770 Ry
|
|
Harris-Foulkes estimate = -15.48008832 Ry
|
|
estimated scf accuracy < 0.00000069 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.56E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008784 Ry
|
|
Harris-Foulkes estimate = -15.48008787 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.71E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008785 Ry
|
|
Harris-Foulkes estimate = -15.48008785 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1951 -14.2636 -14.2636 -14.2636
|
|
|
|
highest occupied level (ev): -14.2636
|
|
|
|
! total energy = -15.48008785 Ry
|
|
Harris-Foulkes estimate = -15.48008785 Ry
|
|
estimated scf accuracy < 2.6E-12 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48008889 Ry
|
|
Harris-Foulkes estimate = -15.48008889 Ry
|
|
est. exchange err (dexx) = 0.00000104 Ry
|
|
- averaged Fock potential = 11.65218822 Ry
|
|
+ Fock energy (ACE) = -5.82636648 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008939 Ry
|
|
Harris-Foulkes estimate = -15.48008957 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008943 Ry
|
|
Harris-Foulkes estimate = -15.48008944 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008943 Ry
|
|
Harris-Foulkes estimate = -15.48008943 Ry
|
|
estimated scf accuracy < 4.1E-10 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.09E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1956 -14.2648 -14.2648 -14.2648
|
|
|
|
highest occupied level (ev): -14.2648
|
|
|
|
! total energy = -15.48008943 Ry
|
|
Harris-Foulkes estimate = -15.48008943 Ry
|
|
estimated scf accuracy < 7.3E-13 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48008972 Ry
|
|
Harris-Foulkes estimate = -15.48008972 Ry
|
|
est. exchange err (dexx) = 0.00000029 Ry
|
|
- averaged Fock potential = 11.65300064 Ry
|
|
+ Fock energy (ACE) = -5.82663445 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.09E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008986 Ry
|
|
Harris-Foulkes estimate = -15.48008991 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.98E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008987 Ry
|
|
Harris-Foulkes estimate = -15.48008987 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008987 Ry
|
|
Harris-Foulkes estimate = -15.48008987 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1958 -14.2655 -14.2655 -14.2655
|
|
|
|
highest occupied level (ev): -14.2655
|
|
|
|
! total energy = -15.48008987 Ry
|
|
Harris-Foulkes estimate = -15.48008987 Ry
|
|
estimated scf accuracy < 2.0E-13 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48008995 Ry
|
|
Harris-Foulkes estimate = -15.48008995 Ry
|
|
est. exchange err (dexx) = 0.00000008 Ry
|
|
- averaged Fock potential = 11.65340323 Ry
|
|
+ Fock energy (ACE) = -5.82676886 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008999 Ry
|
|
Harris-Foulkes estimate = -15.48009000 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48008999 Ry
|
|
Harris-Foulkes estimate = -15.48008999 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1959 -14.2658 -14.2658 -14.2658
|
|
|
|
highest occupied level (ev): -14.2658
|
|
|
|
! total energy = -15.48008999 Ry
|
|
Harris-Foulkes estimate = -15.48008999 Ry
|
|
estimated scf accuracy < 3.0E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48009001 Ry
|
|
Harris-Foulkes estimate = -15.48009001 Ry
|
|
est. exchange err (dexx) = 0.00000002 Ry
|
|
- averaged Fock potential = 11.65360456 Ry
|
|
+ Fock energy (ACE) = -5.82683573 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.48009002 Ry
|
|
Harris-Foulkes estimate = -15.48009003 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.19E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.48009002 Ry
|
|
Harris-Foulkes estimate = -15.48009002 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1960 -14.2660 -14.2660 -14.2660
|
|
|
|
highest occupied level (ev): -14.2660
|
|
|
|
! total energy = -15.48009002 Ry
|
|
Harris-Foulkes estimate = -15.48009002 Ry
|
|
estimated scf accuracy < 8.2E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48009003 Ry
|
|
Harris-Foulkes estimate = -15.48009003 Ry
