[Pw_forum] Geometry optimization generates same coordinates
Pascal BOULET
pascal.boulet at univ-amu.fr
Fri Jan 31 18:53:57 CET 2014
Hello,
You have to increase the number of geometry optimization steps! 1 is definitely not enough. As you can see at the end PW says: The maximum number of steps has been reached.
There are a few points I shall raise:
* If I am right, your are using ultrasoft PP. Are you sure you need that large a cutoff energy? have you made convergence tests?
* You are mixing UPP with PAW. Not sure it is wise...
* Obviously the geometry is very far from equilibrium: see Total force = 647.681262 and P= 1879.85. According to the job title you are adsorbing a PAH on graphene. If this is right, your starting structure is nonsense. The distance between the PAH and the surface is only 0.06 angstrom! As you can see the first displacements PW is doing is to enlarge the distance between the PAH and the surface.
Pascal
> ----------------------------------------
> From: jbobak <jbobak at uvic.ca>
> Sent: Fri Jan 31 17:41:03 CET 2014
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] Geometry optimization generates same coordinates
>
>
> Hi,
>
> Thank you so much for the quick response. I believe the coordinates are
> exactly the same. My output is copied below. It is long, but I'm still too
> new at this to know which parts are most important for you.
>
> Thank you again,
> Julia
>
> Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jan2014 at 2:10:51
>
> This program is part of the open-source Quantum ESPRESSO suite
> 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.php
>
> Parallel version (MPI), running on 32 processors
> R & G space division: proc/nbgrp/npool/nimage = 32
>
> Current dimensions of program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 3
> Waiting for input...
> Reading input from standard input
> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
>
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 1136 568 147 262871 92934 12287
> Max 1138 569 148 262884 92991 12291
> Sum 36367 18193 4729 8412137 2975069 393245
>
>
> Title:
> TetraceneOnGraphene
>
>
> bravais-lattice index = 0
> lattice parameter (alat) = 33.1600 a.u.
> unit-cell volume = 47365.8630 (a.u.)^3
> number of atoms/cell = 158
> number of atomic types = 2
> number of electrons = 596.00
> number of Kohn-Sham states= 298
> kinetic-energy cutoff = 60.0000 Ry
> charge density cutoff = 480.0000 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)
> EXX-fraction = 0.00
> nstep = 1
>
>
> celldm(1)= 33.160000 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( 0.500000 0.866025 0.000000 )
> a(3) = ( 0.000000 0.000000 1.500000 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.000000 -0.577350 0.000000 )
> b(2) = ( 0.000000 1.154701 0.000000 )
> b(3) = ( 0.000000 0.000000 0.666667 )
>
>
> PseudoPot. # 1 for C read from file:
> /global/software/espresso-5.0.3-intel-ompi/pseudo/C.pbe-rrkjus.UPF
> MD5 check sum: 00fb224312de0c5b6853bd333518df6f
> Pseudo is Ultrasoft, Zval = 4.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 627 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> PseudoPot. # 2 for H read from file:
> /global/software/espresso-5.0.3-intel-ompi/pseudo/H.pbe-kjpaw.UPF
> MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
> Pseudo is Projector augmented-wave, Zval = 1.0
> Generated using "atomic" code by A. Dal Corso (espresso distribution)
