mirror of https://gitlab.com/QEF/q-e.git
1870 lines
65 KiB
Plaintext
1870 lines
65 KiB
Plaintext
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Program PWSCF v.7.1 starts on 24Jan2023 at 15: 5:24
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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24276 MiB available memory on the printing compute node when the environment starts
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Reading input from uspp-k-restart-2.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= HSE
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( 1 4 12 4 0 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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Message from routine setup:
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Warning: ecutfock not valid for US/PAW, ignored
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R & G space division: proc/nbgrp/npool/nimage = 4
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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: q-point mesh: 1 1 1
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EXX: setup a grid of 12 q-points centered on each k-point
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(k+q)-points:
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0.0000000 0.0000000 0.0000000 1 1
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0.0000000 0.1283001 0.0000000 2 1
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0.0000000 0.2566001 0.0000000 3 1
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0.0000000 0.3849002 0.0000000 4 1
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0.0000000 0.5132002 0.0000000 5 1
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0.1111111 0.1924501 0.0000000 6 1
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0.1111111 0.3207501 0.0000000 7 1
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0.1111111 0.4490502 0.0000000 8 1
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0.1111111 0.5773503 0.0000000 9 1
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0.2222222 0.3849002 0.0000000 10 1
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0.2222222 0.5132002 0.0000000 11 1
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0.3333333 0.5773503 0.0000000 12 1
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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 75 30 9 3131 784 157
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Max 76 31 10 3134 791 168
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Sum 301 121 37 12531 3147 647
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6540 a.u.
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unit-cell volume = 261.8973 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 200.0000 Ry
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cutoff for Fock operator = 80.0000 Ry
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scf convergence threshold = 1.0E-08
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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= HSE
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( 1 4 12 4 0 0 0)
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EXX-fraction = 0.25
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celldm(1)= 4.654000 celldm(2)= 0.000000 celldm(3)= 3.000000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 3.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.333333 )
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PseudoPot. # 1 for C read from file:
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/home/ivan/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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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 627 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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C 4.00 12.01070 C ( 1.00)
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24 Sym. Ops., with inversion, found (12 have fractional translation)
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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 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
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number of k points= 12 Gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0246914
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k( 2) = ( 0.0000000 0.1283001 0.0000000), wk = 0.1481481
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k( 3) = ( 0.0000000 0.2566001 0.0000000), wk = 0.1481481
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k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1481481
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k( 5) = ( 0.0000000 0.5132002 0.0000000), wk = 0.1481481
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k( 6) = ( 0.1111111 0.1924501 0.0000000), wk = 0.1481481
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k( 7) = ( 0.1111111 0.3207501 0.0000000), wk = 0.2962963
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k( 8) = ( 0.1111111 0.4490502 0.0000000), wk = 0.2962963
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k( 9) = ( 0.1111111 0.5773503 0.0000000), wk = 0.1481481
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k( 10) = ( 0.2222222 0.3849002 0.0000000), wk = 0.1481481
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k( 11) = ( 0.2222222 0.5132002 0.0000000), wk = 0.2962963
