mirror of https://github.com/QMCPACK/qmcpack.git
656 lines
26 KiB
Plaintext
656 lines
26 KiB
Plaintext
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Program PWSCF v.6.3MaX starts on 22Nov2019 at 3:20: 7
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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 6 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 6
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Reading input from scf_10.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Message from routine volume:
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axis vectors are left-handed
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file C.BFD.upf: wavefunction(s) 0s 0p renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 10 10 4 252 252 84
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Max 11 11 6 260 260 92
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Sum 61 61 31 1527 1527 525
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bravais-lattice index = 0
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lattice parameter (alat) = 4.6510 a.u.
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unit-cell volume = 354.0257 (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 = 10.0000 Ry
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charge density cutoff = 40.0000 Ry
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convergence threshold = 1.0E-11
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.650993 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) = ( 0.866011 0.500024 0.000000 )
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a(2) = ( 0.866011 -0.500024 0.000000 )
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a(3) = ( 0.000000 0.000000 4.063059 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 0.577360 0.999952 0.000000 )
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b(2) = ( 0.577360 -0.999952 0.000000 )
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b(3) = ( 0.000000 0.000000 0.246120 )
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PseudoPot. # 1 for C read from file:
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./C.BFD.upf
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MD5 check sum: 02fd4bd23586e9bbe97c60bf7ee9bdf0
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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 2000 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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C 4.00 12.01078 C ( 1.00)
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2 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.2775076 0.0743627 2.0315297 )
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2 C tau( 2) = ( 0.5659801 0.5740440 2.0315297 )
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number of k points= 74 Marzari-Vanderbilt smearing, width (Ry)= 0.0010
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
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k( 2) = ( 0.0481133 -0.0833293 0.0000000), wk = 0.0277778
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k( 3) = ( 0.0962266 -0.1666586 0.0000000), wk = 0.0277778
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k( 4) = ( 0.1443399 -0.2499879 0.0000000), wk = 0.0277778
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k( 5) = ( 0.1924532 -0.3333172 0.0000000), wk = 0.0277778
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k( 6) = ( 0.2405665 -0.4166465 0.0000000), wk = 0.0277778
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k( 7) = ( -0.2886798 0.4999759 0.0000000), wk = 0.0138889
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k( 8) = ( 0.0962266 0.0000000 0.0000000), wk = 0.0277778
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k( 9) = ( 0.1443399 -0.0833293 0.0000000), wk = 0.0277778
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k( 10) = ( 0.1924532 -0.1666586 0.0000000), wk = 0.0277778
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k( 11) = ( 0.2405665 -0.2499879 0.0000000), wk = 0.0277778
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k( 12) = ( 0.2886798 -0.3333172 0.0000000), wk = 0.0277778
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k( 13) = ( -0.2405665 0.5833052 0.0000000), wk = 0.0277778
