mirror of https://github.com/phonopy/phonopy.git
1158 lines
63 KiB
Plaintext
1158 lines
63 KiB
Plaintext
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Program PWSCF v.5.1 starts on 30Oct2014 at 18:11:34
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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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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 16 processors
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R & G space division: proc/nbgrp/npool/nimage = 16
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Reading input from si.scf.cg.in
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Warning: card &IONS ignored
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Warning: card ION_DYNAMICS = 'BFGS' ignored
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Warning: card / ignored
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Warning: card &CELL ignored
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Warning: card CELL_DYNAMICS = 'BFGS' ignored
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Warning: card PRESS = 0.0 ignored
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Warning: card / ignored
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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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file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 152 152 42 5689 5689 820
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Max 154 154 43 5693 5693 823
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Sum 2449 2449 673 91047 91047 13133
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bravais-lattice index = 0
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lattice parameter (alat) = 20.6591 a.u.
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unit-cell volume = 8817.2783 (a.u.)^3
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number of atoms/cell = 64
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number of atomic types = 1
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number of electrons = 256.00
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number of Kohn-Sham states= 154
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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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 = SLA PW PBX PBC ( 1 4 3 4 0)
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celldm(1)= 20.659106 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: b9d333a40e496bef61db012f150758bf
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1141 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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Si 4.00 28.08550 Si( 1.00)
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2 Sym. Ops. (no inversion) found
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(note: 2 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 )
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2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 )
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3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 )
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4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 )
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5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 )
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6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 )
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7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 )
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8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 )
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9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 )
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10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 )
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11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 )
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12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 )
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13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 )
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14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 )
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15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 )
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16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 )
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17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 )
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18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 )
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19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 )
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20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 )
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21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 )
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22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 )
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23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 )
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24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 )
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25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 )
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26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 )
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27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 )
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28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 )
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29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 )
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30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 )
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31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 )
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32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 )
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33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 )
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34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 )
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35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 )
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36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 )
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37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 )
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38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 )
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39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 )
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40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 )
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41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 )
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42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 )
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43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 )
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44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 )
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45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 )
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46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 )
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47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 )
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48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 )
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49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 )
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50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 )
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51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 )
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52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 )
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53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 )
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54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 )
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55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 )
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56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 )
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57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 )
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58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 )
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59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 )
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60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 )
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61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 )
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62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 )
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63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 )
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64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 )
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number of k points= 20 gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
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k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
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k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.1250000
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k( 6) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0625000
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k( 7) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.1250000
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k( 8) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.1250000
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k( 9) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000
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k( 10) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000
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k( 11) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000
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k( 12) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0625000
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k( 13) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.1250000
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k( 14) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
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k( 15) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000
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k( 16) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000
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k( 17) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.1250000
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k( 18) = ( -0.3750000 0.1250000 0.3750000), wk = 0.1250000
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k( 19) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.1250000
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k( 20) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0625000
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Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 1.67 Mb ( 712, 154)
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NL pseudopotentials 5.56 Mb ( 712, 512)
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Each V/rho on FFT grid 0.22 Mb ( 14400)
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Each G-vector array 0.04 Mb ( 5690)
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G-vector shells 0.00 Mb ( 583)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 6.69 Mb ( 712, 616)
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Each subspace H/S matrix 1.45 Mb ( 308, 308)
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Each <psi_i|beta_j> matrix 1.20 Mb ( 512, 154)
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Arrays for rho mixing 1.76 Mb ( 14400, 8)
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Check: negative/imaginary core charge= -0.000029 0.000000
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Initial potential from superposition of free atoms
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starting charge 255.96421, renormalised to 256.00000
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Starting wfc are 256 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 10.9 secs
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per-process dynamical memory: 54.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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Program PWSCF v.5.1 starts on 30Oct2014 at 18:13:42
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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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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 16 processors
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R & G space division: proc/nbgrp/npool/nimage = 16
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Reading input from si.scf.cg.in
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Warning: card &IONS ignored
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Warning: card ION_DYNAMICS = 'BFGS' ignored
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Warning: card / ignored
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Warning: card &CELL ignored
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Warning: card CELL_DYNAMICS = 'BFGS' ignored
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Warning: card PRESS = 0.0 ignored
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Warning: card / ignored
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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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file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized
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|
|
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Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
|
|
|
|
|
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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 152 152 42 5689 5689 820
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Max 154 154 43 5693 5693 823
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Sum 2449 2449 673 91047 91047 13133
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bravais-lattice index = 0
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lattice parameter (alat) = 20.6591 a.u.