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k( 12) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0493827
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Dense grid: 12531 G-vectors FFT dimensions: ( 24, 24, 64)
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Smooth grid: 3147 G-vectors FFT dimensions: ( 15, 15, 40)
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Estimated max dynamical RAM per process > 7.30 MB
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Estimated total dynamical RAM > 29.20 MB
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EXX: initializing ACE and reading from file
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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ACE potential read for 8 bands
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Starting ACE correctly read from file
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Atomic positions and unit cell read from directory:
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./out/Graphene_1x1_HSE.save/
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The initial density is read from file :
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./out/Graphene_1x1_HSE.save/charge-density
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negative rho (up, down): 3.199E-06 0.000E+00
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Starting wfcs from file
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Using ACE for calculation of exact exchange
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EXX grid: 3147 G-vectors FFT dimensions: ( 15, 15, 40)
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ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
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Message from routine rotate_becxx:
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skipping rotation of <beta|psi>, this will only work for open_grid
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negative rho (up, down): 3.199E-06 0.000E+00
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Calculation (EXX) restarted from iteration # 1
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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= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 5.0
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negative rho (up, down): 3.205E-06 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -22.75471823 Ry
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estimated scf accuracy < 0.00026212 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.28E-06, avg # of iterations = 2.0
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negative rho (up, down): 3.276E-06 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -22.75474790 Ry
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estimated scf accuracy < 0.00000686 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.57E-08, avg # of iterations = 1.6
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negative rho (up, down): 3.320E-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 = -22.75474829 Ry
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estimated scf accuracy < 0.00000045 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-09, avg # of iterations = 1.2
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negative rho (up, down): 3.281E-06 0.000E+00
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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 ( 397 PWs) bands (ev):
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-21.3025 -8.0354 -3.1685 -3.1684 3.9570 7.4631 10.1314 10.1314
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k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
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-20.9818 -7.6472 -4.3947 -3.7867 4.3585 7.8462 9.9497 10.2949
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k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
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-20.0314 -7.1831 -6.4970 -5.0457 5.5624 8.9480 9.8531 10.1398
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k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
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-18.4692 -10.4063 -6.1696 -4.6423 6.5885 7.5631 9.3805 10.9312
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k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
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-16.3942 -13.4184 -6.7837 -2.5317 3.5462 9.0663 10.3578 13.4493
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k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
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-20.3468 -6.8794 -6.1073 -5.0402 5.1616 8.6059 10.5726 10.9723
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k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
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-19.0896 -8.7974 -6.5396 -5.3613 6.7654 8.0374 10.1166 10.8609
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k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
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-17.2534 -11.8257 -7.4949 -3.2575 4.8050 9.1585 10.5206 12.2313
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k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
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-15.3901 -14.1339 -7.8281 -1.7165 2.8373 10.3640 12.2425 12.3771