> Shape of augmentation charge: PSQ
> Using radial grid of 929 points, 2 beta functions with:
> l(1) = 0
> l(2) = 0
> Q(r) pseudized with 0 coefficients
>
>
> atomic species valence mass pseudopotential
> C 4.00 12.00000 C ( 1.00)
> H 1.00 1.00000 H( 1.00)
>
> No symmetry found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 C tau( 1) = ( 0.0827638 0.1316198 0.0000000 )
> 2 C tau( 2) = ( 0.2229261 0.2125429 0.0000000 )
> 3 C tau( 3) = ( -0.0573984 0.1316198 0.0000000 )
> 4 C tau( 4) = ( -0.1975607 0.1316198 0.0000000 )
> 5 C tau( 5) = ( -0.3377230 0.1316198 0.0000000 )
> 6 C tau( 6) = ( -0.4778910 0.1316198 0.0000000 )
> 7 C tau( 7) = ( -0.6180533 0.1316198 0.0000000 )
> 8 C tau( 8) = ( -0.7582156 0.1316198 0.0000000 )
> 9 C tau( 9) = ( -0.8983779 0.1316198 0.0000000 )
> 10 C tau( 10) = ( 0.0827638 0.2125429 0.0000000 )
> 11 C tau( 11) = ( -0.0573984 0.2125429 0.0000000 )
> 12 C tau( 12) = ( -0.1975607 0.2125429 0.0000000 )
> 13 C tau( 13) = ( -0.3377230 0.2125429 0.0000000 )
> 14 C tau( 14) = ( -0.4778910 0.2125429 0.0000000 )
> 15 C tau( 15) = ( -0.6180533 0.2125429 0.0000000 )
> 16 C tau( 16) = ( -0.7582156 0.2125429 0.0000000 )
> 17 C tau( 17) = ( 0.0126799 0.0102351 0.0000000 )
> 18 C tau( 18) = ( -0.0573984 -0.1111496 0.0000000 )
> 19 C tau( 19) = ( -0.1274824 -0.2325343 0.0000000 )
> 20 C tau( 20) = ( -0.1975607 -0.3539190 0.0000000 )
> 21 C tau( 21) = ( -0.2676447 -0.4753037 0.0000000 )
> 22 C tau( 22) = ( -0.3377230 -0.5966884 0.0000000 )
> 23 C tau( 23) = ( -0.4078070 -0.7180731 0.0000000 )
> 24 C tau( 24) = ( 0.1528421 0.0911582 0.0000000 )
> 25 C tau( 25) = ( 0.0827638 -0.0302265 0.0000000 )
> 26 C tau( 26) = ( 0.0126799 -0.1516112 0.0000000 )
> 27 C tau( 27) = ( -0.0573984 -0.2729959 0.0000000 )
> 28 C tau( 28) = ( -0.1274824 -0.3943806 0.0000000 )
> 29 C tau( 29) = ( -0.1975607 -0.5157653 0.0000000 )
> 30 C tau( 30) = ( -0.2676447 -0.6371500 0.0000000 )
> 31 C tau( 31) = ( -0.1274824 0.0102351 0.0000000 )
> 32 C tau( 32) = ( -0.1975607 -0.1111496 0.0000000 )
> 33 C tau( 33) = ( -0.2676447 -0.2325343 0.0000000 )
> 34 C tau( 34) = ( -0.3377230 -0.3539190 0.0000000 )
> 35 C tau( 35) = ( -0.4078070 -0.4753037 0.0000000 )
> 36 C tau( 36) = ( -0.4778910 -0.5966884 0.0000000 )
> 37 C tau( 37) = ( -0.5479693 -0.7180731 0.0000000 )
> 38 C tau( 38) = ( -0.2676447 0.0102351 0.0000000 )
> 39 C tau( 39) = ( -0.3377230 -0.1111496 0.0000000 )
> 40 C tau( 40) = ( -0.4078070 -0.2325343 0.0000000 )
> 41 C tau( 41) = ( -0.4778910 -0.3539190 0.0000000 )
> 42 C tau( 42) = ( -0.5479693 -0.4753037 0.0000000 )
> 43 C tau( 43) = ( -0.6180533 -0.5966884 0.0000000 )
> 44 C tau( 44) = ( -0.6881316 -0.7180731 0.0000000 )
> 45 C tau( 45) = ( -0.4078070 0.0102351 0.0000000 )
> 46 C tau( 46) = ( -0.4778910 -0.1111496 0.0000000 )
> 47 C tau( 47) = ( -0.5479693 -0.2325343 0.0000000 )
> 48 C tau( 48) = ( -0.6180533 -0.3539190 0.0000000 )
> 49 C tau( 49) = ( -0.6881316 -0.4753037 0.0000000 )
> 50 C tau( 50) = ( -0.7582156 -0.5966884 0.0000000 )
> 51 C tau( 51) = ( -0.8282939 -0.7180731 0.0000000 )
> 52 C tau( 52) = ( -0.5479693 0.0102351 0.0000000 )
> 53 C tau( 53) = ( -0.6180533 -0.1111496 0.0000000 )
> 54 C tau( 54) = ( -0.6881316 -0.2325343 0.0000000 )
> 55 C tau( 55) = ( -0.7582156 -0.3539190 0.0000000 )
> 56 C tau( 56) = ( -0.8282939 -0.4753037 0.0000000 )
> 57 C tau( 57) = ( -0.8983779 -0.5966884 0.0000000 )
> 58 C tau( 58) = ( -0.9684618 -0.7180731 0.0000000 )
> 59 C tau( 59) = ( -0.6881316 0.0102351 0.0000000 )