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k( 14) = ( -0.1924532 0.4999759 0.0000000), wk = 0.0277778
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k( 15) = ( -0.1443399 0.4166465 0.0000000), wk = 0.0277778
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k( 16) = ( -0.0962266 0.3333172 0.0000000), wk = 0.0277778
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k( 17) = ( -0.0481133 0.2499879 0.0000000), wk = 0.0277778
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k( 18) = ( -0.0000000 0.1666586 0.0000000), wk = 0.0277778
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k( 19) = ( 0.1924532 0.0000000 0.0000000), wk = 0.0277778
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k( 20) = ( 0.2405665 -0.0833293 0.0000000), wk = 0.0277778
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k( 21) = ( 0.2886798 -0.1666586 0.0000000), wk = 0.0277778
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k( 22) = ( 0.3367931 -0.2499879 0.0000000), wk = 0.0277778
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k( 23) = ( -0.1924532 0.6666345 0.0000000), wk = 0.0277778
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k( 24) = ( -0.1443399 0.5833052 0.0000000), wk = 0.0277778
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k( 25) = ( -0.0962266 0.4999759 0.0000000), wk = 0.0277778
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k( 26) = ( -0.0481133 0.4166465 0.0000000), wk = 0.0277778
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k( 27) = ( 0.0000000 0.3333172 0.0000000), wk = 0.0277778
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k( 28) = ( 0.2886798 0.0000000 0.0000000), wk = 0.0277778
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k( 29) = ( 0.3367931 -0.0833293 0.0000000), wk = 0.0277778
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k( 30) = ( 0.3849064 -0.1666586 0.0000000), wk = 0.0277778
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k( 31) = ( -0.1443399 0.7499638 0.0000000), wk = 0.0277778
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k( 32) = ( -0.0962266 0.6666345 0.0000000), wk = 0.0277778
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k( 33) = ( -0.0481133 0.5833052 0.0000000), wk = 0.0277778
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k( 34) = ( 0.0000000 0.4999759 0.0000000), wk = 0.0277778
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k( 35) = ( 0.3849064 0.0000000 0.0000000), wk = 0.0277778
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k( 36) = ( 0.4330197 -0.0833293 0.0000000), wk = 0.0277778
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k( 37) = ( -0.0962266 0.8332931 0.0000000), wk = 0.0277778
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k( 38) = ( -0.0481133 0.7499638 0.0000000), wk = 0.0277778
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k( 39) = ( -0.0000000 0.6666345 0.0000000), wk = 0.0277778
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k( 40) = ( 0.4811330 -0.0000000 0.0000000), wk = 0.0277778
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k( 41) = ( -0.0481133 0.9166224 0.0000000), wk = 0.0277778
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k( 42) = ( 0.0000000 0.8332931 0.0000000), wk = 0.0277778
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k( 43) = ( -0.5773596 0.0000000 0.0000000), wk = 0.0138889
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k( 44) = ( -0.0481133 -0.0833293 0.0000000), wk = 0.0277778
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k( 45) = ( -0.0962266 -0.1666586 0.0000000), wk = 0.0277778
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k( 46) = ( -0.1443399 -0.2499879 0.0000000), wk = 0.0277778
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k( 47) = ( -0.1924532 -0.3333172 0.0000000), wk = 0.0277778
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k( 48) = ( -0.2405665 -0.4166465 0.0000000), wk = 0.0277778
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k( 49) = ( 0.2886798 0.4999759 0.0000000), wk = 0.0138889
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k( 50) = ( -0.1443399 -0.0833293 0.0000000), wk = 0.0277778
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k( 51) = ( -0.1924532 -0.1666586 0.0000000), wk = 0.0277778
