mirror of https://github.com/QMCPACK/qmcpack.git
660 lines
26 KiB
Plaintext
660 lines
26 KiB
Plaintext
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Program PWSCF v.6.3MaX starts on 22Nov2019 at 3:53:21
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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_30.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 4 758 758 252
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Max 11 11 6 786 786 276
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Sum 61 61 31 4603 4603 1573
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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 = 1062.0770 (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 12.189178 )
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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 0.082040 )
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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 6.0945892 )
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2 C tau( 2) = ( 0.5659801 0.5740440 6.0945892 )
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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: 4603 G-vectors FFT dimensions: ( 9, 9, 120)
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Estimated max dynamical RAM per process > 1.43 MB
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Estimated total dynamical RAM > 8.59 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004960
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starting charge 0.63662, renormalised to 8.00000
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negative rho (up, down): 6.232E-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 0.2 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 = 8.2
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negative rho (up, down): 1.667E-02 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -21.15730339 Ry
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Harris-Foulkes estimate = -21.16245538 Ry
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estimated scf accuracy < 0.11556864 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 = 1.44E-03, avg # of iterations = 1.1
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negative rho (up, down): 1.722E-04 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -21.15933761 Ry
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Harris-Foulkes estimate = -21.15889646 Ry
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estimated scf accuracy < 0.00907662 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 = 7.0
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total cpu time spent up to now is 1.1 secs
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total energy = -21.15948026 Ry
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Harris-Foulkes estimate = -21.15947627 Ry
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estimated scf accuracy < 0.00003137 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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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 3.92E-07, avg # of iterations = 8.8
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total cpu time spent up to now is 1.5 secs
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total energy = -21.15948577 Ry
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Harris-Foulkes estimate = -21.15948572 Ry
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estimated scf accuracy < 0.00000065 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 = 8.10E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -21.15948589 Ry
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Harris-Foulkes estimate = -21.15948590 Ry