> 60 C tau( 60) = ( -0.7582156 -0.1111496 0.0000000 )
> 61 C tau( 61) = ( -0.8282939 -0.2325343 0.0000000 )
> 62 C tau( 62) = ( -0.8983779 -0.3539190 0.0000000 )
> 63 C tau( 63) = ( -0.9684618 -0.4753037 0.0000000 )
> 64 C tau( 64) = ( -1.0385401 -0.5966884 0.0000000 )
> 65 C tau( 65) = ( -1.1086241 -0.7180731 0.0000000 )
> 66 C tau( 66) = ( -0.8282939 0.0102351 0.0000000 )
> 67 C tau( 67) = ( -0.8983779 -0.1111496 0.0000000 )
> 68 C tau( 68) = ( -0.9684618 -0.2325343 0.0000000 )
> 69 C tau( 69) = ( -1.0385401 -0.3539190 0.0000000 )
> 70 C tau( 70) = ( -1.1086241 -0.4753037 0.0000000 )
> 71 C tau( 71) = ( -1.1787024 -0.5966884 0.0000000 )
> 72 C tau( 72) = ( -1.2487864 -0.7180731 0.0000000 )
> 73 C tau( 73) = ( -0.9684618 0.0102351 0.0000000 )
> 74 C tau( 74) = ( -1.0385401 -0.1111496 0.0000000 )
> 75 C tau( 75) = ( -1.1086241 -0.2325343 0.0000000 )
> 76 C tau( 76) = ( -1.1787024 -0.3539190 0.0000000 )
> 77 C tau( 77) = ( -1.2487864 -0.4753037 0.0000000 )
> 78 C tau( 78) = ( -1.3188647 -0.5966884 0.0000000 )
> 79 C tau( 79) = ( -1.3889487 -0.7180731 0.0000000 )
> 80 C tau( 80) = ( 0.0126799 0.0911582 0.0000000 )
> 81 C tau( 81) = ( -0.0573984 -0.0302265 0.0000000 )
> 82 C tau( 82) = ( -0.1274824 -0.1516112 0.0000000 )
> 83 C tau( 83) = ( -0.1975607 -0.2729959 0.0000000 )
> 84 C tau( 84) = ( -0.2676447 -0.3943806 0.0000000 )
> 85 C tau( 85) = ( -0.3377230 -0.5157653 0.0000000 )
> 86 C tau( 86) = ( -0.4078070 -0.6371500 0.0000000 )
> 87 C tau( 87) = ( -0.1274824 0.0911582 0.0000000 )
> 88 C tau( 88) = ( -0.1975607 -0.0302265 0.0000000 )
> 89 C tau( 89) = ( -0.2676447 -0.1516112 0.0000000 )
> 90 C tau( 90) = ( -0.3377230 -0.2729959 0.0000000 )
> 91 C tau( 91) = ( -0.4078070 -0.3943806 0.0000000 )
> 92 C tau( 92) = ( -0.4778910 -0.5157653 0.0000000 )
> 93 C tau( 93) = ( -0.5479693 -0.6371500 0.0000000 )
> 94 C tau( 94) = ( -0.2676447 0.0911582 0.0000000 )
> 95 C tau( 95) = ( -0.3377230 -0.0302265 0.0000000 )
> 96 C tau( 96) = ( -0.4078070 -0.1516112 0.0000000 )
> 97 C tau( 97) = ( -0.4778910 -0.2729959 0.0000000 )
> 98 C tau( 98) = ( -0.5479693 -0.3943806 0.0000000 )
> 99 C tau( 99) = ( -0.6180533 -0.5157653 0.0000000 )
> 100 C tau( 100) = ( -0.6881316 -0.6371500 0.0000000 )
> 101 C tau( 101) = ( -0.4078070 0.0911582 0.0000000 )
> 102 C tau( 102) = ( -0.4778910 -0.0302265 0.0000000 )
> 103 C tau( 103) = ( -0.5479693 -0.1516112 0.0000000 )
> 104 C tau( 104) = ( -0.6180533 -0.2729959 0.0000000 )
> 105 C tau( 105) = ( -0.6881316 -0.3943806 0.0000000 )
> 106 C tau( 106) = ( -0.7582156 -0.5157653 0.0000000 )
> 107 C tau( 107) = ( -0.8282939 -0.6371500 0.0000000 )
> 108 C tau( 108) = ( -0.5479693 0.0911582 0.0000000 )
> 109 C tau( 109) = ( -0.6180533 -0.0302265 0.0000000 )
> 110 C tau( 110) = ( -0.6881316 -0.1516112 0.0000000 )
> 111 C tau( 111) = ( -0.7582156 -0.2729959 0.0000000 )
> 112 C tau( 112) = ( -0.8282939 -0.3943806 0.0000000 )
> 113 C tau( 113) = ( -0.8983779 -0.5157653 0.0000000 )
> 114 C tau( 114) = ( -0.9684618 -0.6371500 0.0000000 )
> 115 C tau( 115) = ( -0.6881316 0.0911582 0.0000000 )
> 116 C tau( 116) = ( -0.7582156 -0.0302265 0.0000000 )
> 117 C tau( 117) = ( -0.8282939 -0.1516112 0.0000000 )
> 118 C tau( 118) = ( -0.8983779 -0.2729959 0.0000000 )
> 119 C tau( 119) = ( -0.9684618 -0.3943806 0.0000000 )
> 120 C tau( 120) = ( -1.0385401 -0.5157653 0.0000000 )
> 121 C tau( 121) = ( -1.1086241 -0.6371500 0.0000000 )
> 122 C tau( 122) = ( -0.8282939 0.0911582 0.0000000 )