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k( 52) = ( -0.2405665 -0.2499879 0.0000000), wk = 0.0277778
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k( 53) = ( -0.2886798 -0.3333172 0.0000000), wk = 0.0277778
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k( 54) = ( 0.2405665 0.5833052 0.0000000), wk = 0.0277778
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k( 55) = ( 0.1924532 0.4999759 0.0000000), wk = 0.0277778
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k( 56) = ( 0.1443399 0.4166465 0.0000000), wk = 0.0277778
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k( 57) = ( 0.0962266 0.3333172 0.0000000), wk = 0.0277778
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k( 58) = ( 0.0481133 0.2499879 0.0000000), wk = 0.0277778
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k( 59) = ( -0.2405665 -0.0833293 0.0000000), wk = 0.0277778
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k( 60) = ( -0.2886798 -0.1666586 0.0000000), wk = 0.0277778
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k( 61) = ( -0.3367931 -0.2499879 0.0000000), wk = 0.0277778
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k( 62) = ( 0.1924532 0.6666345 0.0000000), wk = 0.0277778
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k( 63) = ( 0.1443399 0.5833052 0.0000000), wk = 0.0277778
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k( 64) = ( 0.0962266 0.4999759 0.0000000), wk = 0.0277778
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k( 65) = ( 0.0481133 0.4166465 0.0000000), wk = 0.0277778
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k( 66) = ( -0.3367931 -0.0833293 0.0000000), wk = 0.0277778
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k( 67) = ( -0.3849064 -0.1666586 0.0000000), wk = 0.0277778
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k( 68) = ( 0.1443399 0.7499638 0.0000000), wk = 0.0277778
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k( 69) = ( 0.0962266 0.6666345 0.0000000), wk = 0.0277778
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k( 70) = ( 0.0481133 0.5833052 0.0000000), wk = 0.0277778
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k( 71) = ( -0.4330197 -0.0833293 0.0000000), wk = 0.0277778
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k( 72) = ( 0.0962266 0.8332931 0.0000000), wk = 0.0277778
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k( 73) = ( 0.0481133 0.7499638 0.0000000), wk = 0.0277778
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k( 74) = ( 0.0481133 0.9166224 0.0000000), wk = 0.0277778
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Dense grid: 1527 G-vectors FFT dimensions: ( 9, 9, 40)
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Estimated max dynamical RAM per process > 0.51 MB
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Estimated total dynamical RAM > 3.06 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.002070
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starting charge 0.63662, renormalised to 8.00000
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negative rho (up, down): 2.601E-02 0.000E+00
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.9
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negative rho (up, down): 6.130E-03 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -21.16304372 Ry
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Harris-Foulkes estimate = -21.16850245 Ry
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estimated scf accuracy < 0.11575167 Ry
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iteration # 2 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-03, avg # of iterations = 1.1
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negative rho (up, down): 7.486E-06 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -21.16515073 Ry
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Harris-Foulkes estimate = -21.16469861 Ry
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estimated scf accuracy < 0.00904779 Ry
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iteration # 3 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-04, avg # of iterations = 3.4
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total cpu time spent up to now is 0.6 secs