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estimated scf accuracy < 0.00000003 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 = 3.95E-10, avg # of iterations = 1.4
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total cpu time spent up to now is 1.8 secs
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total energy = -21.15948591 Ry
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Harris-Foulkes estimate = -21.15948590 Ry
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estimated scf accuracy < 7.3E-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 = 9.07E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 1.9 secs
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total energy = -21.15948591 Ry
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Harris-Foulkes estimate = -21.15948591 Ry
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estimated scf accuracy < 2.9E-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 = 3.67E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 2.1 secs
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total energy = -21.15948591 Ry
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Harris-Foulkes estimate = -21.15948591 Ry
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estimated scf accuracy < 2.1E-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 = 2.67E-13, avg # of iterations = 1.2
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total cpu time spent up to now is 2.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 579 PWs) bands (ev):
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-24.8486 -10.5308 -4.0996 -4.0718 -0.1328 0.8588 1.0788 1.4296
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k = 0.0481-0.0833 0.0000 ( 580 PWs) bands (ev):
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-24.6815 -10.3504 -5.2628 -4.5157 0.0922 1.0859 1.3085 1.6584
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k = 0.0962-0.1667 0.0000 ( 590 PWs) bands (ev):
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-24.1671 -9.7289 -7.8833 -5.6628 0.7679 1.7707 1.9978 2.3445
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k = 0.1443-0.2500 0.0000 ( 584 PWs) bands (ev):
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-23.2975 -10.7126 -8.6872 -6.7747 1.8943 2.9084 3.1465 3.4862
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k = 0.1925-0.3333 0.0000 ( 560 PWs) bands (ev):
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-22.0831 -13.4095 -7.6721 -7.2936 3.3372 3.3701 3.5587 4.5535
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k = 0.2406-0.4166 0.0000 ( 564 PWs) bands (ev):
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-20.5858 -15.8761 -8.2378 -5.6688 0.7103 2.8667 5.5072 6.5793
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k =-0.2887 0.5000 0.0000 ( 570 PWs) bands (ev):
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-19.4398 -17.3543 -8.4509 -4.6756 -0.6618 2.6810 7.8267 8.1088
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k = 0.0962-0.0000 0.0000 ( 580 PWs) bands (ev):
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-24.6815 -10.3504 -5.2622 -4.5162 0.0923 1.0859 1.3085 1.6578
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k = 0.1443-0.0833 0.0000 ( 583 PWs) bands (ev):
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-24.3376 -9.9162 -6.9656 -5.5434 0.5433 1.5436 1.7681 2.1162
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k = 0.1925-0.1667 0.0000 ( 582 PWs) bands (ev):
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-23.6454 -9.4488 -9.0948 -6.8247 1.4451 2.4553 2.6871 3.0309
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k = 0.2406-0.2500 0.0000 ( 574 PWs) bands (ev):
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-22.6065 -12.0941 -7.9966 -7.8887 2.7952 3.7999 4.0655 4.3750
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k = 0.2887-0.3333 0.0000 ( 564 PWs) bands (ev):