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unit-cell volume = 8817.2783 (a.u.)^3
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number of atoms/cell = 64
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number of atomic types = 1
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number of electrons = 256.00
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number of Kohn-Sham states= 154
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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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 = SLA PW PBX PBC ( 1 4 3 4 0)
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celldm(1)= 20.659106 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: b9d333a40e496bef61db012f150758bf
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1141 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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Si 4.00 28.08550 Si( 1.00)
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2 Sym. Ops. (no inversion) found
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(note: 2 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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|
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 )
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2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 )
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3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 )
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4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 )
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5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 )
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6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 )
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7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 )
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8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 )
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9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 )
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10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 )
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11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 )
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12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 )
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13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 )
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14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 )
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15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 )
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16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 )
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17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 )
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18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 )
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19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 )
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20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 )
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21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 )
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22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 )
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23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 )
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24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 )
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25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 )
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26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 )
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27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 )
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28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 )
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29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 )
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30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 )
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31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 )
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32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 )
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33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 )
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34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 )
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35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 )
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36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 )
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37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 )
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38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 )
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39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 )
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40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 )
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41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 )
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42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 )
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43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 )
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44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 )
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45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 )
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46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 )
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47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 )
|
|
48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 )
|
|
49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 )
|
|
50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 )
|
|
51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 )
|
|
52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 )
|
|
53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 )
|
|
54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 )
|
|
55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 )
|
|
56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 )
|
|
57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 )
|
|
58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 )
|
|
59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 )
|
|
60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 )
|
|
61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 )
|
|
62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 )
|
|
63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 )
|
|
64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 )
|
|
|
|
number of k points= 20 gaussian smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
|
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
|
|
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
|
|
k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.1250000
|
|
k( 6) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0625000
|
|
k( 7) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.1250000
|
|
k( 9) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000
|
|
k( 11) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000
|
|
k( 12) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0625000
|
|
k( 13) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.1250000
|
|
k( 14) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
|
|
k( 15) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000
|
|
k( 16) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000
|
|
k( 17) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.1250000
|
|
k( 18) = ( -0.3750000 0.1250000 0.3750000), wk = 0.1250000
|
|
k( 19) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.1250000
|
|
k( 20) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0625000
|
|
|
|
Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 1.67 Mb ( 712, 154)
|
|
NL pseudopotentials 5.56 Mb ( 712, 512)
|
|
Each V/rho on FFT grid 0.22 Mb ( 14400)
|
|
Each G-vector array 0.04 Mb ( 5690)
|
|
G-vector shells 0.00 Mb ( 583)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 6.69 Mb ( 712, 616)
|
|
Each subspace H/S matrix 1.45 Mb ( 308, 308)
|
|
Each <psi_i|beta_j> matrix 1.20 Mb ( 512, 154)
|
|
Arrays for rho mixing 1.76 Mb ( 14400, 8)
|
|
|
|
Check: negative/imaginary core charge= -0.000029 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 255.96421, renormalised to 256.00000
|
|
Starting wfc are 256 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 10.7 secs
|
|
|
|
per-process dynamical memory: 54.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 18.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
|
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Program PWSCF v.5.1 starts on 30Oct2014 at 18:19:12
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|
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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
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
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|
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Parallel version (MPI), running on 16 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 16
|
|
Reading input from si.scf.cg.in
|
|
Warning: card &IONS ignored
|
|
Warning: card ION_DYNAMICS = 'BFGS' ignored
|
|
Warning: card / ignored
|
|
Warning: card &CELL ignored
|
|
Warning: card CELL_DYNAMICS = 'BFGS' ignored
|
|
Warning: card PRESS = 0.0 ignored
|
|
Warning: card / ignored
|
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|
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Current dimensions of program PWSCF are:
|
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Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
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Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized
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|
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Subspace diagonalization in iterative solution of the eigenvalue problem:
|
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 306 306 81 16080 16080 2217
|
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Max 307 307 82 16082 16082 2222
|
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Sum 4897 4897 1305 257295 257295 35513
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bravais-lattice index = 0
|
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lattice parameter (alat) = 20.6591 a.u.
|
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unit-cell volume = 8817.2783 (a.u.)^3
|
|
number of atoms/cell = 64
|
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number of atomic types = 1
|
|
number of electrons = 256.00
|
|
number of Kohn-Sham states= 154
|
|
kinetic-energy cutoff = 36.0000 Ry
|
|
charge density cutoff = 144.0000 Ry
|
|
convergence threshold = 1.0E-08
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
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|
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celldm(1)= 20.659106 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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|
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crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.000000 1.000000 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.000000 )
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|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.000000 )
