mirror of https://github.com/phonopy/phonopy.git
479 lines
24 KiB
Plaintext
479 lines
24 KiB
Plaintext
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Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52
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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 NaCl-001.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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file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized
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file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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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 644 644 165 49140 49140 6426
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Max 645 645 167 49142 49142 6427
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Sum 10309 10309 2661 786247 786247 102831
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bravais-lattice index = 0
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lattice parameter (alat) = 21.5062 a.u.
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unit-cell volume = 9947.0070 (a.u.)^3
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number of atoms/cell = 64
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number of atomic types = 2
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number of electrons = 512.00
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number of Kohn-Sham states= 256
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kinetic-energy cutoff = 70.0000 Ry
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charge density cutoff = 280.0000 Ry
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convergence threshold = 1.0E-09
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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 0)
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celldm(1)= 21.506223 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 Na read from file:
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/home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF
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MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327
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Pseudo is Projector augmented-wave, Zval = 9.0
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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 1121 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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PseudoPot. # 2 for Cl read from file:
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/home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: c57bcf6588f50c5ec919311ada3dc462
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Pseudo is Projector augmented-wave + core cor, Zval = 7.0
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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 1157 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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Na 9.00 22.98977 Na( 1.00)
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Cl 7.00 35.45300 Cl( 1.00)
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8 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 Na tau( 1) = ( 0.0009300 0.0000000 0.0000000 )
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2 Na tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
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3 Na tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
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4 Na tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 Na tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
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6 Na tau( 6) = ( 0.5000000 0.0000000 0.5000000 )
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7 Na tau( 7) = ( 0.0000000 0.5000000 0.5000000 )
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8 Na tau( 8) = ( 0.5000000 0.5000000 0.5000000 )
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9 Na tau( 9) = ( 0.0000000 0.2500000 0.2500000 )
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10 Na tau( 10) = ( 0.5000000 0.2500000 0.2500000 )
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11 Na tau( 11) = ( 0.0000000 0.7500000 0.2500000 )
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12 Na tau( 12) = ( 0.5000000 0.7500000 0.2500000 )
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13 Na tau( 13) = ( 0.0000000 0.2500000 0.7500000 )
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14 Na tau( 14) = ( 0.5000000 0.2500000 0.7500000 )
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15 Na tau( 15) = ( 0.0000000 0.7500000 0.7500000 )
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16 Na tau( 16) = ( 0.5000000 0.7500000 0.7500000 )
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17 Na tau( 17) = ( 0.2500000 0.0000000 0.2500000 )
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18 Na tau( 18) = ( 0.7500000 0.0000000 0.2500000 )
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19 Na tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
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20 Na tau( 20) = ( 0.7500000 0.5000000 0.2500000 )
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21 Na tau( 21) = ( 0.2500000 0.0000000 0.7500000 )