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-21.2340 -14.6384 -8.7788 -6.3742 1.8919 4.2131 4.6350 5.6576
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k =-0.2406 0.5833 0.0000 ( 566 PWs) bands (ev):
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-19.7125 -16.7781 -9.1969 -4.8224 -0.2671 3.8765 6.8465 7.9107
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k =-0.1925 0.5000 0.0000 ( 566 PWs) bands (ev):
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-19.7127 -16.7782 -9.1965 -4.8220 -0.2679 3.8767 6.8463 7.9106
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k =-0.1443 0.4166 0.0000 ( 564 PWs) bands (ev):
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-21.2343 -14.6393 -8.7774 -6.3737 1.8901 4.2135 4.6354 5.6575
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k =-0.0962 0.3333 0.0000 ( 574 PWs) bands (ev):
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-22.6068 -12.0963 -7.9930 -7.8884 2.7949 3.7997 4.0653 4.3745
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k =-0.0481 0.2500 0.0000 ( 582 PWs) bands (ev):
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-23.6457 -9.4553 -9.0946 -6.8157 1.4449 2.4552 2.6870 3.0308
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k =-0.0000 0.1667 0.0000 ( 583 PWs) bands (ev):
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-24.3378 -9.9161 -6.9802 -5.5260 0.5432 1.5435 1.7680 2.1161
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k = 0.1925-0.0000 0.0000 ( 590 PWs) bands (ev):
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-24.1670 -9.7288 -7.8825 -5.6635 0.7680 1.7707 1.9978 2.3444
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k = 0.2406-0.0833 0.0000 ( 582 PWs) bands (ev):
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-23.6454 -9.4482 -9.0948 -6.8254 1.4451 2.4553 2.6872 3.0309
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k = 0.2887-0.1667 0.0000 ( 577 PWs) bands (ev):
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-22.7826 -11.3037 -8.5717 -8.1011 2.5720 3.5906 3.8360 4.1718
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k = 0.3368-0.2500 0.0000 ( 567 PWs) bands (ev):
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-21.5824 -13.4335 -9.9156 -6.7174 3.0238 4.1460 5.1740 5.4442
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k =-0.1925 0.6666 0.0000 ( 558 PWs) bands (ev):
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-20.0866 -15.6136 -10.6902 -5.0722 0.6290 6.1480 6.8220 7.1497
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k =-0.1443 0.5833 0.0000 ( 562 PWs) bands (ev):
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-18.9414 -17.0286 -10.9429 -4.0258 -0.7071 6.6045 8.4735 8.5273
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k =-0.0962 0.5000 0.0000 ( 558 PWs) bands (ev):
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-20.0869 -15.6151 -10.6879 -5.0710 0.6258 6.1468 6.8242 7.1497
|
|
|
|
k =-0.0481 0.4166 0.0000 ( 567 PWs) bands (ev):
|
|
|
|
-21.5829 -13.4378 -9.9093 -6.7164 3.0189 4.1455 5.1739 5.4439
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 577 PWs) bands (ev):
|
|
|
|
-22.7832 -11.3129 -8.5592 -8.1004 2.5716 3.5904 3.8357 4.1718
|
|
|
|
k = 0.2887 0.0000 0.0000 ( 584 PWs) bands (ev):
|
|
|
|
-23.2974 -10.7118 -8.6870 -6.7756 1.8944 2.9086 3.1466 3.4865
|
|
|
|
k = 0.3368-0.0833 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-22.6064 -12.0933 -7.9976 -7.8886 2.7953 3.8001 4.0657 4.3749
|
|
|
|
k = 0.3849-0.1667 0.0000 ( 567 PWs) bands (ev):
|
|
|
|
-21.5823 -13.4330 -9.9162 -6.7172 3.0242 4.1461 5.1741 5.4443
|
|
|
|
k =-0.1443 0.7500 0.0000 ( 546 PWs) bands (ev):
|
|
|
|
-20.2338 -14.8548 -11.5323 -5.1662 1.1838 5.9421 6.8235 7.2823
|
|
|
|
k =-0.0962 0.6666 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7388 -16.4316 -12.4064 -3.6108 -0.7019 7.2472 8.1505 9.4806