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total energy = -21.16528886 Ry
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Harris-Foulkes estimate = -21.16528028 Ry
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estimated scf accuracy < 0.00003146 Ry
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iteration # 4 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.93E-07, avg # of iterations = 3.9
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total cpu time spent up to now is 0.8 secs
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total energy = -21.16529335 Ry
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Harris-Foulkes estimate = -21.16529356 Ry
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estimated scf accuracy < 0.00000086 Ry
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iteration # 5 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.07E-08, avg # of iterations = 1.8
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total cpu time spent up to now is 0.9 secs
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total energy = -21.16529343 Ry
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Harris-Foulkes estimate = -21.16529359 Ry
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estimated scf accuracy < 0.00000068 Ry
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iteration # 6 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.51E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -21.16529351 Ry
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Harris-Foulkes estimate = -21.16529351 Ry
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estimated scf accuracy < 2.1E-09 Ry
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iteration # 7 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.63E-11, avg # of iterations = 2.4
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total cpu time spent up to now is 1.1 secs
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total energy = -21.16529351 Ry
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Harris-Foulkes estimate = -21.16529351 Ry
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estimated scf accuracy < 3.2E-10 Ry
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iteration # 8 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.99E-12, avg # of iterations = 1.5
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total cpu time spent up to now is 1.2 secs
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total energy = -21.16529351 Ry
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Harris-Foulkes estimate = -21.16529351 Ry
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estimated scf accuracy < 2.2E-11 Ry
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iteration # 9 ecut= 10.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.79E-13, avg # of iterations = 1.0
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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 ( 193 PWs) bands (ev):
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-21.8382 -7.5451 -1.1558 -1.1282 2.6716 4.6641 5.3172 9.3595
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k = 0.0481-0.0833 0.0000 ( 196 PWs) bands (ev):
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-21.6814 -7.3854 -2.3259 -1.5385 2.8970 4.8825 5.5425 8.7673
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k = 0.0962-0.1667 0.0000 ( 196 PWs) bands (ev):
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-21.1597 -6.7117 -4.8903 -2.7105 3.5749 5.5628 6.2197 7.9998
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k = 0.1443-0.2500 0.0000 ( 192 PWs) bands (ev):
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-20.3025 -7.6785 -5.6853 -3.7584 4.7050 6.6674 7.0395 7.3573
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k = 0.1925-0.3333 0.0000 ( 184 PWs) bands (ev):
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-19.0770 -10.4106 -4.6193 -4.2903 6.2343 6.4286 6.4669 8.3357
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k = 0.2406-0.4166 0.0000 ( 188 PWs) bands (ev):
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-17.5685 -12.8646 -5.2621 -2.7181 3.6683 5.8731 8.3275 10.3072
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k =-0.2887 0.5000 0.0000 ( 194 PWs) bands (ev):