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22 Na tau( 22) = ( 0.7500000 0.0000000 0.7500000 )
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23 Na tau( 23) = ( 0.2500000 0.5000000 0.7500000 )
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24 Na tau( 24) = ( 0.7500000 0.5000000 0.7500000 )
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25 Na tau( 25) = ( 0.2500000 0.2500000 0.0000000 )
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26 Na tau( 26) = ( 0.7500000 0.2500000 0.0000000 )
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27 Na tau( 27) = ( 0.2500000 0.7500000 0.0000000 )
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28 Na tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
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29 Na tau( 29) = ( 0.2500000 0.2500000 0.5000000 )
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30 Na tau( 30) = ( 0.7500000 0.2500000 0.5000000 )
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31 Na tau( 31) = ( 0.2500000 0.7500000 0.5000000 )
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32 Na tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
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33 Cl tau( 33) = ( 0.2500000 0.2500000 0.2500000 )
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34 Cl tau( 34) = ( 0.7500000 0.2500000 0.2500000 )
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35 Cl tau( 35) = ( 0.2500000 0.7500000 0.2500000 )
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36 Cl tau( 36) = ( 0.7500000 0.7500000 0.2500000 )
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37 Cl tau( 37) = ( 0.2500000 0.2500000 0.7500000 )
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38 Cl tau( 38) = ( 0.7500000 0.2500000 0.7500000 )
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39 Cl tau( 39) = ( 0.2500000 0.7500000 0.7500000 )
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40 Cl tau( 40) = ( 0.7500000 0.7500000 0.7500000 )
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41 Cl tau( 41) = ( 0.2500000 0.0000000 0.0000000 )
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42 Cl tau( 42) = ( 0.7500000 0.0000000 0.0000000 )
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43 Cl tau( 43) = ( 0.2500000 0.5000000 0.0000000 )
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44 Cl tau( 44) = ( 0.7500000 0.5000000 0.0000000 )
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45 Cl tau( 45) = ( 0.2500000 0.0000000 0.5000000 )
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46 Cl tau( 46) = ( 0.7500000 0.0000000 0.5000000 )
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47 Cl tau( 47) = ( 0.2500000 0.5000000 0.5000000 )
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48 Cl tau( 48) = ( 0.7500000 0.5000000 0.5000000 )
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49 Cl tau( 49) = ( 0.0000000 0.2500000 0.0000000 )
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50 Cl tau( 50) = ( 0.5000000 0.2500000 0.0000000 )
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51 Cl tau( 51) = ( 0.0000000 0.7500000 0.0000000 )
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52 Cl tau( 52) = ( 0.5000000 0.7500000 0.0000000 )
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53 Cl tau( 53) = ( 0.0000000 0.2500000 0.5000000 )
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54 Cl tau( 54) = ( 0.5000000 0.2500000 0.5000000 )
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55 Cl tau( 55) = ( 0.0000000 0.7500000 0.5000000 )
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56 Cl tau( 56) = ( 0.5000000 0.7500000 0.5000000 )
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57 Cl tau( 57) = ( 0.0000000 0.0000000 0.2500000 )
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58 Cl tau( 58) = ( 0.5000000 0.0000000 0.2500000 )
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59 Cl tau( 59) = ( 0.0000000 0.5000000 0.2500000 )
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60 Cl tau( 60) = ( 0.5000000 0.5000000 0.2500000 )
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61 Cl tau( 61) = ( 0.0000000 0.0000000 0.7500000 )
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62 Cl tau( 62) = ( 0.5000000 0.0000000 0.7500000 )
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63 Cl tau( 63) = ( 0.0000000 0.5000000 0.7500000 )
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64 Cl tau( 64) = ( 0.5000000 0.5000000 0.7500000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
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Dense grid: 786247 G-vectors FFT dimensions: ( 120, 120, 120)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 23.96 Mb ( 6134, 256)
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NL pseudopotentials 47.92 Mb ( 6134, 512)
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Each V/rho on FFT grid 1.76 Mb ( 115200)
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Each G-vector array 0.37 Mb ( 49142)
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G-vector shells 0.02 Mb ( 2669)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 95.84 Mb ( 6134, 1024)
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Each subspace H/S matrix 4.00 Mb ( 512, 512)
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Each <psi_i|beta_j> matrix 2.00 Mb ( 512, 256)