> 123 C tau( 123) = ( -0.8983779 -0.0302265 0.0000000 )
> 124 C tau( 124) = ( -0.9684618 -0.1516112 0.0000000 )
> 125 C tau( 125) = ( -1.0385401 -0.2729959 0.0000000 )
> 126 C tau( 126) = ( -1.1086241 -0.3943806 0.0000000 )
> 127 C tau( 127) = ( -1.1787024 -0.5157653 0.0000000 )
> 128 C tau( 128) = ( -1.2487864 -0.6371500 0.0000000 )
> 129 C tau( 129) = ( -0.4626809 -0.2383927 0.0636671 )
> 130 C tau( 130) = ( -0.5123802 -0.3008289 0.0659751 )
> 131 C tau( 131) = ( -0.5924485 -0.2916766 0.0637583 )
> 132 C tau( 132) = ( -0.6239800 -0.2147939 0.0589200 )
> 133 C tau( 133) = ( -0.5733917 -0.1520614 0.0566120 )
> 134 C tau( 134) = ( -0.4941668 -0.1616183 0.0588345 )
> 135 C tau( 135) = ( -0.6430369 -0.3544034 0.0660606 )
> 136 C tau( 136) = ( -0.7040427 -0.2056416 0.0566975 )
> 137 C tau( 137) = ( -0.7537477 -0.2680721 0.0590112 )
> 138 C tau( 138) = ( -0.7222618 -0.3448465 0.0638438 )
> 139 C tau( 139) = ( -0.7739443 -0.4081717 0.0661575 )
> 140 H tau( 140) = ( -0.7501404 -0.4657468 0.0697877 )
> 141 C tau( 141) = ( -0.8515906 -0.3970590 0.0638837 )
> 142 C tau( 142) = ( -0.8825010 -0.3216979 0.0591423 )
> 143 C tau( 143) = ( -0.8350128 -0.2592675 0.0567830 )
> 144 H tau( 144) = ( -0.6193811 -0.4120982 0.0696965 )
> 145 H tau( 145) = ( -0.4887073 -0.3585180 0.0696053 )
> 146 H tau( 146) = ( -0.5970418 -0.0943666 0.0529819 )
> 147 H tau( 147) = ( -0.7277212 -0.1479583 0.0530673 )
> 148 H tau( 148) = ( -0.8902513 -0.4459378 0.0656959 )
> 149 H tau( 149) = ( -0.9443445 -0.3140330 0.0573927 )
> 150 H tau( 150) = ( -0.8584862 -0.2015613 0.0531585 )
> 151 C tau( 151) = ( -0.3814158 -0.2472031 0.0658954 )
> 152 H tau( 152) = ( -0.3579310 -0.3049092 0.0695198 )
> 153 C tau( 153) = ( -0.4424843 -0.0982988 0.0565208 )
> 154 C tau( 154) = ( -0.3648380 -0.1094115 0.0587946 )
> 155 H tau( 155) = ( -0.3261772 -0.0605271 0.0569767 )
> 156 C tau( 156) = ( -0.3339276 -0.1847726 0.0635361 )
> 157 H tau( 157) = ( -0.2720727 -0.1924375 0.0652856 )
> 158 H tau( 158) = ( -0.4662825 -0.0407237 0.0528907 )
>
> number of k points= 10
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
> k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.2500000
> k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
> k( 4) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.2500000
> k( 5) = ( -0.2500000 0.1443376 0.0000000), wk = 0.2500000
> k( 6) = ( 0.2500000 0.1443376 0.0000000), wk = 0.2500000
> k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000
> k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000
> k( 9) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.2500000
> k( 10) = ( -0.5000000 -0.5773503 0.0000000), wk = 0.2500000
>
> Dense grid: 8412137 G-vectors FFT dimensions: ( 240, 240, 360)
>
> Smooth grid: 2975069 G-vectors FFT dimensions: ( 180, 180, 250)
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 53.07 Mb ( 11672, 298)
> NL pseudopotentials 212.30 Mb ( 11672, 1192)
> Each V/rho on FFT grid 10.55 Mb ( 691200)
> Each G-vector array 2.01 Mb ( 262884)
> G-vector shells 0.92 Mb ( 120571)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 212.30 Mb ( 11672, 1192)
> Each subspace H/S matrix 1.36 Mb ( 298, 298)
> Each <psi_i|beta_j> matrix 5.42 Mb ( 1192, 298)
> Arrays for rho mixing 84.38 Mb ( 691200, 8)
> writing wfc files to a dedicated directory
>
> Initial potential from superposition of free atoms
> Check: negative starting charge= -0.000637
>
> starting charge 595.99221, renormalised to 596.00000