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-16.4499 -14.3882 -5.4758 -1.8367 2.2844 5.6725 10.6706 10.9128
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k = 0.0962 0.0000 0.0000 ( 196 PWs) bands (ev):
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-21.6814 -7.3853 -2.3253 -1.5390 2.8970 4.8826 5.5425 8.7655
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k = 0.1443-0.0833 0.0000 ( 195 PWs) bands (ev):
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-21.3347 -6.9347 -3.9415 -2.5775 3.3498 5.3375 5.9950 9.3846
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k = 0.1925-0.1667 0.0000 ( 196 PWs) bands (ev):
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-20.6511 -6.4388 -6.1183 -3.9095 4.2534 6.2286 6.8978 8.6623
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k = 0.2406-0.2500 0.0000 ( 192 PWs) bands (ev):
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-19.6127 -9.1036 -4.9836 -4.9044 5.6081 7.4244 7.8335 8.0047
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k = 0.2887-0.3333 0.0000 ( 186 PWs) bands (ev):
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-18.2231 -11.6197 -5.7677 -3.3679 4.9023 7.1969 7.4769 9.3890
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k =-0.2406 0.5833 0.0000 ( 190 PWs) bands (ev):
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-16.7195 -13.7894 -6.1773 -1.9235 2.7001 6.8750 9.6698 11.5194
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k =-0.1925 0.5000 0.0000 ( 190 PWs) bands (ev):
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-16.7197 -13.7895 -6.1775 -1.9230 2.6993 6.8752 9.6696 11.5196
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k =-0.1443 0.4166 0.0000 ( 186 PWs) bands (ev):
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-18.2234 -11.6206 -5.7669 -3.3674 4.9005 7.1970 7.4775 9.3890
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k =-0.0962 0.3333 0.0000 ( 192 PWs) bands (ev):
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-19.6130 -9.1060 -4.9794 -4.9041 5.6079 7.4236 7.8338 8.0029
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k =-0.0481 0.2500 0.0000 ( 196 PWs) bands (ev):
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-20.6514 -6.4449 -6.1183 -3.9006 4.2533 6.2286 6.8977 8.6651
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k =-0.0000 0.1667 0.0000 ( 195 PWs) bands (ev):
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-21.3348 -6.9347 -3.9558 -2.5600 3.3497 5.3374 5.9949 9.4082
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k = 0.1925 0.0000 0.0000 ( 196 PWs) bands (ev):
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-21.1597 -6.7116 -4.8896 -2.7112 3.5750 5.5629 6.2198 7.9976
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k = 0.2406-0.0833 0.0000 ( 196 PWs) bands (ev):
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-20.6511 -6.4382 -6.1183 -3.9102 4.2535 6.2287 6.8979 8.6602
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k = 0.2887-0.1667 0.0000 ( 187 PWs) bands (ev):
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-19.7592 -8.2851 -5.5212 -5.0814 5.3851 7.3370 8.0289 8.5276
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k = 0.3368-0.2500 0.0000 ( 191 PWs) bands (ev):
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-18.5951 -10.4494 -6.9228 -3.7509 6.0747 6.9620 8.8417 9.6027
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k =-0.1925 0.6666 0.0000 ( 188 PWs) bands (ev):
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-17.0921 -12.6097 -7.7206 -2.1704 3.6132 8.9757 9.8045 10.6123
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k =-0.1443 0.5833 0.0000 ( 186 PWs) bands (ev):
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-15.9394 -14.0124 -7.9261 -1.0812 2.2669 9.6329 11.3226 11.5805
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k =-0.0962 0.5000 0.0000 ( 188 PWs) bands (ev):
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-17.0925 -12.6113 -7.7180 -2.1692 3.6102 8.9747 9.8066 10.6132
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k =-0.0481 0.4166 0.0000 ( 191 PWs) bands (ev):
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-18.5957 -10.4538 -6.9160 -3.7499 6.0700 6.9615 8.8420 9.6021