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Arrays for rho mixing 14.06 Mb ( 115200, 8)
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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starting charge 495.97294, renormalised to 512.00000
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Starting wfc are 384 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 4.7 secs
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per-process dynamical memory: 172.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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total cpu time spent up to now is 10.7 secs
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total energy = -6041.20603805 Ry
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Harris-Foulkes estimate = -6045.69337535 Ry
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estimated scf accuracy < 5.28645710 Ry
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iteration # 2 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.03E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 22.7 secs
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total energy = -6043.01689773 Ry
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Harris-Foulkes estimate = -6043.59224951 Ry
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estimated scf accuracy < 0.77895678 Ry
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iteration # 3 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 32.3 secs
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total energy = -6043.23571556 Ry
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Harris-Foulkes estimate = -6043.25444434 Ry
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estimated scf accuracy < 0.02147730 Ry
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iteration # 4 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.19E-06, avg # of iterations = 4.0
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total cpu time spent up to now is 44.8 secs
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total energy = -6043.24515439 Ry
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Harris-Foulkes estimate = -6043.24634462 Ry
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estimated scf accuracy < 0.00257225 Ry
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iteration # 5 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.02E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 52.9 secs
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total energy = -6043.24549219 Ry
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Harris-Foulkes estimate = -6043.24548845 Ry
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estimated scf accuracy < 0.00002587 Ry
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iteration # 6 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.05E-09, avg # of iterations = 4.0
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total cpu time spent up to now is 68.3 secs
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total energy = -6043.24556318 Ry
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Harris-Foulkes estimate = -6043.24556762 Ry
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estimated scf accuracy < 0.00000992 Ry
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iteration # 7 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.94E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 75.9 secs
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total energy = -6043.24556342 Ry
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Harris-Foulkes estimate = -6043.24556419 Ry
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estimated scf accuracy < 0.00000140 Ry
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iteration # 8 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.73E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 85.6 secs
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total energy = -6043.24556395 Ry
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Harris-Foulkes estimate = -6043.24556397 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 9 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.29E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 94.5 secs
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total energy = -6043.24556394 Ry
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Harris-Foulkes estimate = -6043.24556396 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 10 ecut= 70.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.22E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 103.6 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 98322 PWs) bands (ev):
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-48.1202 -48.1201 -48.1201 -48.1200 -48.1187 -48.1185 -48.1185 -48.1184
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-48.1183 -48.1181 -48.1181 -48.1181 -48.1181 -48.1181 -48.1181 -48.1180
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-48.1180 -48.1180 -48.1180 -48.1179 -48.1179 -48.1179 -48.1178 -48.1178
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-48.1176 -48.1175 -48.1175 -48.1174 -48.1161 -48.1160 -48.1160 -48.1159
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-20.0531 -20.0529 -20.0529 -20.0515 -20.0488 -20.0486 -20.0484 -20.0483