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k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
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-17.5560 -10.4928 -8.7167 -3.5472 5.5312 8.7614 11.6783 13.2367
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k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
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-15.5360 -12.7972 -9.8167 -1.3362 2.9241 11.5135 12.6665 13.4131
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k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
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-13.7246 -13.7246 -11.2920 0.8605 0.8605 12.0524 14.2322 14.2322
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the Fermi energy is 0.8605 ev
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! total energy = -22.75474831 Ry
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estimated scf accuracy < 1.7E-09 Ry
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smearing contrib. (-TS) = -0.00027861 Ry
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internal energy E=F+TS = -22.75446969 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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ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
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total energy = -22.79573011 Ry
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Harris-Foulkes estimate = -22.79573012 Ry
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est. exchange err (dexx) = 0.04098180 Ry
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- averaged Fock potential = 2.68759808 Ry
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+ Fock energy (ACE) = -1.38488740 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 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-09, avg # of iterations = 6.9
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negative rho (up, down): 4.346E-06 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -22.79741201 Ry
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estimated scf accuracy < 0.00008937 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.12E-06, avg # of iterations = 1.4
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negative rho (up, down): 4.950E-06 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -22.79741411 Ry
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estimated scf accuracy < 0.00000488 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.10E-08, avg # of iterations = 1.0
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negative rho (up, down): 5.051E-06 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -22.79741427 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.12E-10, avg # of iterations = 2.1
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negative rho (up, down): 5.083E-06 0.000E+00
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total cpu time spent up to now is 0.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
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-20.8473 -7.5732 -3.8171 -3.8171 3.8496 7.4939 9.5943 10.7933
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k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
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-20.5333 -7.2411 -4.9228 -4.4059 4.2512 7.8743 9.9477 10.8676
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k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
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-19.6214 -7.4537 -6.2294 -5.5949 5.4545 8.9799 10.4421 10.4581
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k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
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-18.1551 -10.3910 -6.6536 -4.6276 7.0607 7.4578 9.9975 10.9556
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k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
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-16.2311 -13.1481 -7.2429 -2.8495 4.2476 9.6573 10.2901 13.4834
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k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
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-19.9206 -6.5716 -6.4803 -5.5656 5.0539 8.6301 10.6840 11.2590
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k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
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-18.7320 -8.9225 -6.9557 -5.2522 6.6569 8.4230 10.1405 11.4007
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k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
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-17.0177 -11.6899 -7.8486 -3.4536 5.3997 9.0597 11.0575 12.2544
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k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
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-15.3565 -13.7463 -8.1746 -2.2117 3.6298 10.8801 12.1426 12.4718
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k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
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-17.2934 -10.4481 -8.9606 -3.6952 6.0703 8.6546 11.7006 13.6044
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k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
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-15.4273 -12.5526 -9.9693 -1.8774 3.7254 11.4282 12.7482 13.7881
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k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