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|
|
|
k = 0.0000 0.3333 0.0000 ( 187 PWs) bands (ev):
|
|
|
|
-19.7597 -8.2941 -5.5086 -5.0809 5.3848 7.3370 8.0286 8.5217
|
|
|
|
k = 0.2887 0.0000 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-20.3024 -7.6777 -5.6851 -3.7593 4.7052 6.6676 7.0370 7.3575
|
|
|
|
k = 0.3368-0.0833 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-19.6126 -9.1029 -4.9846 -4.9042 5.6083 7.4248 7.8311 8.0051
|
|
|
|
k = 0.3849-0.1667 0.0000 ( 191 PWs) bands (ev):
|
|
|
|
-18.5950 -10.4490 -6.9235 -3.7507 6.0750 6.9621 8.8417 9.6028
|
|
|
|
k =-0.1443 0.7500 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-17.2489 -11.8510 -8.5361 -2.2439 4.2607 8.7634 10.1470 11.4044
|
|
|
|
k =-0.0962 0.6666 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7343 -13.4123 -9.4160 -0.6676 2.1974 10.2299 10.9845 13.1066
|
|
|
|
k =-0.0481 0.5833 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7340 -13.4147 -9.4132 -0.6650 2.1931 10.2318 10.9833 13.1102
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-17.2493 -11.8569 -8.5282 -2.2420 4.2540 8.7626 10.1490 11.4036
|
|
|
|
k = 0.3849 0.0000 0.0000 ( 184 PWs) bands (ev):
|
|
|
|
-19.0768 -10.4099 -4.6203 -4.2899 6.2339 6.4294 6.4648 8.3360
|
|
|
|
k = 0.4330-0.0833 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-18.2229 -11.6191 -5.7688 -3.3675 4.9029 7.1948 7.4765 9.3892
|
|
|
|
k =-0.0962 0.8333 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.0919 -12.6092 -7.7215 -2.1700 3.6135 8.9759 9.8016 10.6122
|
|
|
|
k =-0.0481 0.7500 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7340 -13.4122 -9.4164 -0.6672 2.1974 10.2296 10.9846 13.1038
|
|
|
|
k =-0.0000 0.6666 0.0000 ( 180 PWs) bands (ev):
|
|
|
|
-14.4236 -14.4178 -10.1310 0.8096 0.8198 9.6543 13.1935 13.1983
|
|
|
|
k = 0.4811-0.0000 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.5680 -12.8641 -5.2632 -2.7175 3.6688 5.8702 8.3280 10.3076
|
|
|
|
k =-0.0481 0.9166 0.0000 ( 190 PWs) bands (ev):
|
|
|
|
-16.7190 -13.7891 -6.1784 -1.9229 2.7005 6.8721 9.6703 11.5197
|
|
|
|
k = 0.0000 0.8333 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-15.9387 -14.0124 -7.9270 -1.0804 2.2669 9.6297 11.3234 11.5686
|
|
|
|
k =-0.5774 0.0000 0.0000 ( 194 PWs) bands (ev):
|
|
|
|
-16.4492 -14.3881 -5.4769 -1.8359 2.2847 5.6696 10.6716 10.9134
|
|
|
|
k =-0.0481-0.0833 0.0000 ( 196 PWs) bands (ev):
|
|
|
|
-21.6815 -7.3853 -2.3416 -1.5201 2.8970 4.8826 5.5425 8.7749
|
|
|
|
k =-0.0962-0.1667 0.0000 ( 196 PWs) bands (ev):
|
|
|
|
-21.1599 -6.7116 -4.9007 -2.6963 3.5749 5.5629 6.2197 8.0047
|
|
|
|
k =-0.1443-0.2500 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-20.3028 -7.6865 -5.6845 -3.7470 4.7050 6.6677 7.0437 7.3574
|
|
|
|
k =-0.1925-0.3333 0.0000 ( 184 PWs) bands (ev):
|
|
|
|
-19.0773 -10.4180 -4.6094 -4.2886 6.2353 6.4232 6.4699 8.3347
|
|
|
|
k =-0.2406-0.4166 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.5681 -12.8714 -5.2534 -2.7137 3.6593 5.8767 8.3274 10.3069
|
|
|
|
k = 0.2887 0.5000 0.0000 ( 194 PWs) bands (ev):
|
|
|
|
-16.4470 -14.3975 -5.4671 -1.8287 2.2716 5.6760 10.6733 10.9095
|
|
|
|
k =-0.1443-0.0833 0.0000 ( 195 PWs) bands (ev):
|
|
|
|
-21.3348 -6.9347 -3.9555 -2.5600 3.3498 5.3375 5.9950 9.4075
|
|
|
|
k =-0.1925-0.1667 0.0000 ( 196 PWs) bands (ev):
|
|
|
|
-20.6514 -6.4501 -6.1179 -3.8938 4.2534 6.2288 6.8978 8.6695
|
|
|
|
k =-0.2406-0.2500 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-19.6131 -9.1121 -4.9716 -4.9032 5.6081 7.4243 7.8382 7.9981
|
|
|
|
k =-0.2887-0.3333 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-18.2233 -11.6270 -5.7586 -3.3649 4.8941 7.2006 7.4780 9.3887
|
|
|
|
k = 0.2406 0.5833 0.0000 ( 190 PWs) bands (ev):
|
|
|
|
-16.7181 -13.7974 -6.1692 -1.9167 2.6885 6.8794 9.6698 11.5195
|
|
|
|
k = 0.1925 0.5000 0.0000 ( 190 PWs) bands (ev):
|
|
|
|
-16.7183 -13.7972 -6.1693 -1.9169 2.6886 6.8795 9.6696 11.5193
|
|
|
|
k = 0.1443 0.4166 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-18.2234 -11.6268 -5.7589 -3.3651 4.8943 7.2008 7.4779 9.3885
|
|
|
|
k = 0.0962 0.3333 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-19.6132 -9.1119 -4.9720 -4.9033 5.6079 7.4242 7.8388 7.9981
|
|
|
|
k = 0.0481 0.2500 0.0000 ( 196 PWs) bands (ev):
|
|
|
|
-20.6515 -6.4500 -6.1180 -3.8943 4.2533 6.2287 6.8977 8.6701
