mirror of https://gitlab.com/QEF/q-e.git
661 lines
24 KiB
Plaintext
661 lines
24 KiB
Plaintext
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Program PWSCF v.6.3 starts on 7Sep2018 at 16: 5:47
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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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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Message from routine read_upf_v2::gipaw:
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Unknown format version
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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 = 100.0000 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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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.pbe-vbc.UPF
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MD5 check sum: 439782098487256db2b0533a2265a839
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 325 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pbe-mt_gipaw.UPF
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MD5 check sum: 9b35a7431356f8229172919cb1fa74b8
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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 1073 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 > 7.21 MB
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Estimated total dynamical RAM > 57.67 MB
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Initial potential from superposition of free atoms
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starting charge 7.49994, renormalised to 8.00000
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negative rho (up, down): 5.538E-03 0.000E+00
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Starting wfcs are 12 randomized atomic wfcs
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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 = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 1.498E-03 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -15.83295778 Ry
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Harris-Foulkes estimate = -16.10777181 Ry
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estimated scf accuracy < 0.42323653 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 = 5.29E-03, avg # of iterations = 2.0
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negative rho (up, down): 7.032E-04 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -15.92593932 Ry
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Harris-Foulkes estimate = -16.01095084 Ry
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estimated scf accuracy < 0.15999772 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 = 2.00E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.733E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95832507 Ry
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Harris-Foulkes estimate = -15.96024683 Ry
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estimated scf accuracy < 0.00410356 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 = 5.13E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.185E-06 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95930541 Ry
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Harris-Foulkes estimate = -15.95947472 Ry
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estimated scf accuracy < 0.00046286 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 = 5.79E-06, avg # of iterations = 1.0
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negative rho (up, down): 5.146E-07 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95928959 Ry
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Harris-Foulkes estimate = -15.95932137 Ry
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estimated scf accuracy < 0.00007450 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 = 9.31E-07, 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 = -15.95929723 Ry
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Harris-Foulkes estimate = -15.95930113 Ry
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estimated scf accuracy < 0.00001027 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 = 1.28E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95929714 Ry
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Harris-Foulkes estimate = -15.95929790 Ry
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estimated scf accuracy < 0.00000149 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 = 1.87E-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 = -15.95929772 Ry
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Harris-Foulkes estimate = -15.95929780 Ry
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estimated scf accuracy < 0.00000025 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 = 3.18E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95929773 Ry
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Harris-Foulkes estimate = -15.95929773 Ry
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estimated scf accuracy < 0.00000005 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 = 6.11E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95929772 Ry
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Harris-Foulkes estimate = -15.95929773 Ry
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estimated scf accuracy < 0.00000003 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 = 3.65E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.95929771 Ry
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Harris-Foulkes estimate = -15.95929772 Ry
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estimated scf accuracy < 7.2E-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 = 9.02E-11, 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 = -15.95929771 Ry
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Harris-Foulkes estimate = -15.95929772 Ry
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estimated scf accuracy < 2.2E-10 Ry
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iteration # 13 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.69E-12, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.95929771 Ry
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Harris-Foulkes estimate = -15.95929771 Ry
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estimated scf accuracy < 1.6E-10 Ry
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iteration # 14 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.96E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 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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-16.7230 -8.9042 -8.9042 -8.9042
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highest occupied level (ev): -8.9042
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! total energy = -15.95929771 Ry
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Harris-Foulkes estimate = -15.95929771 Ry
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estimated scf accuracy < 1.6E-13 Ry
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convergence has been achieved in 14 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 28526 G-vectors FFT dimensions: ( 48, 48, 48)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.4 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 = 1.96E-12, avg # of iterations = 8.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.97377552 Ry
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Harris-Foulkes estimate = -15.97381798 Ry
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estimated scf accuracy < 0.00010609 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 = 1.33E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.97377863 Ry
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Harris-Foulkes estimate = -15.97378029 Ry
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estimated scf accuracy < 0.00000517 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 = 6.47E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.97377879 Ry
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Harris-Foulkes estimate = -15.97377881 Ry