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-13.5723 -13.5723 -11.3110 0.9315 0.9316 12.1914 14.2635 14.2635
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the Fermi energy is 0.9315 ev
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! total energy = -22.79741428 Ry
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estimated scf accuracy < 7.4E-10 Ry
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smearing contrib. (-TS) = -0.00027861 Ry
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internal energy E=F+TS = -22.79713566 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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ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
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total energy = -22.79751930 Ry
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Harris-Foulkes estimate = -22.79751930 Ry
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est. exchange err (dexx) = 0.00010503 Ry
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- averaged Fock potential = 2.77260433 Ry
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+ Fock energy (ACE) = -1.38782196 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 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.12E-10, avg # of iterations = 4.6
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negative rho (up, down): 4.873E-06 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -22.79753841 Ry
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estimated scf accuracy < 0.00000120 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.50E-08, avg # of iterations = 1.2
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negative rho (up, down): 4.806E-06 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -22.79753851 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.10E-10, avg # of iterations = 1.2
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negative rho (up, down): 4.788E-06 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 ( 397 PWs) bands (ev):
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-20.8484 -7.5906 -3.8304 -3.8304 3.8589 7.4945 9.5829 10.7935
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k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
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-20.5327 -7.2607 -4.9314 -4.4191 4.2615 7.8746 9.9483 10.8696
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k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
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-19.6190 -7.4579 -6.2526 -5.6076 5.4668 8.9799 10.4338 10.4620
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1523 -10.3942 -6.6662 -4.6550 7.0538 7.4729 10.0003 10.9540
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2287 -13.1523 -7.2560 -2.8815 4.2435 9.6593 10.3047 13.4805
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9183 -6.5941 -6.4873 -5.5745 5.0657 8.6301 10.6806 11.2501
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7287 -8.9268 -6.9635 -5.2790 6.6713 8.4143 10.1396 11.4017
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0145 -11.6938 -7.8572 -3.4851 5.3921 9.0765 11.0572 12.2520
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3535 -13.7510 -8.1838 -2.2464 3.6257 10.8795 12.1625 12.4700
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2896 -10.4531 -8.9649 -3.7270 6.0602 8.6718 11.6990 13.6048
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4238 -12.5579 -9.9748 -1.9147 3.7163 11.4469 12.7457 13.7857
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.5718 -13.5718 -11.3154 0.9148 0.9150 12.1920 14.2664 14.2665
|
|
|
|
the Fermi energy is 0.9149 ev
|
|
|
|
! total energy = -22.79753851 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
smearing contrib. (-TS) = -0.00027861 Ry
|
|
internal energy E=F+TS = -22.79725990 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.79754074 Ry
|
|
Harris-Foulkes estimate = -22.79754074 Ry
|
|
est. exchange err (dexx) = 0.00000223 Ry
|
|
- averaged Fock potential = 2.77557466 Ry
|
|
+ Fock energy (ACE) = -1.38775492 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.10E-10, avg # of iterations = 3.1
|
|
|
|
negative rho (up, down): 4.814E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -22.79754119 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.15E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.827E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8487 -7.5898 -3.8315 -3.8315 3.8579 7.4942 9.5828 10.7937
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5326 -7.2602 -4.9316 -4.4202 4.2606 7.8743 9.9484 10.8703
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6186 -7.4575 -6.2524 -5.6085 5.4661 8.9795 10.4329 10.4630
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1519 -10.3939 -6.6671 -4.6551 7.0532 7.4724 10.0011 10.9537
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2284 -13.1521 -7.2569 -2.8823 4.2432 9.6599 10.3046 13.4802
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9179 -6.5939 -6.4874 -5.5749 5.0649 8.6298 10.6808 11.2492
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7282 -8.9266 -6.9637 -5.2790 6.6707 8.4135 10.1392 11.4023
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0141 -11.6935 -7.8575 -3.4857 5.3915 9.0762 11.0576 12.2516
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3532 -13.7510 -8.1842 -2.2476 3.6254 10.8797 12.1627 12.4701