>
> negative rho (up, down): 0.637E-03 0.000E+00
> Starting wfc are 596 randomized atomic wfcs
> Checking if some PAW data can be deallocated...
>
> total cpu time spent up to now is 2135.4 secs
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 5.0
>
> negative rho (up, down): 0.787E-03 0.000E+00
>
> total cpu time spent up to now is 5499.1 secs
>
> total energy = -656.59753717 Ry
> Harris-Foulkes estimate = -878.96518520 Ry
> estimated scf accuracy < 278.73101783 Ry
>
> iteration # 2 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 9.0
>
> negative rho (up, down): 0.209E-02 0.000E+00
>
> total cpu time spent up to now is 9183.7 secs
>
> total energy = -146.20733491 Ry
> Harris-Foulkes estimate = -1228.13300180 Ry
> estimated scf accuracy < 6349.35450339 Ry
>
> iteration # 3 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 8.0
>
> negative rho (up, down): 0.127E-02 0.000E+00
>
> total cpu time spent up to now is 13534.7 secs
>
> total energy = -588.22128407 Ry
> Harris-Foulkes estimate = -945.79968521 Ry
> estimated scf accuracy < 2391.18358435 Ry
>
> iteration # 4 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 8.0
>
> negative rho (up, down): 0.547E-03 0.000E+00
>
> total cpu time spent up to now is 18607.4 secs
>
> total energy = -704.27610052 Ry
> Harris-Foulkes estimate = -847.41845681 Ry
> estimated scf accuracy < 963.56221168 Ry
>
> iteration # 5 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 6.0
>
> negative rho (up, down): 0.620E-03 0.000E+00
>
> total cpu time spent up to now is 20661.0 secs
>
> total energy = -768.68237964 Ry
> Harris-Foulkes estimate = -808.03695808 Ry
> estimated scf accuracy < 235.50576066 Ry
>
> iteration # 6 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 5.9
>
> negative rho (up, down): 0.744E-03 0.000E+00
>
> total cpu time spent up to now is 22055.5 secs
>
> total energy = -785.36816127 Ry
> Harris-Foulkes estimate = -791.17664392 Ry
> estimated scf accuracy < 22.37477099 Ry
>
> iteration # 7 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.75E-03, avg # of iterations = 5.3
>
> negative rho (up, down): 0.795E-03 0.000E+00
>
> total cpu time spent up to now is 23294.2 secs
>
> total energy = -786.32509580 Ry
> Harris-Foulkes estimate = -788.41725699 Ry
> estimated scf accuracy < 13.23334987 Ry
>
> iteration # 8 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.22E-03, avg # of iterations = 7.4
>
> negative rho (up, down): 0.837E-03 0.000E+00
>
> total cpu time spent up to now is 24488.1 secs
>
> total energy = -786.70227363 Ry
> Harris-Foulkes estimate = -787.29504644 Ry
> estimated scf accuracy < 4.70830784 Ry
>
> iteration # 9 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 7.90E-04, avg # of iterations = 8.0
>
> negative rho (up, down): 0.887E-03 0.000E+00
>
> total cpu time spent up to now is 25735.8 secs
>
> total energy = -786.55155875 Ry
> Harris-Foulkes estimate = -787.10107355 Ry
> estimated scf accuracy < 4.28695480 Ry
>
> iteration # 10 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 7.19E-04, avg # of iterations = 9.2
>
> negative rho (up, down): 0.106E-02 0.000E+00
>
> total cpu time spent up to now is 27021.2 secs
>
> total energy = -786.14358724 Ry
> Harris-Foulkes estimate = -786.95118328 Ry
> estimated scf accuracy < 4.01980893 Ry
>
> iteration # 11 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 6.74E-04, avg # of iterations = 8.2
>
> negative rho (up, down): 0.137E-02 0.000E+00