|
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b(3) = ( 0.000000 0.000000 1.000000 )
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|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: b9d333a40e496bef61db012f150758bf
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1141 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
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|
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atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
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|
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4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
|
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|
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|
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Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 )
|
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2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 )
|
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3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 )
|
|
4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 )
|
|
5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 )
|
|
6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 )
|
|
7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 )
|
|
8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 )
|
|
9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 )
|
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10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 )
|
|
11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 )
|
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12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 )
|
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13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 )
|
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14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 )
|
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15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 )
|
|
16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 )
|
|
17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 )
|
|
18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 )
|
|
19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 )
|
|
20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 )
|
|
21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 )
|
|
22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 )
|
|
23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 )
|
|
24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 )
|
|
25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 )
|
|
26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 )
|
|
27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 )
|
|
28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 )
|
|
29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 )
|
|
30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 )
|
|
31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 )
|
|
32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 )
|
|
33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 )
|
|
34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 )
|
|
35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 )
|
|
36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 )
|
|
37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 )
|
|
38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 )
|
|
39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 )
|
|
40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 )
|
|
41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 )
|
|
42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 )
|
|
43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 )
|
|
44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 )
|
|
45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 )
|
|
46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 )
|
|
47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 )
|
|
48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 )
|
|
49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 )
|
|
50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 )
|
|
51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 )
|
|
52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 )
|
|
53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 )
|
|
54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 )
|
|
55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 )
|
|
56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 )
|
|
57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 )
|
|
58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 )
|
|
59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 )
|
|
60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 )
|
|
61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 )
|
|
62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 )
|
|
63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 )
|
|
64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 )
|
|
|
|
number of k points= 12 gaussian smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000
|
|
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1250000
|
|
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.1250000
|
|
k( 5) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.1250000
|
|
k( 6) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.2500000
|
|
k( 7) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000
|
|
k( 8) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.2500000
|
|
k( 10) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.2500000
|
|
k( 11) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.1250000
|
|
|
|
Dense grid: 257295 G-vectors FFT dimensions: ( 80, 80, 80)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 4.72 Mb ( 2007, 154)
|
|
NL pseudopotentials 15.68 Mb ( 2007, 512)
|
|
Each V/rho on FFT grid 0.49 Mb ( 32000)
|
|