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-20.0483 -20.0482 -20.0481 -20.0480 -20.0478 -20.0470 -20.0466 -20.0465
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-20.0461 -20.0459 -20.0455 -20.0455 -20.0454 -20.0452 -20.0451 -20.0449
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-20.0448 -20.0447 -20.0447 -20.0444 -20.0403 -20.0402 -20.0402 -20.0401
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-20.0401 -20.0400 -20.0395 -20.0394 -20.0393 -20.0390 -20.0390 -20.0388
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-20.0381 -20.0379 -20.0378 -20.0367 -20.0365 -20.0365 -20.0364 -20.0363
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-20.0361 -20.0361 -20.0360 -20.0359 -20.0357 -20.0357 -20.0356 -20.0355
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-20.0353 -20.0350 -20.0346 -20.0345 -20.0344 -20.0341 -20.0340 -20.0339
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-20.0337 -20.0337 -20.0334 -20.0334 -20.0331 -20.0331 -20.0330 -20.0327
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-20.0326 -20.0326 -20.0326 -20.0325 -20.0325 -20.0324 -20.0322 -20.0320
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-20.0319 -20.0319 -20.0316 -20.0314 -20.0314 -20.0312 -20.0311 -20.0310
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-20.0308 -20.0305 -20.0304 -20.0302 -20.0301 -20.0296 -20.0294 -20.0293
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-11.7140 -11.6188 -11.6179 -11.6172 -11.5458 -11.5450 -11.5442 -11.4969
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-11.4925 -11.4917 -11.4909 -11.4560 -11.4543 -11.4542 -11.4542 -11.4542
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-11.4529 -11.4431 -11.4430 -11.4428 -11.4169 -11.4160 -11.4154 -11.4102
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-11.4101 -11.4099 -11.4008 -11.3996 -11.3996 -11.3996 -11.3996 -11.3976
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-0.8874 -0.8874 -0.8874 -0.7830 -0.6658 -0.6658 -0.6658 -0.6358
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-0.6349 -0.6341 -0.6261 -0.6257 -0.6254 -0.6253 -0.6249 -0.6246
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-0.5201 -0.5201 -0.5195 -0.5195 -0.5190 -0.5189 -0.4830 -0.4824
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-0.4818 -0.4217 -0.4216 -0.4215 -0.1146 -0.1146 -0.1143 -0.1143
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-0.1140 -0.1140 -0.0591 -0.0588 -0.0585 -0.0383 -0.0381 -0.0378
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0.1489 0.1489 0.1489 0.1899 0.1901 0.1905 0.1905 0.1909
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0.1911 0.2862 0.2864 0.2869 0.2869 0.2874 0.2876 0.3165
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0.3165 0.3165 0.3739 0.3739 0.3739 0.4176 0.4176 0.4176
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0.4490 0.4494 0.4499 0.4690 0.4696 0.4700 0.4839 0.4843
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0.4847 0.4898 0.5020 0.5028 0.5030 0.5030 0.5031 0.5041
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0.5436 0.5436 0.5436 0.6285 0.6285 0.6504 0.6509 0.6513
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0.6599 0.6608 0.6616 0.6888 0.6892 0.6896 0.8041 0.8041
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highest occupied level (ev): 0.8041
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! total energy = -6043.24556394 Ry
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Harris-Foulkes estimate = -6043.24556394 Ry
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estimated scf accuracy < 9.5E-10 Ry
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total all-electron energy = -39940.429322 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -2623.52269882 Ry
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hartree contribution = 1363.88574749 Ry
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xc contribution = -789.46164384 Ry
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ewald contribution = -2182.32845246 Ry
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one-center paw contrib. = -1811.81851631 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.00075614 0.00000000 0.00000000
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atom 2 type 1 force = 0.00012353 0.00000000 0.00000000
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atom 3 type 1 force = -0.00000227 0.00000000 0.00000000
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atom 4 type 1 force = 0.00000606 0.00000000 0.00000000
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atom 5 type 1 force = -0.00000227 0.00000000 0.00000000
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atom 6 type 1 force = 0.00000606 0.00000000 0.00000000
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atom 7 type 1 force = -0.00000731 0.00000000 0.00000000
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atom 8 type 1 force = 0.00000889 0.00000000 0.00000000
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atom 9 type 1 force = -0.00002414 0.00000022 0.00000022
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atom 10 type 1 force = 0.00001823 0.00000043 0.00000043
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atom 11 type 1 force = -0.00002414 -0.00000022 0.00000022
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atom 12 type 1 force = 0.00001823 -0.00000043 0.00000043