|
|
|
|
k =-0.2406-0.0833 0.0000 ( 196 PWs) bands (ev):
|
|
|
|
-20.6513 -6.4445 -6.1181 -3.9009 4.2535 6.2288 6.8978 8.6623
|
|
|
|
k =-0.2887-0.1667 0.0000 ( 187 PWs) bands (ev):
|
|
|
|
-19.7595 -8.2942 -5.5084 -5.0807 5.3851 7.3373 8.0288 8.5217
|
|
|
|
k =-0.3368-0.2500 0.0000 ( 191 PWs) bands (ev):
|
|
|
|
-18.5955 -10.4577 -6.9117 -3.7489 6.0671 6.9619 8.8421 9.6026
|
|
|
|
k = 0.1925 0.6666 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.0917 -12.6173 -7.7121 -2.1658 3.6033 8.9755 9.8110 10.6136
|
|
|
|
k = 0.1443 0.5833 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-15.9361 -14.0219 -7.9191 -1.0731 2.2544 9.6385 11.3254 11.5715
|
|
|
|
k = 0.0962 0.5000 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.0920 -12.6169 -7.7124 -2.1661 3.6036 8.9751 9.8113 10.6132
|
|
|
|
k = 0.0481 0.4166 0.0000 ( 191 PWs) bands (ev):
|
|
|
|
-18.5958 -10.4573 -6.9120 -3.7492 6.0674 6.9615 8.8418 9.6022
|
|
|
|
k =-0.3368-0.0833 0.0000 ( 192 PWs) bands (ev):
|
|
|
|
-19.6128 -9.1055 -4.9800 -4.9038 5.6082 7.4241 7.8308 8.0032
|
|
|
|
k =-0.3849-0.1667 0.0000 ( 191 PWs) bands (ev):
|
|
|
|
-18.5954 -10.4537 -6.9163 -3.7495 6.0701 6.9620 8.8424 9.6025
|
|
|
|
k = 0.1443 0.7500 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-17.2489 -11.8572 -8.5282 -2.2415 4.2538 8.7632 10.1493 11.4041
|
|
|
|
k = 0.0962 0.6666 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7324 -13.4199 -9.4095 -0.6609 2.1870 10.2334 10.9843 13.1159
|
|
|
|
k = 0.0481 0.5833 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7328 -13.4195 -9.4096 -0.6614 2.1874 10.2334 10.9836 13.1160
|
|
|
|
k =-0.4330-0.0833 0.0000 ( 186 PWs) bands (ev):
|
|
|
|
-18.2230 -11.6202 -5.7677 -3.3669 4.9009 7.1946 7.4773 9.3895
|
|
|
|
k = 0.0962 0.8333 0.0000 ( 188 PWs) bands (ev):
|
|
|
|
-17.0920 -12.6112 -7.7187 -2.1685 3.6103 8.9753 9.8034 10.6135
|
|
|
|
k = 0.0481 0.7500 0.0000 ( 182 PWs) bands (ev):
|
|
|
|
-15.7334 -13.4150 -9.4136 -0.6643 2.1928 10.2315 10.9842 13.1072
|
|
|
|
k = 0.0481 0.9166 0.0000 ( 190 PWs) bands (ev):
|
|
|
|
-16.7191 -13.7893 -6.1785 -1.9222 2.6995 6.8722 9.6704 11.5202
|
|
|
|
the Fermi energy is 0.8162 ev
|
|
|
|
! total energy = -21.16529351 Ry
|
|
Harris-Foulkes estimate = -21.16529351 Ry
|
|
estimated scf accuracy < 2.8E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -87.98507884 Ry
|
|
hartree contribution = 45.61493243 Ry
|
|
xc contribution = -6.79937684 Ry
|
|
ewald contribution = 28.00423625 Ry
|
|
smearing contrib. (-TS) = -0.00000651 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00036996 0.00091245 0.00000000
|
|
atom 2 type 1 force = -0.00036996 -0.00091245 0.00000000
|
|
|
|
Total force = 0.001392 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -127.58
|
|
0.00010342 -0.00001178 0.00000000 15.21 -1.73 0.00
|
|
-0.00001178 0.00009136 0.00000000 -1.73 13.44 0.00
|
|
0.00000000 0.00000000 -0.00279654 0.00 0.00 -411.38
|
|
|
|
|
|
Writing output data file Gr.save/
|
|
|
|
init_run : 0.04s CPU 0.10s WALL ( 1 calls)
|
|
electrons : 0.88s CPU 1.18s WALL ( 1 calls)
|
|
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stress : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.78s CPU 1.07s WALL ( 9 calls)
|
|
sum_band : 0.08s CPU 0.09s WALL ( 9 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 1554 calls)
|
|
cegterg : 0.77s CPU 1.05s WALL ( 666 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.38s CPU 0.51s WALL ( 2368 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1628 calls)
|
|
cdiaghg : 0.32s CPU 0.45s WALL ( 2294 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.37s CPU 0.51s WALL ( 2368 calls)
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 2368 calls)
|
|
vloc_psi : 0.34s CPU 0.46s WALL ( 2368 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 2368 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 2738 calls)
|
|
fft : 0.01s CPU 0.06s WALL ( 108 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
fftw : 0.37s CPU 0.49s WALL ( 33082 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.05s CPU 0.07s WALL ( 33199 calls)
|
|
fft_scatt_yz : 0.18s CPU 0.23s WALL ( 33199 calls)
|
|
|
|
PWSCF : 0.96s CPU 1.39s WALL
|
|
|
|
|
|
This run was terminated on: 3:20: 8 22Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|