Each G-vector array 0.12 Mb ( 16082)
|
|
G-vector shells 0.01 Mb ( 1247)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 18.86 Mb ( 2007, 616)
|
|
Each subspace H/S matrix 1.45 Mb ( 308, 308)
|
|
Each <psi_i|beta_j> matrix 1.20 Mb ( 512, 154)
|
|
Arrays for rho mixing 3.91 Mb ( 32000, 8)
|
|
|
|
Check: negative/imaginary core charge= -0.000003 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 255.96421, renormalised to 256.00000
|
|
Starting wfc are 256 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
per-process dynamical memory: 100.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-04, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 82.2 secs
|
|
|
|
total energy = -2990.46545924 Ry
|
|
Harris-Foulkes estimate = -2990.88324870 Ry
|
|
estimated scf accuracy < 1.76845863 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.91E-04, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 106.4 secs
|
|
|
|
total energy = -2990.53188114 Ry
|
|
Harris-Foulkes estimate = -2990.53571169 Ry
|
|
estimated scf accuracy < 0.07557367 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-05, avg # of iterations = 8.8
|
|
|
|
total cpu time spent up to now is 159.5 secs
|
|
|
|
total energy = -2990.53882051 Ry
|
|
Harris-Foulkes estimate = -2990.53920240 Ry
|
|
estimated scf accuracy < 0.00153812 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.01E-07, avg # of iterations = 6.4
|
|
|
|
total cpu time spent up to now is 220.8 secs
|
|
|
|
total energy = -2990.53931078 Ry
|
|
Harris-Foulkes estimate = -2990.53967770 Ry
|
|
estimated scf accuracy < 0.00104584 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.09E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 251.9 secs
|
|
|
|
total energy = -2990.53949431 Ry
|
|
Harris-Foulkes estimate = -2990.53952976 Ry
|
|
estimated scf accuracy < 0.00010458 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.09E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 286.1 secs
|
|
|
|
total energy = -2990.53951044 Ry
|
|
Harris-Foulkes estimate = -2990.53952730 Ry
|
|
estimated scf accuracy < 0.00004879 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 315.9 secs
|
|
|
|
total energy = -2990.53951858 Ry
|
|
Harris-Foulkes estimate = -2990.53951892 Ry
|
|
estimated scf accuracy < 0.00000087 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 362.6 secs
|
|
|
|
total energy = -2990.53951905 Ry
|
|
Harris-Foulkes estimate = -2990.53951920 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-10, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 391.2 secs
|
|
|
|
total energy = -2990.53951900 Ry
|
|
Harris-Foulkes estimate = -2990.53951911 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.73E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 421.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 32144 PWs) bands (ev):
|
|
|
|
-5.7765 -4.9790 -4.9778 -4.9774 -4.4555 -4.4543 -4.4539 -4.2446
|
|
-4.2435 -4.2431 -3.7784 -3.7759 -3.7758 -3.7756 -3.7749 -3.7746
|
|
-3.7385 -3.5232 -3.5216 -3.5215 -3.3586 -3.3575 -3.3569 -2.2026
|
|
-2.2008 -2.2007 -2.0098 -2.0075 -2.0074 -2.0072 -2.0063 -2.0063
|
|
-1.2619 -1.2602 -1.2600 -1.2159 -1.2137 -1.2136 -1.2134 -1.2123
|
|
-1.2123 -0.8193 -0.8182 -0.8171 -0.5847 -0.0517 -0.0497 -0.0492
|
|
0.4489 0.4508 0.4508 0.4510 0.4527 0.4530 1.0482 1.0498
|
|
1.0501 1.8300 1.8318 1.8324 2.0300 2.0307 2.0309 2.0311
|
|
2.0314 2.0321 2.0870 2.0879 2.0882 2.4657 2.4660 2.4668
|
|
2.4669 2.4678 2.4681 2.6141 2.6153 2.6155 2.6157 2.6159
|
|
2.6168 2.8568 2.8580 2.8588 2.8969 2.8980 2.8980 3.0128
|
|
3.0137 3.0138 3.2462 3.2465 3.2471 3.8358 3.8369 3.8372
|
|
3.9574 3.9578 3.9587 4.3776 4.3795 4.3796 4.4051 4.4057
|
|
4.4063 4.4109 4.4112 4.4127 4.4660 4.4676 4.4681 4.5041
|
|
4.5060 4.5069 4.5070 4.5074 4.5075 4.7234 4.7235 4.7247
|
|
4.8511 4.8528 4.9987 4.9993 5.0007 5.4726 5.9227 5.9247
|
|
6.7746 6.7757 6.7761 7.1330 7.1332 7.1346 7.1714 7.1722
|
|
7.1733 7.5021 7.5427 7.5429 7.5444 7.8116 7.8116 7.8123
|
|
8.1311 8.1319 8.1330 8.6021 8.6838 8.6850 8.7059 8.7066
|
|
8.7077 8.7485
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 32181 PWs) bands (ev):
|
|
|
|
-5.6423 -5.3754 -4.8539 -4.8528 -4.6070 -4.6059 -4.3382 -4.3371
|
|
-4.1474 -4.1088 -4.1077 -3.9676 -3.8110 -3.7107 -3.7096 -3.6066
|
|
-3.6056 -3.3895 -3.3526 -3.2210 -3.2201 -3.0559 -2.8841 -2.8829
|
|
-2.6083 -2.6074 -2.4029 -2.4015 -2.1508 -2.1496 -2.0710 -2.0699
|
|
-1.2438 -1.2425 -1.2237 -1.2224 -0.8929 -0.8914 -0.7579 -0.6689
|
|
-0.6675 -0.5238 -0.5221 -0.4990 -0.4973 -0.4341 -0.2583 -0.1223
|
|
-0.1140 -0.1124 -0.0323 -0.0305 0.4800 0.7821 0.9835 0.9850
|
|
1.4871 1.4883 1.6865 1.6880 1.8412 1.8421 1.8651 1.8659
|
|
2.0231 2.0238 2.1671 2.1679 2.2289 2.2296 2.3340 2.3354
|
|
2.5947 2.5956 2.7467 2.8297 2.8306 2.9538 2.9547 3.0898
|
|
3.0907 3.1229 3.1239 3.1246 3.1254 3.1507 3.2363 3.2374
|
|
3.3671 3.4238 3.4243 3.4256 3.4707 3.4715 3.6060 3.6101
|
|
3.6298 3.7831 3.7843 3.8304 3.9178 3.9190 3.9237 3.9249
|
|
3.9772 3.9777 4.1200 4.1208 4.3497 4.3507 4.4190 4.4695
|
|
4.5504 4.5512 4.5845 4.6234 4.6241 4.7218 4.7676 4.7689
|
|
4.9405 4.9433 4.9849 5.0254 5.0565 5.0579 5.4985 5.6578
|
|
6.7794 6.9101 7.2091 7.2100 7.4868 7.7751 7.7764 7.8921
|
|
7.9348 7.9359 7.9800 8.0618 8.1199 8.1209 8.1478 8.1484
|
|
8.1498 8.1510 8.2081 8.2129 8.2643 8.2654 8.3993 8.4705
|
|
8.6885 8.6888
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 32168 PWs) bands (ev):
|
|
|
|
-5.5096 -5.2459 -5.2453 -4.9879 -4.7321 -4.4942 -4.4935 -4.2752
|
|
-4.2269 -4.0129 -4.0121 -3.8339 -3.7064 -3.7061 -3.5051 -3.5037
|
|
-3.2559 -3.2541 -3.2163 -3.2161 -2.9997 -2.9997 -2.9715 -2.9703
|
|
-2.8121 -2.8121 -2.7358 -2.7342 -2.5388 -2.2484 -2.2463 -2.1699
|
|
-1.1939 -1.0779 -1.0770 -0.8291 -0.7246 -0.7245 -0.7174 -0.7162
|
|
-0.6743 -0.6722 -0.4635 -0.4610 -0.4357 -0.4337 -0.3216 -0.3212
|
|
-0.0772 0.2775 0.2776 0.4329 0.4856 0.4858 0.5986 0.6010
|
|
1.0456 1.0859 1.0861 1.7493 1.7499 1.8693 1.8702 2.1349
|
|
2.1699 2.1711 2.3487 2.3492 2.4122 2.4200 2.4201 2.5914
|
|
2.5921 2.6414 2.6415 2.7520 2.7520 3.0532 3.0534 3.1160
|
|
3.1162 3.1579 3.1588 3.1944 3.1964 3.2827 3.2837 3.4367