>
> total cpu time spent up to now is 28153.2 secs
>
> total energy = -786.05170069 Ry
> Harris-Foulkes estimate = -786.50813637 Ry
> estimated scf accuracy < 1.53321883 Ry
>
> iteration # 12 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.57E-04, avg # of iterations = 9.2
>
> negative rho (up, down): 0.132E-02 0.000E+00
>
> total cpu time spent up to now is 29551.8 secs
>
> total energy = -786.08406211 Ry
> Harris-Foulkes estimate = -786.41205270 Ry
> estimated scf accuracy < 1.28760960 Ry
>
> iteration # 13 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.16E-04, avg # of iterations = 8.5
>
> negative rho (up, down): 0.130E-02 0.000E+00
>
> total cpu time spent up to now is 30947.6 secs
>
> total energy = -786.11888639 Ry
> Harris-Foulkes estimate = -786.45384922 Ry
> estimated scf accuracy < 2.10990649 Ry
>
> iteration # 14 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.16E-04, avg # of iterations = 9.0
>
> negative rho (up, down): 0.129E-02 0.000E+00
>
> total cpu time spent up to now is 32539.7 secs
>
> total energy = -786.20009006 Ry
> Harris-Foulkes estimate = -786.35710265 Ry
> estimated scf accuracy < 0.59197567 Ry
>
> iteration # 15 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 9.93E-05, avg # of iterations = 7.9
>
> negative rho (up, down): 0.129E-02 0.000E+00
>
> total cpu time spent up to now is 35274.5 secs
>
> total energy = -786.16158714 Ry
> Harris-Foulkes estimate = -786.42514542 Ry
> estimated scf accuracy < 1.55075267 Ry
>
> iteration # 16 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 9.93E-05, avg # of iterations = 10.1
>
> negative rho (up, down): 0.129E-02 0.000E+00
>
> total cpu time spent up to now is 36759.9 secs
>
> total energy = -786.26311682 Ry
> Harris-Foulkes estimate = -786.32503549 Ry
> estimated scf accuracy < 0.33637091 Ry
>
> iteration # 17 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.64E-05, avg # of iterations = 11.0
>
> negative rho (up, down): 0.131E-02 0.000E+00
>
> total cpu time spent up to now is 38286.3 secs
>
> total energy = -786.28826751 Ry
> Harris-Foulkes estimate = -786.29458484 Ry
> estimated scf accuracy < 0.02147105 Ry
>
> iteration # 18 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.60E-06, avg # of iterations = 10.7
>
> negative rho (up, down): 0.131E-02 0.000E+00
>
> total cpu time spent up to now is 40165.7 secs
>
> total energy = -786.28781343 Ry
> Harris-Foulkes estimate = -786.29785555 Ry
> estimated scf accuracy < 0.06395944 Ry
>
> iteration # 19 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.60E-06, avg # of iterations = 10.9
>
> negative rho (up, down): 0.131E-02 0.000E+00
>
> total cpu time spent up to now is 41879.8 secs
>
> total energy = -786.28264888 Ry
> Harris-Foulkes estimate = -786.30179497 Ry
> estimated scf accuracy < 0.15829656 Ry
>
> iteration # 20 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.60E-06, avg # of iterations = 11.2
>
> negative rho (up, down): 0.131E-02 0.000E+00
>
> total cpu time spent up to now is 43622.8 secs
>
> total energy = -786.29215707 Ry
> Harris-Foulkes estimate = -786.29498096 Ry
> estimated scf accuracy < 0.02208388 Ry
>
> iteration # 21 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.60E-06, avg # of iterations = 11.1
>
> negative rho (up, down): 0.132E-02 0.000E+00
>
> total cpu time spent up to now is 45189.7 secs
>
> total energy = -786.29240463 Ry
> Harris-Foulkes estimate = -786.29429819 Ry