|
|
est. exchange err (dexx) = 6.1E-09 Ry
|
|
- averaged Fock potential = 11.65370678 Ry
|
|
+ Fock energy (ACE) = -5.82687106 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.48009003 Ry
|
|
Harris-Foulkes estimate = -15.48009003 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1962 -14.2661 -14.2661 -14.2661
|
|
|
|
highest occupied level (ev): -14.2661
|
|
|
|
! total energy = -15.48009003 Ry
|
|
Harris-Foulkes estimate = -15.48009003 Ry
|
|
estimated scf accuracy < 6.7E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
est. exchange err (dexx) = 1.6E-09 Ry
|
|
- averaged Fock potential = 11.65376509 Ry
|
|
+ Fock energy (ACE) = -5.82689404 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
estimated scf accuracy < 4.2E-10 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.28E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1961 -14.2662 -14.2662 -14.2662
|
|
|
|
highest occupied level (ev): -14.2662
|
|
|
|
! total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
estimated scf accuracy < 2.8E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
est. exchange err (dexx) = 4.4E-10 Ry
|
|
- averaged Fock potential = 11.65379770 Ry
|
|
+ Fock energy (ACE) = -5.82690366 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.28E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.03E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1961 -14.2662 -14.2662 -14.2662
|
|
|
|
highest occupied level (ev): -14.2662
|
|
|
|
! total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
estimated scf accuracy < 1.3E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
est. exchange err (dexx) = 1.2E-10 Ry
|
|
- averaged Fock potential = 11.65381144 Ry
|
|
+ Fock energy (ACE) = -5.82690778 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.03E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-25.1961 -14.2662 -14.2662 -14.2662
|
|
|
|
highest occupied level (ev): -14.2662
|
|
|
|
! total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
estimated scf accuracy < 6.2E-11 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -15.48009004 Ry
|
|
Harris-Foulkes estimate = -15.48009004 Ry
|
|
est. exchange err (dexx) = 8.7E-11 Ry
|
|
- averaged Fock potential = 11.65381418 Ry
|
|
+ Fock energy (ACE) = -5.82690639 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Writing output data file CH4.save/
|
|
|
|
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.40s CPU 0.40s WALL ( 16 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.18s CPU 0.19s WALL ( 67 calls)
|
|
sum_band : 0.07s CPU 0.07s WALL ( 67 calls)
|
|
v_of_rho : 0.05s CPU 0.05s WALL ( 69 calls)
|
|
mix_rho : 0.04s CPU 0.05s WALL ( 67 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 135 calls)
|
|
regterg : 0.17s CPU 0.18s WALL ( 67 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.15s CPU 0.15s WALL ( 226 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 158 calls)
|
|
rdiaghg : 0.02s CPU 0.01s WALL ( 210 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.14s CPU 0.15s WALL ( 226 calls)
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 226 calls)
|
|
vloc_psi : 0.14s CPU 0.14s WALL ( 226 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 226 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 498 calls)
|
|
fft : 0.04s CPU 0.06s WALL ( 189 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 67 calls)
|
|
fftw : 0.14s CPU 0.14s WALL ( 1042 calls)
|
|
fftc : 0.01s CPU 0.01s WALL ( 256 calls)
|
|
fftcw : 0.00s CPU 0.01s WALL ( 128 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.03s CPU 0.03s WALL ( 1682 calls)
|
|
fft_scatt_yz : 0.07s CPU 0.08s WALL ( 1682 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.00s CPU 0.01s WALL ( 16 calls)
|
|
vexx : 0.02s CPU 0.02s WALL ( 16 calls)
|
|
matcalc : 0.00s CPU 0.00s WALL ( 272 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
vexxace : 0.00s CPU 0.01s WALL ( 225 calls)
|
|
aceinit : 0.02s CPU 0.02s WALL ( 16 calls)
|
|
|
|
PWSCF : 0.49s CPU 0.51s WALL
|
|
|
|
|
|
This run was terminated on: 16: 7:44 7Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|