|
|
3.4384 3.4584 3.4725 3.4728 3.4841 3.4842 3.6127 3.6130
|
|
3.6490 3.6512 3.6548 3.8613 3.9454 3.9477 3.9485 3.9704
|
|
3.9751 4.0361 4.0371 4.0920 4.0930 4.1292 4.2678 4.2680
|
|
4.3591 4.3604 4.4237 4.4797 4.5453 4.5456 4.5464 4.7449
|
|
4.7527 4.9573 4.9583 5.1200 5.4255 5.4285 5.5039 5.8075
|
|
7.0511 7.2963 7.2973 7.4842 7.4858 7.5172 7.5705 7.5724
|
|
7.8642 7.9784 8.1823 8.1846 8.1862 8.2392 8.2405 8.2552
|
|
8.2562 8.2581 8.3389 8.3409 8.4089 8.4098 8.4649 8.4659
|
|
8.5415 8.5427
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 32147 PWs) bands (ev):
|
|
|
|
-5.3785 -5.1191 -5.1179 -5.1176 -4.8666 -4.8655 -4.8651 -4.6250
|
|
-3.6140 -3.6129 -3.6124 -3.4423 -3.4397 -3.4397 -3.4395 -3.4388
|
|
-3.4385 -3.3386 -3.3369 -3.3369 -2.9109 -2.9091 -2.9090 -2.8597
|
|
-2.8587 -2.8577 -2.8153 -2.8129 -2.8128 -2.8126 -2.8118 -2.8116
|
|
-0.7148 -0.7122 -0.7117 -0.5933 -0.5910 -0.5910 -0.5908 -0.5896
|
|
-0.5894 -0.4624 -0.4611 -0.4602 -0.4251 -0.4235 -0.4230 -0.0640
|
|
-0.0620 -0.0619 -0.0618 -0.0605 -0.0600 0.3311 0.3331 0.3336
|
|
1.0541 1.7550 1.7563 1.7565 2.2153 2.2163 2.2168 2.2168
|
|
2.2174 2.2180 2.2480 2.2490 2.2493 2.4002 2.4012 2.4013
|
|
2.4817 2.4829 2.4832 2.8125 2.8126 2.8133 2.8133 2.8147
|
|
2.8152 2.9245 2.9258 2.9260 3.0433 3.0447 3.0448 3.2495
|
|
3.5724 3.5728 3.5735 3.5792 3.5807 3.5811 3.5812 3.5817
|
|
3.5820 3.7985 3.7990 3.7999 3.8777 3.8791 3.8799 3.8801
|
|
3.8802 3.8807 3.9597 3.9602 3.9611 4.1524 4.1526 4.1536
|
|
4.6324 4.6339 4.6344 5.0186 5.0189 5.0202 5.0714 5.0731
|
|
5.2135 5.2155 5.2160 5.3456 5.3460 5.3476 5.4833 5.4851
|
|
7.1988 7.2000 7.2003 7.4818 7.4827 7.4840 7.6637 7.6646
|
|
7.6657 7.7171 7.7177 7.7191 7.7191 7.7193 7.7203 7.7542
|
|
7.9303 7.9314 7.9319 7.9940 7.9951 7.9956 7.9957 7.9968
|
|
8.2051 8.2055
|
|
|
|
k = 0.1250 0.1250-0.1250 ( 32144 PWs) bands (ev):
|
|
|
|
-5.7765 -4.9787 -4.9783 -4.9771 -4.4553 -4.4549 -4.4537 -4.2444
|
|
-4.2440 -4.2429 -3.7770 -3.7766 -3.7760 -3.7758 -3.7756 -3.7732
|
|
-3.7391 -3.5225 -3.5224 -3.5207 -3.3588 -3.3582 -3.3571 -2.2020
|
|
-2.2018 -2.2001 -2.0086 -2.0085 -2.0076 -2.0074 -2.0072 -2.0050
|
|
-1.2615 -1.2613 -1.2596 -1.2149 -1.2148 -1.2137 -1.2136 -1.2134
|
|
-1.2112 -0.8199 -0.8187 -0.8176 -0.5832 -0.0501 -0.0497 -0.0476
|
|
0.4488 0.4491 0.4507 0.4510 0.4510 0.4528 1.0489 1.0493
|
|
1.0508 1.8309 1.8316 1.8333 2.0299 2.0306 2.0310 2.0312
|
|
2.0313 2.0320 2.0869 2.0872 2.0881 2.4655 2.4659 2.4668
|
|
2.4668 2.4677 2.4680 2.6143 2.6152 2.6155 2.6156 2.6158
|
|
2.6170 2.8563 2.8571 2.8582 2.8975 2.8976 2.8988 3.0135
|
|
3.0136 3.0145 3.2456 3.2463 3.2466 3.8359 3.8362 3.8372
|
|
3.9568 3.9577 3.9582 4.3796 4.3798 4.3814 4.4039 4.4055
|
|
4.4061 4.4105 4.4111 4.4115 4.4676 4.4681 4.4695 4.5061
|
|
4.5063 4.5066 4.5067 4.5077 4.5099 4.7221 4.7233 4.7235
|
|
4.8508 4.8524 4.9977 4.9991 4.9996 5.4743 5.9217 5.9238
|
|
6.7743 6.7748 6.7759 7.1330 7.1345 7.1346 7.1713 7.1724
|
|
7.1732 7.5017 7.5421 7.5436 7.5438 7.8115 7.8122 7.8123
|
|
8.1304 8.1315 8.1323 8.6011 8.6843 8.6856 8.7053 8.7063
|
|
8.7071 8.7483
|
|
|
|
k = 0.1250 0.1250-0.3750 ( 32181 PWs) bands (ev):
|
|
|
|
-5.6424 -5.3754 -4.8538 -4.8527 -4.6071 -4.6060 -4.3383 -4.3372
|
|
-4.1472 -4.1086 -4.1075 -3.9680 -3.8110 -3.7107 -3.7096 -3.6066
|
|
-3.6056 -3.3888 -3.3531 -3.2208 -3.2198 -3.0558 -2.8847 -2.8835
|
|
-2.6087 -2.6077 -2.4021 -2.4007 -2.1507 -2.1495 -2.0711 -2.0699
|
|
-1.2440 -1.2426 -1.2235 -1.2222 -0.8942 -0.8927 -0.7595 -0.6683
|
|
-0.6668 -0.5239 -0.5222 -0.4976 -0.4960 -0.4328 -0.2586 -0.1211
|
|
-0.1146 -0.1131 -0.0322 -0.0305 0.4790 0.7826 0.9824 0.9838
|
|
1.4881 1.4893 1.6872 1.6887 1.8412 1.8421 1.8649 1.8658
|
|
2.0236 2.0242 2.1667 2.1675 2.2283 2.2291 2.3332 2.3346
|
|
2.5954 2.5962 2.7458 2.8301 2.8310 2.9540 2.9548 3.0889
|
|
3.0899 3.1224 3.1237 3.1240 3.1248 3.1510 3.2368 3.2380
|
|
3.3671 3.4238 3.4244 3.4251 3.4708 3.4715 3.6060 3.6110
|
|
3.6308 3.7841 3.7852 3.8290 3.9185 3.9199 3.9231 3.9242
|
|
3.9773 3.9777 4.1190 4.1198 4.3507 4.3518 4.4179 4.4697
|
|
4.5508 4.5516 4.5842 4.6225 4.6232 4.7234 4.7686 4.7699
|
|
4.9409 4.9432 4.9846 5.0272 5.0553 5.0567 5.4986 5.6557
|
|
6.7793 6.9102 7.2082 7.2091 7.4869 7.7749 7.7762 7.8916
|
|
7.9356 7.9367 7.9799 8.0619 8.1190 8.1200 8.1473 8.1480
|
|
8.1507 8.1518 8.2081 8.2132 8.2646 8.2657 8.3993 8.4708
|
|
8.6875 8.6885
|
|
|
|
k = 0.3750-0.1250 0.1250 ( 32181 PWs) bands (ev):
|
|
|
|
-5.6424 -5.3754 -4.8536 -4.8530 -4.6068 -4.6062 -4.3380 -4.3375
|
|
-4.1475 -4.1085 -4.1080 -3.9681 -3.8110 -3.7106 -3.7092 -3.6066
|
|
-3.6050 -3.3896 -3.3532 -3.2208 -3.2199 -3.0559 -2.8842 -2.8837
|
|
-2.6084 -2.6073 -2.4022 -2.4019 -2.1507 -2.1494 -2.0710 -2.0697
|
|
-1.2438 -1.2429 -1.2235 -1.2227 -0.8933 -0.8916 -0.7578 -0.6683
|
|
-0.6680 -0.5243 -0.5233 -0.4979 -0.4964 -0.4325 -0.2584 -0.1210
|
|
-0.1140 -0.1135 -0.0325 -0.0319 0.4803 0.7824 0.9831 0.9849
|
|
1.4876 1.4895 1.6869 1.6876 1.8415 1.8417 1.8651 1.8654
|
|
2.0236 2.0236 2.1672 2.1675 2.2291 2.2292 2.3334 2.3344
|
|
2.5955 2.5957 2.7465 2.8302 2.8303 2.9537 2.9541 3.0896
|
|
3.0905 3.1228 3.1234 3.1245 3.1247 3.1514 3.2368 3.2372
|
|
3.3665 3.4239 3.4245 3.4265 3.4704 3.4709 3.6054 3.6107
|
|
3.6307 3.7839 3.7847 3.8299 3.9185 3.9187 3.9235 3.9243
|
|
3.9771 3.9788 4.1198 4.1204 4.3505 4.3513 4.4189 4.4687
|
|
4.5507 4.5531 4.5834 4.6230 4.6253 4.7230 4.7684 4.7689
|
|
4.9391 4.9428 4.9838 5.0270 5.0561 5.0569 5.4974 5.6575
|
|
6.7790 6.9100 7.2084 7.2098 7.4872 7.7749 7.7763 7.8916
|
|
7.9351 7.9364 7.9798 8.0621 8.1194 8.1205 8.1473 8.1483
|
|
8.1505 8.1515 8.2071 8.2126 8.2651 8.2652 8.3992 8.4702
|
|
8.6882 8.6896
|
|
|
|
k =-0.3750-0.1250-0.1250 ( 32181 PWs) bands (ev):
|
|
|
|
-5.6424 -5.3754 -4.8536 -4.8530 -4.6068 -4.6062 -4.3379 -4.3374
|
|
-4.1471 -4.1084 -4.1079 -3.9676 -3.8110 -3.7111 -3.7097 -3.6072
|
|
-3.6056 -3.3888 -3.3525 -3.2209 -3.2201 -3.0559 -2.8839 -2.8835
|
|
-2.6087 -2.6077 -2.4017 -2.4014 -2.1508 -2.1496 -2.0712 -2.0699
|
|
-1.2436 -1.2427 -1.2232 -1.2223 -0.8941 -0.8924 -0.7595 -0.6677
|
|
-0.6674 -0.5227 -0.5218 -0.4985 -0.4971 -0.4343 -0.2585 -0.1224
|