|
|
|
|
k =-0.0481 0.5833 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7386 -16.4341 -12.4036 -3.6084 -0.7061 7.2491 8.1493 9.4798
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 546 PWs) bands (ev):
|
|
|
|
-20.2342 -14.8609 -11.5241 -5.1640 1.1769 5.9413 6.8242 7.2816
|
|
|
|
k = 0.3849-0.0000 0.0000 ( 560 PWs) bands (ev):
|
|
|
|
-22.0828 -13.4088 -7.6732 -7.2933 3.3356 3.3709 3.5579 4.5539
|
|
|
|
k = 0.4330-0.0833 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-21.2338 -14.6378 -8.7799 -6.3738 1.8925 4.2106 4.6351 5.6579
|
|
|
|
k =-0.0962 0.8333 0.0000 ( 558 PWs) bands (ev):
|
|
|
|
-20.0863 -15.6131 -10.6911 -5.0718 0.6293 6.1481 6.8191 7.1498
|
|
|
|
k =-0.0481 0.7500 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7386 -16.4315 -12.4068 -3.6105 -0.7020 7.2469 8.1507 9.4809
|
|
|
|
k =-0.0000 0.6666 0.0000 ( 528 PWs) bands (ev):
|
|
|
|
-17.4055 -17.3996 -13.1480 -2.0777 -2.0677 6.6738 10.3317 10.3366
|
|
|
|
k = 0.4811-0.0000 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-20.5854 -15.8757 -8.2389 -5.6682 0.7108 2.8639 5.5077 6.5798
|
|
|
|
k =-0.0481 0.9166 0.0000 ( 566 PWs) bands (ev):
|
|
|
|
-19.7120 -16.7777 -9.1980 -4.8217 -0.2667 3.8736 6.8470 7.9111
|
|
|
|
k = 0.0000 0.8333 0.0000 ( 562 PWs) bands (ev):
|
|
|
|
-18.9407 -17.0286 -10.9437 -4.0250 -0.7071 6.6014 8.4743 8.5267
|
|
|
|
k =-0.5774 0.0000 0.0000 ( 570 PWs) bands (ev):
|
|
|
|
-19.4391 -17.3542 -8.4520 -4.6748 -0.6615 2.6781 7.8276 8.1095
|
|
|
|
k =-0.0481-0.0833 0.0000 ( 580 PWs) bands (ev):
|
|
|
|
-24.6816 -10.3504 -5.2787 -4.4974 0.0922 1.0859 1.3085 1.6583
|
|
|
|
k =-0.0962-0.1667 0.0000 ( 590 PWs) bands (ev):
|
|
|
|
-24.1672 -9.7286 -7.8940 -5.6485 0.7679 1.7707 1.9978 2.3444
|
|
|
|
k =-0.1443-0.2500 0.0000 ( 584 PWs) bands (ev):
|
|
|
|
-23.2978 -10.7206 -8.6865 -6.7633 1.8942 2.9085 3.1464 3.4864
|
|
|
|
k =-0.1925-0.3333 0.0000 ( 560 PWs) bands (ev):
|
|
|
|
-22.0833 -13.4169 -7.6624 -7.2919 3.3399 3.3647 3.5601 4.5529
|
|
|
|
k =-0.2406-0.4166 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-20.5855 -15.8832 -8.2288 -5.6645 0.7014 2.8705 5.5071 6.5792
|
|
|
|
k = 0.2887 0.5000 0.0000 ( 570 PWs) bands (ev):
|
|
|
|
-19.4368 -17.3638 -8.4422 -4.6676 -0.6746 2.6846 7.8293 8.1055
|
|
|
|
k =-0.1443-0.0833 0.0000 ( 583 PWs) bands (ev):
|
|
|
|
-24.3378 -9.9161 -6.9800 -5.5260 0.5432 1.5436 1.7681 2.1162
|
|
|
|
k =-0.1925-0.1667 0.0000 ( 582 PWs) bands (ev):
|
|
|
|
-23.6457 -9.4604 -9.0943 -6.8088 1.4450 2.4553 2.6871 3.0309
|
|
|
|
k =-0.2406-0.2500 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-22.6069 -12.1026 -7.9847 -7.8875 2.7951 3.8001 4.0655 4.3744
|
|
|
|
k =-0.2887-0.3333 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-21.2342 -14.6459 -8.7692 -6.3713 1.8838 4.2176 4.6355 5.6576
|
|
|
|
k = 0.2406 0.5833 0.0000 ( 566 PWs) bands (ev):
|
|
|
|
-19.7110 -16.7862 -9.1885 -4.8157 -0.2788 3.8810 6.8465 7.9107
|
|
|
|
k = 0.1925 0.5000 0.0000 ( 566 PWs) bands (ev):
|
|
|
|
-19.7111 -16.7860 -9.1886 -4.8158 -0.2786 3.8811 6.8463 7.9104
|
|
|
|
k = 0.1443 0.4166 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-21.2344 -14.6457 -8.7695 -6.3715 1.8840 4.2179 4.6353 5.6573
|
|
|
|
k = 0.0962 0.3333 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-22.6070 -12.1023 -7.9851 -7.8876 2.7949 3.8000 4.0653 4.3745
|
|
|
|
k = 0.0481 0.2500 0.0000 ( 582 PWs) bands (ev):
|
|
|
|
-23.6458 -9.4602 -9.0944 -6.8092 1.4449 2.4552 2.6870 3.0308
|
|
|
|
k =-0.2406-0.0833 0.0000 ( 582 PWs) bands (ev):
|
|
|
|
-23.6455 -9.4548 -9.0945 -6.8160 1.4451 2.4554 2.6872 3.0309
|
|
|
|
k =-0.2887-0.1667 0.0000 ( 577 PWs) bands (ev):
|
|
|
|
-22.7830 -11.3130 -8.5590 -8.1002 2.5719 3.5907 3.8360 4.1719
|
|
|
|
k =-0.3368-0.2500 0.0000 ( 567 PWs) bands (ev):
|
|
|
|
-21.5827 -13.4418 -9.9047 -6.7154 3.0162 4.1459 5.1741 5.4442