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2891 -10.4529 -8.9647 -3.7276 6.0593 8.6715 11.6986 13.6054
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4233 -12.5578 -9.9748 -1.9161 3.7155 11.4470 12.7454 13.7858
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.5716 -13.5712 -11.3153 0.9126 0.9149 12.1920 14.2667 14.2670
|
|
|
|
the Fermi energy is 0.9137 ev
|
|
|
|
! total energy = -22.79754119 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
smearing contrib. (-TS) = -0.00027859 Ry
|
|
internal energy E=F+TS = -22.79726260 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.79754146 Ry
|
|
Harris-Foulkes estimate = -22.79754146 Ry
|
|
est. exchange err (dexx) = 0.00000026 Ry
|
|
- averaged Fock potential = 2.77551392 Ry
|
|
+ Fock energy (ACE) = -1.38775926 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.15E-10, avg # of iterations = 2.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-12, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 4.823E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8484 -7.5896 -3.8313 -3.8313 3.8581 7.4943 9.5829 10.7940
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5323 -7.2601 -4.9313 -4.4200 4.2608 7.8745 9.9485 10.8707
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6183 -7.4572 -6.2523 -5.6083 5.4663 8.9797 10.4329 10.4634
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1516 -10.3936 -6.6669 -4.6551 7.0533 7.4726 10.0015 10.9538
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2281 -13.1518 -7.2568 -2.8823 4.2433 9.6602 10.3048 13.4803
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9176 -6.5938 -6.4870 -5.5746 5.0652 8.6299 10.6809 11.2492
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7279 -8.9262 -6.9635 -5.2790 6.6710 8.4136 10.1394 11.4026
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0138 -11.6932 -7.8573 -3.4856 5.3916 9.0764 11.0579 12.2517
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3529 -13.7507 -8.1840 -2.2476 3.6256 10.8800 12.1630 12.4702
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2888 -10.4526 -8.9644 -3.7276 6.0594 8.6717 11.6987 13.6056
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4230 -12.5576 -9.9745 -1.9162 3.7156 11.4473 12.7455 13.7860
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.5739 -13.5682 -11.3150 0.9002 0.9275 12.1921 14.2654 14.2687
|
|
|
|
the Fermi energy is 0.9138 ev
|
|
|
|
! total energy = -22.79754382 Ry
|
|
estimated scf accuracy < 6.5E-10 Ry
|
|
smearing contrib. (-TS) = -0.00027583 Ry
|
|
internal energy E=F+TS = -22.79726800 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.79757236 Ry
|
|
Harris-Foulkes estimate = -22.79757237 Ry
|
|
est. exchange err (dexx) = 0.00002854 Ry
|
|
- averaged Fock potential = 2.77551981 Ry
|
|
+ Fock energy (ACE) = -1.38778909 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-12, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 4.828E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8486 -7.5897 -3.8316 -3.8316 3.8581 7.4943 9.5829 10.7938
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5325 -7.2602 -4.9316 -4.4203 4.2608 7.8744 9.9485 10.8705
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6185 -7.4574 -6.2524 -5.6086 5.4663 8.9796 10.4327 10.4633
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1518 -10.3938 -6.6672 -4.6552 7.0532 7.4726 10.0013 10.9537
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2283 -13.1520 -7.2570 -2.8824 4.2432 9.6600 10.3048 13.4803
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9178 -6.5939 -6.4873 -5.5749 5.0651 8.6299 10.6809 11.2490
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7280 -8.9264 -6.9637 -5.2791 6.6709 8.4134 10.1393 11.4025
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0140 -11.6934 -7.8575 -3.4858 5.3914 9.0764 11.0577 12.2516
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3531 -13.7509 -8.1842 -2.2478 3.6254 10.8798 12.1630 12.4702
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2890 -10.4528 -8.9646 -3.7277 6.0592 8.6717 11.6986 13.6055
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4232 -12.5578 -9.9747 -1.9163 3.7155 11.4473 12.7454 13.7858
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.6062 -13.5365 -11.3152 0.7468 1.0802 12.1920 14.2472 14.2867
|
|
|
|
the Fermi energy is 0.9135 ev
|
|
|
|
! total energy = -22.79784668 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
smearing contrib. (-TS) = -0.00006207 Ry
|
|
internal energy E=F+TS = -22.79778461 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.79964036 Ry
|
|
Harris-Foulkes estimate = -22.79964037 Ry
|
|
est. exchange err (dexx) = 0.00179368 Ry
|
|
- averaged Fock potential = 2.77608101 Ry
|
|
+ Fock energy (ACE) = -1.39008561 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-12, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 4.850E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -22.80007530 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.853E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8437 -7.5859 -3.8258 -3.8258 3.8578 7.4943 9.5830 10.7991
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5275 -7.2564 -4.9259 -4.4146 4.2605 7.8744 9.9488 10.8756
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6135 -7.4519 -6.2486 -5.6029 5.4659 8.9797 10.4372 10.4678
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1467 -10.3884 -6.6615 -4.6512 7.0574 7.4723 10.0061 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2231 -13.1468 -7.2514 -2.8783 4.2471 9.6647 10.3046 13.4806