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estimated scf accuracy < 0.00000011 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 = 1.37E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.97377880 Ry
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Harris-Foulkes estimate = -15.97377881 Ry
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estimated scf accuracy < 6.5E-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 = 8.11E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.97377880 Ry
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Harris-Foulkes estimate = -15.97377880 Ry
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estimated scf accuracy < 7.4E-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 = 9.27E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 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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-19.1277 -10.4104 -10.4104 -10.4104
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highest occupied level (ev): -10.4104
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! total energy = -15.97377880 Ry
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Harris-Foulkes estimate = -15.97377880 Ry
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estimated scf accuracy < 2.3E-11 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 = -15.97385857 Ry
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Harris-Foulkes estimate = -15.97385857 Ry
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est. exchange err (dexx) = 0.00007977 Ry
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- averaged Fock potential = 2.90012233 Ry
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+ Fock energy (ACE) = -1.45140660 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 0.4 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 = 9.27E-12, avg # of iterations = 6.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386699 Ry
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Harris-Foulkes estimate = -15.97386793 Ry
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estimated scf accuracy < 0.00000178 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 = 2.23E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386712 Ry
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Harris-Foulkes estimate = -15.97386715 Ry
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estimated scf accuracy < 0.00000006 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 = 8.10E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386713 Ry
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Harris-Foulkes estimate = -15.97386713 Ry
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estimated scf accuracy < 2.8E-09 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 = 3.51E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 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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-19.1259 -10.4099 -10.4099 -10.4099
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highest occupied level (ev): -10.4099
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! total energy = -15.97386713 Ry
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Harris-Foulkes estimate = -15.97386713 Ry
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estimated scf accuracy < 5.8E-11 Ry
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.97386826 Ry
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Harris-Foulkes estimate = -15.97386826 Ry
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est. exchange err (dexx) = 0.00000113 Ry
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- averaged Fock potential = 2.90321934 Ry
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+ Fock energy (ACE) = -1.45181387 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 0.5 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 = 3.51E-11, avg # of iterations = 4.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386843 Ry
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Harris-Foulkes estimate = -15.97386846 Ry
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estimated scf accuracy < 0.00000006 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 = 7.92E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386843 Ry
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Harris-Foulkes estimate = -15.97386844 Ry
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estimated scf accuracy < 5.2E-09 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 = 6.54E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.97386843 Ry
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Harris-Foulkes estimate = -15.97386843 Ry
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estimated scf accuracy < 8.1E-10 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 = 1.01E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 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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-19.1257 -10.4100 -10.4100 -10.4100
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highest occupied level (ev): -10.4100
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! total energy = -15.97386843 Ry
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Harris-Foulkes estimate = -15.97386843 Ry
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estimated scf accuracy < 2.6E-12 Ry
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convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.97386846 Ry
|
|
Harris-Foulkes estimate = -15.97386846 Ry
|
|
est. exchange err (dexx) = 0.00000003 Ry
|
|
- averaged Fock potential = 2.90369404 Ry
|
|
+ Fock energy (ACE) = -1.45188020 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 = 1.01E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
estimated scf accuracy < 3.5E-10 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-19.1256 -10.4101 -10.4101 -10.4101
|
|
|
|
highest occupied level (ev): -10.4101
|
|
|
|
! total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
estimated scf accuracy < 3.2E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
est. exchange err (dexx) = 1.2E-09 Ry
|
|
- averaged Fock potential = 2.90377099 Ry
|
|
+ Fock energy (ACE) = -1.45189079 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev):
|
|
|
|
-19.1257 -10.4101 -10.4101 -10.4101
|
|
|
|
highest occupied level (ev): -10.4101
|
|
|
|
! total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
estimated scf accuracy < 7.5E-11 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -15.97386847 Ry
|
|
Harris-Foulkes estimate = -15.97386847 Ry
|
|
est. exchange err (dexx) = 6.3E-11 Ry
|
|
- averaged Fock potential = 2.90378466 Ry
|
|
+ Fock energy (ACE) = -1.45189388 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Writing output data file CH4.save/
|
|
|
|
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
electrons : 0.32s CPU 0.33s WALL ( 6 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.08s CPU 0.08s WALL ( 32 calls)
|
|
sum_band : 0.03s CPU 0.03s WALL ( 32 calls)
|
|
v_of_rho : 0.19s CPU 0.19s WALL ( 34 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 65 calls)
|
|
regterg : 0.07s CPU 0.08s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.06s CPU 0.07s WALL ( 100 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 67 calls)
|
|
rdiaghg : 0.01s CPU 0.01s WALL ( 94 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
vloc_psi : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 191 calls)
|
|
fft : 0.08s CPU 0.08s WALL ( 264 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 32 calls)
|
|
fftw : 0.06s CPU 0.06s WALL ( 472 calls)
|
|
fftc : 0.02s CPU 0.03s WALL ( 96 calls)
|
|
fftcw : 0.01s CPU 0.01s WALL ( 48 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.02s CPU 0.02s WALL ( 912 calls)
|
|
fft_scatt_yz : 0.07s CPU 0.07s WALL ( 912 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.00s CPU 0.01s WALL ( 6 calls)
|
|
vexx : 0.04s CPU 0.05s WALL ( 6 calls)
|
|
matcalc : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
vexxace : 0.00s CPU 0.00s WALL ( 74 calls)
|
|
aceinit : 0.04s CPU 0.05s WALL ( 6 calls)
|
|
|
|
PWSCF : 0.59s CPU 0.62s WALL
|
|
|
|
|
|
This run was terminated on: 16: 5:48 7Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|