|
-0.1135 -0.1130 -0.0309 -0.0302 0.4787 0.7823 0.9825 0.9842
|
|
1.4869 1.4888 1.6875 1.6883 1.8416 1.8419 1.8655 1.8657
|
|
2.0237 2.0237 2.1671 2.1674 2.2287 2.2289 2.3342 2.3352
|
|
2.5953 2.5955 2.7460 2.8304 2.8305 2.9546 2.9549 3.0891
|
|
3.0900 3.1232 3.1237 3.1248 3.1248 3.1502 3.2371 3.2374
|
|
3.3676 3.4227 3.4244 3.4251 3.4715 3.4719 3.6067 3.6102
|
|
3.6300 3.7837 3.7845 3.8295 3.9190 3.9191 3.9237 3.9243
|
|
3.9761 3.9778 4.1194 4.1200 4.3502 4.3509 4.4180 4.4704
|
|
4.5488 4.5513 4.5853 4.6215 4.6236 4.7222 4.7687 4.7691
|
|
4.9412 4.9447 4.9859 5.0255 5.0563 5.0571 5.4997 5.6560
|
|
6.7797 6.9104 7.2085 7.2098 7.4865 7.7750 7.7764 7.8920
|
|
7.9351 7.9364 7.9800 8.0617 8.1194 8.1205 8.1472 8.1480
|
|
8.1504 8.1516 8.2088 8.2138 8.2648 8.2649 8.3993 8.4712
|
|
8.6872 8.6880
|
|
|
|
k = 0.3750 0.1250-0.3750 ( 32168 PWs) bands (ev):
|
|
|
|
-5.5096 -5.2461 -5.2451 -4.9879 -4.7321 -4.4943 -4.4933 -4.2754
|
|
-4.2271 -4.0128 -4.0119 -3.8339 -3.7070 -3.7058 -3.5048 -3.5036
|
|
-3.2551 -3.2543 -3.2168 -3.2155 -3.0011 -2.9997 -2.9712 -2.9701
|
|
-2.8130 -2.8117 -2.7352 -2.7343 -2.5396 -2.2470 -2.2465 -2.1702
|
|
-1.1936 -1.0790 -1.0775 -0.8277 -0.7259 -0.7243 -0.7186 -0.7169
|
|
-0.6725 -0.6708 -0.4620 -0.4614 -0.4355 -0.4340 -0.3227 -0.3211
|
|
-0.0774 0.2758 0.2776 0.4341 0.4845 0.4859 0.6003 0.6009
|
|
1.0466 1.0850 1.0864 1.7487 1.7503 1.8690 1.8697 2.1356
|
|
2.1709 2.1712 2.3483 2.3495 2.4128 2.4189 2.4199 2.5912
|
|
2.5918 2.6402 2.6411 2.7523 2.7530 3.0524 3.0536 3.1153
|
|
3.1161 3.1568 3.1578 3.1963 3.1967 3.2827 3.2835 3.4377
|
|
3.4385 3.4578 3.4718 3.4729 3.4830 3.4842 3.6119 3.6127
|
|
3.6507 3.6515 3.6545 3.8606 3.9465 3.9487 3.9494 3.9718
|
|
3.9755 4.0360 4.0369 4.0927 4.0938 4.1286 4.2667 4.2678
|
|
4.3602 4.3613 4.4227 4.4811 4.5447 4.5455 4.5465 4.7441
|
|
4.7526 4.9565 4.9578 5.1196 5.4282 5.4284 5.5025 5.8061
|
|
7.0502 7.2958 7.2969 7.4845 7.4853 7.5164 7.5720 7.5727
|
|
7.8636 7.9779 8.1818 8.1854 8.1861 8.2388 8.2401 8.2557
|
|
8.2567 8.2578 8.3402 8.3406 8.4087 8.4096 8.4654 8.4662
|
|
8.5416 8.5429
|
|
|
|
k =-0.3750-0.1250-0.3750 ( 32168 PWs) bands (ev):
|
|
|
|
-5.5096 -5.2461 -5.2451 -4.9880 -4.7322 -4.4943 -4.4933 -4.2751
|
|
-4.2269 -4.0129 -4.0119 -3.8343 -3.7069 -3.7058 -3.5047 -3.5036
|
|
-3.2551 -3.2543 -3.2174 -3.2161 -3.0003 -2.9989 -2.9713 -2.9701
|
|
-2.8132 -2.8119 -2.7351 -2.7343 -2.5392 -2.2469 -2.2464 -2.1707
|
|
-1.1929 -1.0791 -1.0776 -0.8284 -0.7260 -0.7243 -0.7185 -0.7168
|
|
-0.6742 -0.6725 -0.4615 -0.4610 -0.4341 -0.4325 -0.3226 -0.3210
|
|
-0.0760 0.2757 0.2775 0.4328 0.4847 0.4861 0.6000 0.6005
|
|
1.0452 1.0848 1.0862 1.7496 1.7511 1.8689 1.8697 2.1353
|
|
2.1712 2.1715 2.3483 2.3494 2.4134 2.4190 2.4200 2.5918
|
|
2.5924 2.6403 2.6412 2.7515 2.7521 3.0525 3.0537 3.1151
|
|
3.1160 3.1569 3.1580 3.1959 3.1963 3.2834 3.2842 3.4379
|
|
3.4387 3.4578 3.4717 3.4726 3.4838 3.4852 3.6121 3.6129
|
|
3.6503 3.6510 3.6560 3.8606 3.9451 3.9478 3.9482 3.9709
|
|
3.9748 4.0369 4.0378 4.0918 4.0928 4.1284 4.2671 4.2682
|
|
4.3590 4.3601 4.4230 4.4794 4.5446 4.5455 4.5463 4.7438
|
|
4.7540 4.9578 4.9592 5.1205 5.4282 5.4284 5.5027 5.8060
|
|
7.0503 7.2965 7.2975 7.4850 7.4857 7.5163 7.5720 7.5726
|
|
7.8635 7.9785 8.1816 8.1847 8.1856 8.2395 8.2409 8.2552
|
|
8.2557 8.2576 8.3406 8.3410 8.4095 8.4104 8.4650 8.4659
|
|
8.5411 8.5427
|
|
|
|
k = 0.1250 0.3750-0.3750 ( 32168 PWs) bands (ev):
|
|
|
|
-5.5097 -5.2459 -5.2453 -4.9880 -4.7322 -4.4941 -4.4934 -4.2754
|
|
-4.2270 -4.0127 -4.0119 -3.8343 -3.7067 -3.7063 -3.5046 -3.5033
|
|
-3.2552 -3.2535 -3.2168 -3.2166 -3.0003 -3.0002 -2.9712 -2.9699
|
|
-2.8128 -2.8128 -2.7353 -2.7336 -2.5400 -2.2471 -2.2450 -2.1709
|
|
-1.1927 -1.0796 -1.0788 -0.8270 -0.7262 -0.7256 -0.7187 -0.7181
|
|
-0.6729 -0.6707 -0.4619 -0.4595 -0.4344 -0.4323 -0.3226 -0.3221
|
|
-0.0761 0.2757 0.2758 0.4340 0.4848 0.4850 0.5999 0.6023
|
|
1.0462 1.0850 1.0853 1.7500 1.7505 1.8684 1.8693 2.1360
|
|
2.1713 2.1725 2.3486 2.3490 2.4141 2.4187 2.4188 2.5915
|
|
2.5923 2.6399 2.6399 2.7524 2.7524 3.0527 3.0530 3.1151
|
|
3.1152 3.1560 3.1569 3.1962 3.1981 3.2832 3.2841 3.4380
|
|
3.4397 3.4572 3.4717 3.4721 3.4838 3.4841 3.6118 3.6121
|
|
3.6507 3.6523 3.6561 3.8599 3.9464 3.9484 3.9495 3.9723
|
|
3.9751 4.0366 4.0377 4.0925 4.0936 4.1278 4.2668 4.2671
|
|
4.3598 4.3612 4.4220 4.4808 4.5446 4.5454 4.5457 4.7431
|
|
4.7539 4.9574 4.9584 5.1201 5.4280 5.4311 5.5013 5.8046
|
|
7.0494 7.2961 7.2970 7.4845 7.4862 7.5155 7.5722 7.5741
|
|
7.8628 7.9780 8.1812 8.1847 8.1862 8.2392 8.2404 8.2553
|
|
8.2568 8.2571 8.3402 8.3423 8.4093 8.4102 8.4601 8.4653
|
|
8.4664 8.5415
|
|
|
|
k = 0.3750 0.3750-0.3750 ( 32147 PWs) bands (ev):
|
|
|
|
-5.3786 -5.1188 -5.1184 -5.1172 -4.8663 -4.8660 -4.8648 -4.6252
|
|
-3.6141 -3.6135 -3.6124 -3.4408 -3.4406 -3.4398 -3.4396 -3.4395
|
|
-3.4371 -3.3379 -3.3378 -3.3361 -2.9102 -2.9100 -2.9083 -2.8605
|
|
-2.8594 -2.8585 -2.8138 -2.8138 -2.8130 -2.8128 -2.8127 -2.8103
|
|
-0.7125 -0.7120 -0.7095 -0.5926 -0.5923 -0.5911 -0.5909 -0.5909
|
|
-0.5887 -0.4630 -0.4620 -0.4607 -0.4252 -0.4248 -0.4231 -0.0637
|
|
-0.0633 -0.0621 -0.0619 -0.0618 -0.0598 0.3326 0.3331 0.3351
|
|
1.0552 1.7551 1.7554 1.7566 2.2154 2.2160 2.2167 2.2167
|
|
2.2172 2.2180 2.2478 2.2481 2.2492 2.4014 2.4015 2.4025
|
|
2.4815 2.4818 2.4830 2.8115 2.8119 2.8133 2.8133 2.8140
|
|
2.8141 2.9244 2.9246 2.9259 3.0448 3.0449 3.0463 3.2507
|
|
3.5718 3.5726 3.5728 3.5802 3.5805 3.5808 3.5810 3.5814
|
|
3.5830 3.7980 3.7989 3.7994 3.8795 3.8799 3.8801 3.8802
|
|
3.8811 3.8825 3.9591 3.9600 3.9607 4.1515 4.1524 4.1527
|
|
4.6337 4.6342 4.6357 5.0174 5.0188 5.0191 5.0709 5.0726
|
|
5.2155 5.2160 5.2181 5.3442 5.3458 5.3462 5.4826 5.4844
|
|
7.1985 7.1988 7.2000 7.4812 7.4825 7.4834 7.6631 7.6642
|
|
7.6651 7.7178 7.7189 7.7191 7.7191 7.7205 7.7210 7.7537
|
|
7.9299 7.9304 7.9315 7.9937 7.9953 7.9956 7.9956 7.9967
|
|
7.9978 8.2052
|
|
|
|
the Fermi energy is 6.3389 ev
|
|
|
|
! total energy = -2990.53951900 Ry
|
|
Harris-Foulkes estimate = -2990.53951902 Ry
|
|
estimated scf accuracy < 9.5E-09 Ry
|
|
|
|