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9128 -6.5901 -6.4817 -5.5692 5.0648 8.6299 10.6815 11.2537
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7230 -8.9210 -6.9581 -5.2752 6.6706 8.4178 10.1395 11.4071
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0089 -11.6881 -7.8520 -3.4817 5.3955 9.0761 11.0625 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3479 -13.7457 -8.1787 -2.2436 3.6293 10.8846 12.1630 12.4697
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2839 -10.4474 -8.9593 -3.7237 6.0636 8.6714 11.6989 13.6095
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4181 -12.5525 -9.9694 -1.9122 3.7197 11.4471 12.7467 13.7904
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.8616 -13.2801 -11.3104 -0.4885 2.2972 12.1936 14.1039 14.4291
|
|
|
|
the Fermi energy is 1.5419 ev
|
|
|
|
! total energy = -22.80007533 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80007533 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80013367 Ry
|
|
Harris-Foulkes estimate = -22.80013367 Ry
|
|
est. exchange err (dexx) = 0.00005834 Ry
|
|
- averaged Fock potential = 2.78077904 Ry
|
|
+ Fock energy (ACE) = -1.39075178 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-09, avg # of iterations = 1.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -22.80015025 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.854E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8427 -7.5851 -3.8248 -3.8248 3.8576 7.4943 9.5829 10.8000
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5266 -7.2556 -4.9248 -4.4135 4.2603 7.8744 9.9487 10.8765
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6125 -7.4509 -6.2477 -5.6019 5.4658 8.9798 10.4382 10.4686
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1458 -10.3874 -6.6605 -4.6504 7.0582 7.4721 10.0070 10.9540
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2222 -13.1459 -7.2504 -2.8774 4.2479 9.6656 10.3045 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9118 -6.5892 -6.4806 -5.5682 5.0646 8.6299 10.6816 11.2547
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7221 -8.9200 -6.9571 -5.2744 6.6704 8.4187 10.1395 11.4080
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0079 -11.6871 -7.8510 -3.4809 5.3964 9.0760 11.0634 12.2520
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3470 -13.7448 -8.1777 -2.2427 3.6301 10.8855 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2830 -10.4464 -8.9583 -3.7229 6.0645 8.6713 11.6990 13.6102
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4171 -12.5515 -9.9684 -1.9113 3.7205 11.4470 12.7469 13.7912
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9012 -13.2468 -11.3107 -0.6939 2.4603 12.1964 14.1134 14.4434
|
|
|
|
the Fermi energy is 1.5512 ev
|
|
|
|
! total energy = -22.80015025 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80015025 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80016001 Ry
|
|
Harris-Foulkes estimate = -22.80016001 Ry
|
|
est. exchange err (dexx) = 0.00000976 Ry
|
|
- averaged Fock potential = 2.78155952 Ry
|
|
+ Fock energy (ACE) = -1.39081750 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-10, avg # of iterations = 1.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.94E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8428 -7.5851 -3.8248 -3.8248 3.8575 7.4943 9.5829 10.8000
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5266 -7.2556 -4.9249 -4.4136 4.2602 7.8744 9.9487 10.8764
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6126 -7.4509 -6.2477 -5.6020 5.4657 8.9798 10.4382 10.4686
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1458 -10.3875 -6.6606 -4.6504 7.0582 7.4721 10.0069 10.9540
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2222 -13.1459 -7.2505 -2.8774 4.2479 9.6656 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9119 -6.5892 -6.4807 -5.5682 5.0646 8.6299 10.6815 11.2547
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7221 -8.9200 -6.9572 -5.2743 6.6704 8.4186 10.1395 11.4079
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0080 -11.6872 -7.8510 -3.4808 5.3964 9.0760 11.0634 12.2520
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3470 -13.7448 -8.1778 -2.2427 3.6301 10.8855 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2830 -10.4465 -8.9583 -3.7229 6.0645 8.6712 11.6989 13.6101
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4171 -12.5516 -9.9685 -1.9113 3.7205 11.4470 12.7468 13.7912
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9066 -13.2434 -11.3111 -0.7173 2.4747 12.1972 14.1175 14.4434
|
|
|
|
the Fermi energy is 1.5512 ev
|
|
|
|
! total energy = -22.80016628 Ry
|
|
estimated scf accuracy < 4.7E-10 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80016628 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017044 Ry
|
|
Harris-Foulkes estimate = -22.80017044 Ry
|
|
est. exchange err (dexx) = 0.00000415 Ry
|
|
- averaged Fock potential = 2.78165104 Ry
|
|
+ Fock energy (ACE) = -1.39083769 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.94E-12, avg # of iterations = 2.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-13, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2219 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5679 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7218 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2520
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2827 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9082 -13.2418 -11.3110 -0.7242 2.4801 12.1974 14.1182 14.4435