> estimated scf accuracy < 0.01052806 Ry
>
> iteration # 22 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.77E-06, avg # of iterations = 10.6
>
> negative rho (up, down): 0.132E-02 0.000E+00
>
> total cpu time spent up to now is 46873.1 secs
>
> total energy = -786.29183858 Ry
> Harris-Foulkes estimate = -786.29543442 Ry
> estimated scf accuracy < 0.01976526 Ry
>
> iteration # 23 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.77E-06, avg # of iterations = 10.6
>
> negative rho (up, down): 0.132E-02 0.000E+00
>
> total cpu time spent up to now is 48500.0 secs
>
> total energy = -786.29332120 Ry
> Harris-Foulkes estimate = -786.29393083 Ry
> estimated scf accuracy < 0.00309577 Ry
>
> iteration # 24 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.19E-07, avg # of iterations = 13.7
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 50219.0 secs
>
> total energy = -786.29361017 Ry
> Harris-Foulkes estimate = -786.29374630 Ry
> estimated scf accuracy < 0.00084690 Ry
>
> iteration # 25 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.42E-07, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 51989.5 secs
>
> total energy = -786.29361410 Ry
> Harris-Foulkes estimate = -786.29375243 Ry
> estimated scf accuracy < 0.00064859 Ry
>
> iteration # 26 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.09E-07, avg # of iterations = 11.0
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 53687.7 secs
>
> total energy = -786.29366059 Ry
> Harris-Foulkes estimate = -786.29371590 Ry
> estimated scf accuracy < 0.00036601 Ry
>
> iteration # 27 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 6.14E-08, avg # of iterations = 11.8
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 55803.3 secs
>
> total energy = -786.29365638 Ry
> Harris-Foulkes estimate = -786.29372966 Ry
> estimated scf accuracy < 0.00044966 Ry
>
> iteration # 28 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 6.14E-08, avg # of iterations = 11.0
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 57760.7 secs
>
> total energy = -786.29368310 Ry
> Harris-Foulkes estimate = -786.29370368 Ry
> estimated scf accuracy < 0.00012335 Ry
>
> iteration # 29 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.07E-08, avg # of iterations = 11.8
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 59651.0 secs
>
> total energy = -786.29369091 Ry
> Harris-Foulkes estimate = -786.29369679 Ry
> estimated scf accuracy < 0.00001580 Ry
>
> iteration # 30 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.65E-09, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 61919.3 secs
>
> total energy = -786.29367681 Ry
> Harris-Foulkes estimate = -786.29371068 Ry
> estimated scf accuracy < 0.00028144 Ry
>
> iteration # 31 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.65E-09, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 63879.4 secs
>
> total energy = -786.29368789 Ry
> Harris-Foulkes estimate = -786.29370159 Ry
> estimated scf accuracy < 0.00011769 Ry
>
> iteration # 32 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.65E-09, avg # of iterations = 10.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 65865.5 secs
>
> total energy = -786.29369197 Ry
> Harris-Foulkes estimate = -786.29369831 Ry
> estimated scf accuracy < 0.00003962 Ry
>
> iteration # 33 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.65E-09, avg # of iterations = 10.6
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 67934.4 secs