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atom 13 type 1 force = -0.00002414 0.00000022 -0.00000022
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atom 14 type 1 force = 0.00001823 0.00000043 -0.00000043
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atom 15 type 1 force = -0.00002414 -0.00000022 -0.00000022
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atom 16 type 1 force = 0.00001823 -0.00000043 -0.00000043
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atom 17 type 1 force = 0.00002254 0.00000000 0.00008016
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atom 18 type 1 force = 0.00001744 0.00000000 -0.00007766
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atom 19 type 1 force = 0.00000180 0.00000000 -0.00000227
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|
atom 20 type 1 force = -0.00000328 0.00000000 0.00000077
|
|
atom 21 type 1 force = 0.00002254 0.00000000 -0.00008016
|
|
atom 22 type 1 force = 0.00001744 0.00000000 0.00007766
|
|
atom 23 type 1 force = 0.00000180 -0.00000000 0.00000227
|
|
atom 24 type 1 force = -0.00000328 0.00000000 -0.00000077
|
|
atom 25 type 1 force = 0.00002254 0.00008016 0.00000000
|
|
atom 26 type 1 force = 0.00001744 -0.00007766 0.00000000
|
|
atom 27 type 1 force = 0.00002254 -0.00008016 0.00000000
|
|
atom 28 type 1 force = 0.00001744 0.00007766 0.00000000
|
|
atom 29 type 1 force = 0.00000180 -0.00000227 0.00000000
|
|
atom 30 type 1 force = -0.00000328 0.00000077 0.00000000
|
|
atom 31 type 1 force = 0.00000180 0.00000227 0.00000000
|
|
atom 32 type 1 force = -0.00000328 -0.00000077 0.00000000
|
|
atom 33 type 2 force = -0.00000254 -0.00001851 -0.00001851
|
|
atom 34 type 2 force = -0.00000258 0.00001785 0.00001785
|
|
atom 35 type 2 force = -0.00000254 0.00001851 -0.00001851
|
|
atom 36 type 2 force = -0.00000258 -0.00001785 0.00001785
|
|
atom 37 type 2 force = -0.00000254 -0.00001851 0.00001851
|
|
atom 38 type 2 force = -0.00000258 0.00001785 -0.00001785
|
|
atom 39 type 2 force = -0.00000254 0.00001851 0.00001851
|
|
atom 40 type 2 force = -0.00000258 -0.00001785 -0.00001785
|
|
atom 41 type 2 force = 0.00019700 0.00000000 0.00000000
|
|
atom 42 type 2 force = 0.00018109 0.00000000 0.00000000
|
|
atom 43 type 2 force = 0.00000157 0.00000000 0.00000000
|
|
atom 44 type 2 force = 0.00000249 0.00000000 0.00000000
|
|
atom 45 type 2 force = 0.00000157 0.00000000 0.00000000
|
|
atom 46 type 2 force = 0.00000249 0.00000000 0.00000000
|
|
atom 47 type 2 force = 0.00000058 0.00000000 0.00000000
|
|
atom 48 type 2 force = -0.00000004 0.00000000 0.00000000
|
|
atom 49 type 2 force = 0.00007050 -0.00000169 0.00000000
|
|
atom 50 type 2 force = -0.00003813 0.00000006 0.00000000
|
|
atom 51 type 2 force = 0.00007050 0.00000169 0.00000000
|
|
atom 52 type 2 force = -0.00003813 -0.00000006 0.00000000
|
|
atom 53 type 2 force = 0.00000672 -0.00000071 -0.00000000
|
|
atom 54 type 2 force = -0.00000738 -0.00000095 0.00000000
|
|
atom 55 type 2 force = 0.00000672 0.00000071 0.00000000
|
|
atom 56 type 2 force = -0.00000738 0.00000095 -0.00000000
|
|
atom 57 type 2 force = 0.00007050 0.00000000 -0.00000169
|
|
atom 58 type 2 force = -0.00003813 0.00000000 0.00000006
|
|
atom 59 type 2 force = 0.00000672 0.00000000 -0.00000071
|
|
atom 60 type 2 force = -0.00000738 -0.00000000 -0.00000095
|
|
atom 61 type 2 force = 0.00007050 -0.00000000 0.00000169
|
|
atom 62 type 2 force = -0.00003813 0.00000000 -0.00000006
|
|
atom 63 type 2 force = 0.00000672 0.00000000 0.00000071
|
|
atom 64 type 2 force = -0.00000738 0.00000000 0.00000095
|
|
|
|
Total force = 0.000864 Total SCF correction = 0.000043
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.63
|
|
0.00000428 0.00000000 0.00000000 0.63 0.00 0.00
|
|
0.00000000 0.00000427 0.00000000 0.00 0.63 0.00
|
|
0.00000000 0.00000000 0.00000427 0.00 0.00 0.63
|
|
|
|
|
|
init_run : 4.14s CPU 4.30s WALL ( 1 calls)
|
|
electrons : 98.15s CPU 99.00s WALL ( 1 calls)
|
|
forces : 1.60s CPU 1.65s WALL ( 1 calls)
|
|
stress : 11.58s CPU 11.58s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 3.20s CPU 3.26s WALL ( 1 calls)
|
|
potinit : 0.31s CPU 0.32s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 84.89s CPU 85.71s WALL ( 10 calls)
|
|
sum_band : 9.46s CPU 9.49s WALL ( 10 calls)
|
|
v_of_rho : 1.01s CPU 1.02s WALL ( 11 calls)
|
|
newd : 1.14s CPU 1.19s WALL ( 11 calls)
|
|
PAW_pot : 1.73s CPU 1.73s WALL ( 11 calls)
|
|
mix_rho : 0.20s CPU 0.20s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.40s CPU 0.41s WALL ( 21 calls)
|
|
cegterg : 83.49s CPU 84.29s WALL ( 10 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
addusdens : 1.50s CPU 1.51s WALL ( 10 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 41.33s CPU 41.44s WALL ( 38 calls)
|
|
s_psi : 5.69s CPU 5.69s WALL ( 38 calls)
|
|
g_psi : 0.24s CPU 0.24s WALL ( 27 calls)
|
|
cdiaghg : 15.26s CPU 15.27s WALL ( 37 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 5.67s CPU 5.68s WALL ( 38 calls)
|
|
|
|
General routines
|
|
calbec : 9.12s CPU 9.13s WALL ( 53 calls)
|
|
fft : 0.73s CPU 0.77s WALL ( 167 calls)
|
|
fftw : 30.10s CPU 30.19s WALL ( 17922 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 10.96s CPU 10.94s WALL ( 18089 calls)
|
|
|
|
PWSCF : 1m55.79s CPU 1m56.91s WALL
|
|
|
|
|
|
This run was terminated on: 16:24:49 14Sep2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|