total all-electron energy = -37124.675072 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 178.61736845 Ry
|
|
hartree contribution = 35.68018015 Ry
|
|
xc contribution = -391.43505355 Ry
|
|
ewald contribution = -534.00948853 Ry
|
|
one-center paw contrib. = -2279.39252526 Ry
|
|
smearing contrib. (-TS) = -0.00000026 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00533367 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00001046 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00001914 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000011 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00001914 0.00000000 0.00000000
|
|
atom 6 type 1 force = 0.00000011 0.00000000 0.00000000
|
|
atom 7 type 1 force = -0.00015820 0.00000000 0.00000000
|
|
atom 8 type 1 force = 0.00000716 0.00000000 0.00000000
|
|
atom 9 type 1 force = -0.00017752 0.00003960 0.00003960
|
|
atom 10 type 1 force = 0.00000224 0.00000214 0.00000214
|
|
atom 11 type 1 force = -0.00017061 0.00003638 -0.00003638
|
|
atom 12 type 1 force = -0.00000299 0.00000444 -0.00000444
|
|
atom 13 type 1 force = -0.00017061 -0.00003638 0.00003638
|
|
atom 14 type 1 force = -0.00000299 -0.00000444 0.00000444
|
|
atom 15 type 1 force = -0.00017752 -0.00003960 -0.00003960
|
|
atom 16 type 1 force = 0.00000224 -0.00000214 -0.00000214
|
|
atom 17 type 1 force = 0.00007949 -0.00004210 0.00007366
|
|
atom 18 type 1 force = 0.00007754 -0.00003524 -0.00007965
|
|
atom 19 type 1 force = 0.00001355 -0.00000070 -0.00002181
|
|
atom 20 type 1 force = 0.00001546 -0.00000516 0.00002641
|
|
atom 21 type 1 force = 0.00007949 0.00004210 -0.00007366
|
|
atom 22 type 1 force = 0.00007754 0.00003524 0.00007965
|
|
atom 23 type 1 force = 0.00001355 0.00000070 0.00002181
|
|
atom 24 type 1 force = 0.00001546 0.00000516 -0.00002641
|
|
atom 25 type 1 force = 0.00007949 0.00007366 -0.00004210
|
|
atom 26 type 1 force = 0.00007754 -0.00007965 -0.00003524
|
|
atom 27 type 1 force = 0.00007949 -0.00007366 0.00004210
|
|
atom 28 type 1 force = 0.00007754 0.00007965 0.00003524
|
|
atom 29 type 1 force = 0.00001355 -0.00002181 -0.00000070
|
|
atom 30 type 1 force = 0.00001546 0.00002641 -0.00000516
|
|
atom 31 type 1 force = 0.00001355 0.00002181 0.00000070
|
|
atom 32 type 1 force = 0.00001546 -0.00002641 0.00000516
|
|
atom 33 type 1 force = -0.00000602 0.00001250 0.00001250
|
|
atom 34 type 1 force = 0.00008708 0.00000855 0.00000855
|
|
atom 35 type 1 force = 0.00000942 0.00000731 0.00000356
|
|
atom 36 type 1 force = -0.00001834 0.00001720 0.00001456
|
|
atom 37 type 1 force = 0.00000942 0.00000356 0.00000731
|
|
atom 38 type 1 force = -0.00001834 0.00001456 0.00001720
|
|
atom 39 type 1 force = 0.00000031 0.00001552 0.00001552
|
|
atom 40 type 1 force = 0.00129172 0.00087774 0.00087774
|
|
atom 41 type 1 force = 0.00000031 -0.00001552 -0.00001552
|
|
atom 42 type 1 force = 0.00129172 -0.00087774 -0.00087774
|
|
atom 43 type 1 force = 0.00000942 -0.00000356 -0.00000731
|
|
atom 44 type 1 force = -0.00001834 -0.00001456 -0.00001720
|
|
atom 45 type 1 force = 0.00000942 -0.00000731 -0.00000356
|
|
atom 46 type 1 force = -0.00001834 -0.00001720 -0.00001456
|
|
atom 47 type 1 force = -0.00000602 -0.00001250 -0.00001250
|
|
atom 48 type 1 force = 0.00008708 -0.00000855 -0.00000855
|
|
atom 49 type 1 force = -0.00002239 -0.00001148 0.00001685
|
|
atom 50 type 1 force = 0.00001020 -0.00001010 0.00000951
|
|
atom 51 type 1 force = 0.00128742 -0.00085487 0.00085487
|
|
atom 52 type 1 force = -0.00000427 -0.00000913 0.00000913
|
|
atom 53 type 1 force = 0.00008694 -0.00000827 0.00000827
|
|
atom 54 type 1 force = -0.00000631 -0.00000884 0.00000884
|
|
atom 55 type 1 force = -0.00002239 -0.00001685 0.00001148
|
|
atom 56 type 1 force = 0.00001020 -0.00000951 0.00001010
|
|
atom 57 type 1 force = -0.00002239 0.00001685 -0.00001148
|
|
atom 58 type 1 force = 0.00001020 0.00000951 -0.00001010
|
|
atom 59 type 1 force = 0.00008694 0.00000827 -0.00000827
|
|
atom 60 type 1 force = -0.00000631 0.00000884 -0.00000884
|
|
atom 61 type 1 force = 0.00128742 0.00085487 -0.00085487
|
|
atom 62 type 1 force = -0.00000427 0.00000913 -0.00000913
|
|
atom 63 type 1 force = -0.00002239 0.00001148 -0.00001685
|
|
atom 64 type 1 force = 0.00001020 0.00001010 -0.00000951
|
|
|
|
Total force = 0.006436 Total SCF correction = 0.000158
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.63
|
|
0.00000424 0.00000000 0.00000000 0.62 0.00 0.00
|
|
0.00000000 0.00000427 0.00000080 0.00 0.63 0.12
|
|
0.00000000 0.00000080 0.00000427 0.00 0.12 0.63
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 16.12s CPU 16.28s WALL ( 1 calls)
|
|
electrons : 401.46s CPU 405.04s WALL ( 1 calls)
|
|
forces : 6.70s CPU 6.71s WALL ( 1 calls)
|
|
stress : 26.03s CPU 26.08s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 15.25s CPU 15.40s WALL ( 1 calls)
|
|
potinit : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 362.59s CPU 366.06s WALL ( 11 calls)
|
|
sum_band : 34.68s CPU 34.77s WALL ( 11 calls)
|
|
v_of_rho : 0.25s CPU 0.25s WALL ( 11 calls)
|
|
newd : 2.61s CPU 2.62s WALL ( 11 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 1.88s CPU 1.92s WALL ( 300 calls)
|
|
cegterg : 357.27s CPU 360.59s WALL ( 132 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 164.89s CPU 165.44s WALL ( 578 calls)
|
|
s_psi : 42.22s CPU 42.28s WALL ( 578 calls)
|
|
g_psi : 0.93s CPU 0.93s WALL ( 434 calls)
|
|
cdiaghg : 75.45s CPU 75.56s WALL ( 554 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 42.28s CPU 42.33s WALL ( 578 calls)
|
|
|
|
General routines
|
|
calbec : 63.12s CPU 63.30s WALL ( 734 calls)
|
|
fft : 0.25s CPU 0.26s WALL ( 170 calls)
|
|
fftw : 85.89s CPU 86.13s WALL ( 131972 calls)
|
|
davcio : 0.00s CPU 0.17s WALL ( 12 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 23.47s CPU 23.56s WALL ( 132142 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 1.61s CPU 1.61s WALL ( 11 calls)
|
|
PAW_symme : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
|
|
PWSCF : 7m30.59s CPU 7m34.58s WALL
|
|
|
|
|
|
This run was terminated on: 18:26:46 30Oct2014
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|