|
|
|
|
the Fermi energy is 1.5514 ev
|
|
|
|
! total energy = -22.80017319 Ry
|
|
estimated scf accuracy < 2.0E-11 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017319 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017501 Ry
|
|
Harris-Foulkes estimate = -22.80017501 Ry
|
|
est. exchange err (dexx) = 0.00000182 Ry
|
|
- averaged Fock potential = 2.78167840 Ry
|
|
+ Fock energy (ACE) = -1.39084253 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-13, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8426 -7.5849 -3.8246 -3.8246 3.8575 7.4943 9.5829 10.8002
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8766
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6124 -7.4507 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0071 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1457 -7.2502 -2.8772 4.2480 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9117 -6.5891 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2549
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9198 -6.9569 -5.2742 6.6704 8.4188 10.1395 11.4081
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6870 -7.8508 -3.4807 5.3965 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3468 -13.7446 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9581 -3.7227 6.0646 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9089 -13.2413 -11.3110 -0.7270 2.4822 12.1975 14.1183 14.4436
|
|
|
|
the Fermi energy is 1.5514 ev
|
|
|
|
! total energy = -22.80017622 Ry
|
|
estimated scf accuracy < 9.5E-12 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017622 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017702 Ry
|
|
Harris-Foulkes estimate = -22.80017702 Ry
|
|
est. exchange err (dexx) = 0.00000080 Ry
|
|
- averaged Fock potential = 2.78168748 Ry
|
|
+ Fock energy (ACE) = -1.39084575 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-13, avg # of iterations = 2.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.41E-15, avg # of iterations = 1.6
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9091 -13.2411 -11.3110 -0.7281 2.4832 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017755 Ry
|
|
estimated scf accuracy < 4.6E-13 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017755 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017790 Ry
|
|
Harris-Foulkes estimate = -22.80017790 Ry
|
|
est. exchange err (dexx) = 0.00000035 Ry
|
|
- averaged Fock potential = 2.78169204 Ry
|
|
+ Fock energy (ACE) = -1.39084664 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.41E-15, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9198 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7446 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9092 -13.2410 -11.3110 -0.7286 2.4836 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017813 Ry
|
|
estimated scf accuracy < 2.6E-13 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017813 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017828 Ry
|
|
Harris-Foulkes estimate = -22.80017828 Ry
|
|
est. exchange err (dexx) = 0.00000015 Ry
|
|
- averaged Fock potential = 2.78169370 Ry
|
|
+ Fock energy (ACE) = -1.39084722 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.41E-15, avg # of iterations = 2.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
ethr = 1.35E-16, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9092 -13.2409 -11.3110 -0.7288 2.4838 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017838 Ry
|
|
estimated scf accuracy < 1.1E-14 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017838 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017845 Ry
|
|
Harris-Foulkes estimate = -22.80017845 Ry
|
|
est. exchange err (dexx) = 0.00000007 Ry
|
|
- averaged Fock potential = 2.78169454 Ry
|
|
+ Fock energy (ACE) = -1.39084739 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
ethr = 1.35E-16, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9093 -13.2409 -11.3110 -0.7289 2.4838 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017849 Ry
|
|
estimated scf accuracy < 7.5E-15 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017849 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017852 Ry
|
|
Harris-Foulkes estimate = -22.80017852 Ry
|
|
est. exchange err (dexx) = 0.00000003 Ry
|
|
- averaged Fock potential = 2.78169486 Ry
|
|
+ Fock energy (ACE) = -1.39084750 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.35E-16, avg # of iterations = 20.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
ethr = 3.72E-18, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9093 -13.2409 -11.3110 -0.7289 2.4839 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017854 Ry
|
|
estimated scf accuracy < 3.0E-16 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017854 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -22.80017855 Ry
|
|
Harris-Foulkes estimate = -22.80017855 Ry
|
|
est. exchange err (dexx) = 0.00000001 Ry
|
|
- averaged Fock potential = 2.78169502 Ry
|
|
+ Fock energy (ACE) = -1.39084753 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
ethr = 3.72E-18, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 4.855E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-20.8425 -7.5849 -3.8245 -3.8245 3.8575 7.4943 9.5829 10.8003
|
|
|
|
k = 0.0000 0.1283 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-20.5264 -7.2554 -4.9246 -4.4133 4.2602 7.8744 9.9487 10.8767
|
|
|
|