|
|
|
|
k = 0.1925 0.6666 0.0000 ( 558 PWs) bands (ev):
|
|
|
|
-20.0861 -15.6214 -10.6817 -5.0676 0.6191 6.1478 6.8286 7.1501
|
|
|
|
k = 0.1443 0.5833 0.0000 ( 562 PWs) bands (ev):
|
|
|
|
-18.9380 -17.0383 -10.9358 -4.0178 -0.7195 6.6102 8.4763 8.5295
|
|
|
|
k = 0.0962 0.5000 0.0000 ( 558 PWs) bands (ev):
|
|
|
|
-20.0864 -15.6210 -10.6820 -5.0680 0.6195 6.1474 6.8289 7.1497
|
|
|
|
k = 0.0481 0.4166 0.0000 ( 567 PWs) bands (ev):
|
|
|
|
-21.5830 -13.4415 -9.9050 -6.7157 3.0164 4.1455 5.1737 5.4438
|
|
|
|
k =-0.3368-0.0833 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-22.6066 -12.0958 -7.9936 -7.8881 2.7952 3.8000 4.0657 4.3746
|
|
|
|
k =-0.3849-0.1667 0.0000 ( 567 PWs) bands (ev):
|
|
|
|
-21.5826 -13.4377 -9.9096 -6.7159 3.0190 4.1459 5.1743 5.4443
|
|
|
|
k = 0.1443 0.7500 0.0000 ( 546 PWs) bands (ev):
|
|
|
|
-20.2338 -14.8613 -11.5241 -5.1635 1.1766 5.9419 6.8246 7.2823
|
|
|
|
k = 0.0962 0.6666 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7368 -16.4395 -12.3999 -3.6043 -0.7123 7.2508 8.1503 9.4808
|
|
|
|
k = 0.0481 0.5833 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7372 -16.4390 -12.4000 -3.6047 -0.7119 7.2507 8.1496 9.4804
|
|
|
|
k =-0.4330-0.0833 0.0000 ( 564 PWs) bands (ev):
|
|
|
|
-21.2339 -14.6389 -8.7783 -6.3732 1.8905 4.2108 4.6356 5.6580
|
|
|
|
k = 0.0962 0.8333 0.0000 ( 558 PWs) bands (ev):
|
|
|
|
-20.0864 -15.6150 -10.6885 -5.0703 0.6258 6.1474 6.8211 7.1503
|
|
|
|
k = 0.0481 0.7500 0.0000 ( 544 PWs) bands (ev):
|
|
|
|
-18.7379 -16.4344 -12.4040 -3.6077 -0.7064 7.2488 8.1502 9.4808
|
|
|
|
k = 0.0481 0.9166 0.0000 ( 566 PWs) bands (ev):
|
|
|
|
-19.7120 -16.7780 -9.1975 -4.8212 -0.2677 3.8737 6.8471 7.9113
|
|
|
|
the Fermi energy is -2.0711 ev
|
|
|
|
! total energy = -21.15948591 Ry
|
|
Harris-Foulkes estimate = -21.15948591 Ry
|
|
estimated scf accuracy < 2.0E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -356.63308898 Ry
|
|
hartree contribution = 179.05924552 Ry
|
|
xc contribution = -6.79759327 Ry
|
|
ewald contribution = 163.21195744 Ry
|
|
smearing contrib. (-TS) = -0.00000661 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00029290 0.00077257 0.00000000
|
|
atom 2 type 1 force = -0.00029290 -0.00077257 0.00000000
|
|
|
|
Total force = 0.001168 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -42.47
|
|
0.00004255 -0.00000384 0.00000000 6.26 -0.57 0.00
|
|
-0.00000384 0.00003865 0.00000000 -0.57 5.69 0.00
|
|
0.00000000 0.00000000 -0.00094723 0.00 0.00 -139.34
|
|
|
|
|
|
Writing output data file Gr.save/
|
|
|
|
init_run : 0.10s CPU 0.12s WALL ( 1 calls)
|
|
electrons : 1.58s CPU 2.03s WALL ( 1 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stress : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.41s CPU 1.83s WALL ( 9 calls)
|
|
sum_band : 0.14s CPU 0.17s WALL ( 9 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 1554 calls)
|
|
cegterg : 1.39s CPU 1.79s WALL ( 666 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.76s CPU 0.94s WALL ( 3160 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 2420 calls)
|
|
cdiaghg : 0.51s CPU 0.70s WALL ( 3086 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.76s CPU 0.93s WALL ( 3160 calls)
|
|
h_psi:calbec : 0.03s CPU 0.04s WALL ( 3160 calls)
|
|
vloc_psi : 0.70s CPU 0.87s WALL ( 3160 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 3160 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.03s WALL ( 3530 calls)
|
|
fft : 0.05s CPU 0.06s WALL ( 108 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
fftw : 0.76s CPU 0.93s WALL ( 35810 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.11s CPU 0.14s WALL ( 35927 calls)
|
|
fft_scatt_yz : 0.34s CPU 0.41s WALL ( 35927 calls)
|
|
|
|
PWSCF : 1.74s CPU 2.27s WALL
|
|
|
|
|
|
This run was terminated on: 3:53:23 22Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|