k = 0.0000 0.2566 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-19.6123 -7.4506 -6.2475 -5.6017 5.4657 8.9798 10.4384 10.4688
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.1456 -10.3872 -6.6603 -4.6502 7.0584 7.4721 10.0072 10.9539
|
|
|
|
k = 0.0000 0.5132 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-16.2220 -13.1456 -7.2502 -2.8772 4.2481 9.6658 10.3044 13.4807
|
|
|
|
k = 0.1111 0.1925 0.0000 ( 409 PWs) bands (ev):
|
|
|
|
-19.9116 -6.5890 -6.4804 -5.5680 5.0645 8.6299 10.6815 11.2550
|
|
|
|
k = 0.1111 0.3208 0.0000 ( 398 PWs) bands (ev):
|
|
|
|
-18.7219 -8.9197 -6.9569 -5.2742 6.6704 8.4189 10.1395 11.4082
|
|
|
|
k = 0.1111 0.4491 0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-17.0077 -11.6869 -7.8507 -3.4806 5.3966 9.0759 11.0636 12.2519
|
|
|
|
k = 0.1111 0.5774 0.0000 ( 386 PWs) bands (ev):
|
|
|
|
-15.3467 -13.7445 -8.1775 -2.2425 3.6303 10.8857 12.1630 12.4696
|
|
|
|
k = 0.2222 0.3849 0.0000 ( 395 PWs) bands (ev):
|
|
|
|
-17.2828 -10.4462 -8.9580 -3.7227 6.0647 8.6712 11.6989 13.6103
|
|
|
|
k = 0.2222 0.5132 0.0000 ( 394 PWs) bands (ev):
|
|
|
|
-15.4169 -12.5513 -9.9682 -1.9111 3.7207 11.4470 12.7469 13.7914
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 381 PWs) bands (ev):
|
|
|
|
-13.9093 -13.2409 -11.3110 -0.7289 2.4839 12.1975 14.1183 14.4437
|
|
|
|
the Fermi energy is 1.5515 ev
|
|
|
|
! total energy = -22.80017856 Ry
|
|
estimated scf accuracy < 2.2E-16 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
internal energy E=F+TS = -22.80017856 Ry
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convergence has been achieved in 1 iterations
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|
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Using ACE for calculation of exact exchange
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ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
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!! total energy = -22.80017857 Ry
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Harris-Foulkes estimate = -22.80017857 Ry
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est. exchange err (dexx) = 5.5E-09 Ry
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- averaged Fock potential = 2.78169508 Ry
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+ Fock energy (ACE) = -1.39084755 Ry
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EXX self-consistency reached
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Writing all to output data dir ./out/Graphene_1x1_HSE.save/
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init_run : 0.06s CPU 0.08s WALL ( 1 calls)
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|
electrons : 1.52s CPU 1.64s WALL ( 17 calls)
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|
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Called by init_run:
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|
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
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|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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|
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 0.97s CPU 1.06s WALL ( 35 calls)
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|
sum_band : 0.22s CPU 0.23s WALL ( 35 calls)
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|
v_of_rho : 0.27s CPU 0.28s WALL ( 30 calls)
|
|
newd : 0.07s CPU 0.07s WALL ( 29 calls)
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|
mix_rho : 0.00s CPU 0.00s WALL ( 35 calls)
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|
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|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.06s WALL ( 2676 calls)
|
|
init_us_2:cp : 0.05s CPU 0.06s WALL ( 2676 calls)
|
|
cegterg : 0.94s CPU 1.02s WALL ( 420 calls)
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|
|
|
Called by *egterg:
|
|
cdiaghg : 0.14s CPU 0.15s WALL ( 2097 calls)
|
|
h_psi : 0.67s CPU 0.73s WALL ( 2385 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 2385 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 1965 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.03s WALL ( 2385 calls)
|
|
vloc_psi : 0.58s CPU 0.63s WALL ( 2385 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 2385 calls)
|
|
|
|
General routines
|
|
calbec : 0.07s CPU 0.08s WALL ( 6414 calls)
|
|
fft : 0.04s CPU 0.06s WALL ( 358 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 65 calls)
|
|
fftw : 0.52s CPU 0.56s WALL ( 27028 calls)
|
|
fftc : 1.18s CPU 1.24s WALL ( 26112 calls)
|
|
fftcw : 0.09s CPU 0.10s WALL ( 4992 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
|
|
Parallel routines
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.21s CPU 0.27s WALL ( 18 calls)
|
|
vexx : 5.73s CPU 6.01s WALL ( 204 calls)
|
|
matcalc : 0.04s CPU 0.04s WALL ( 3405 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 204 calls)
|
|
vexxace : 0.05s CPU 0.05s WALL ( 2793 calls)
|
|
aceinit : 5.74s CPU 6.02s WALL ( 204 calls)
|
|
|
|
EXX+US routines
|
|
becxx : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
addusxx : 1.91s CPU 2.02s WALL ( 13056 calls)
|
|
newdxx : 2.18s CPU 2.27s WALL ( 13056 calls)
|
|
qvan_init : 0.09s CPU 0.10s WALL ( 204 calls)
|
|
nlxx_pot : 0.04s CPU 0.04s WALL ( 1632 calls)
|
|
|
|
PWSCF : 7.62s CPU 8.10s WALL
|
|
|
|
|
|
This run was terminated on: 15: 5:32 24Jan2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|