>
> total energy = -786.29369484 Ry
> Harris-Foulkes estimate = -786.29369525 Ry
> estimated scf accuracy < 0.00000173 Ry
>
> iteration # 34 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.91E-10, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 70033.9 secs
>
> total energy = -786.29369496 Ry
> Harris-Foulkes estimate = -786.29369527 Ry
> estimated scf accuracy < 0.00000151 Ry
>
> iteration # 35 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.54E-10, avg # of iterations = 11.5
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 72022.3 secs
>
> total energy = -786.29369506 Ry
> Harris-Foulkes estimate = -786.29369516 Ry
> estimated scf accuracy < 0.00000030 Ry
>
> iteration # 36 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.06E-11, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 74239.1 secs
>
> total energy = -786.29369506 Ry
> Harris-Foulkes estimate = -786.29369517 Ry
> estimated scf accuracy < 0.00000080 Ry
>
> iteration # 37 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.06E-11, avg # of iterations = 11.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 76517.1 secs
>
> total energy = -786.29369509 Ry
> Harris-Foulkes estimate = -786.29369514 Ry
> estimated scf accuracy < 0.00000027 Ry
>
> iteration # 38 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 4.56E-11, avg # of iterations = 11.9
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 78705.1 secs
>
> total energy = -786.29369510 Ry
> Harris-Foulkes estimate = -786.29369512 Ry
> estimated scf accuracy < 0.00000008 Ry
>
> iteration # 39 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.30E-11, avg # of iterations = 11.6
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 80982.8 secs
>
> total energy = -786.29369510 Ry
> Harris-Foulkes estimate = -786.29369512 Ry
> estimated scf accuracy < 0.00000008 Ry
>
> iteration # 40 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.27E-11, avg # of iterations = 12.2
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 83397.5 secs
>
> total energy = -786.29369510 Ry
> Harris-Foulkes estimate = -786.29369511 Ry
> estimated scf accuracy < 0.00000003 Ry
>
> iteration # 41 ecut= 60.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.47E-12, avg # of iterations = 10.8
>
> negative rho (up, down): 0.133E-02 0.000E+00
>
> total cpu time spent up to now is 85923.0 secs
>
> End of self-consistent calculation
>
> k = 0.0000 0.0000 0.0000 (372069 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0246 -31.0111 -30.8899
> -30.8559 -30.5057 -30.1590 -29.8497 -29.7866 -29.5374 -29.3706 -29.3082
> -29.2617 -28.9387 -28.6167 -28.5288 -28.4101 -28.3860 -28.1865 -28.0052
> -27.8043 -27.5679 -27.5622 -27.5141 -27.4040 -27.3476 -27.3112 -27.2926
> -27.2585 -27.2115 -27.1933 -27.0495 -26.7690 -26.7561 -26.7370 -26.6948
> -26.5360 -26.2368 -26.1510 -26.1214 -25.3249 -25.1452 -24.8418 -24.7938
> -24.5627 -24.5368 -24.5232 -24.4393 -24.1880 -24.1225 -24.0236 -23.8423
> -23.8056 -23.7033 -23.5424 -23.5320 -23.4784 -23.4520 -23.3979 -23.3664
> -23.3098 -23.2616 -23.2204 -23.2176 -23.1552 -22.7495 -22.7344 -22.6269
> -22.6115 -22.5528 -22.4518 -22.0909 -21.8926 -21.6089 -21.3634 -21.3002
> -21.2560 -21.1794 -21.0258 -20.8438 -20.7882 -20.5995 -20.5364 -20.3917
> -20.3208 -20.2114 -20.1030 -20.0810 -19.9452 -19.7412 -19.6421 -19.5589
> -19.2836 -19.1776 -19.1220 -18.9575 -18.7566 -18.6286 -18.3851 -18.3069
> -18.1784 -18.1289 -18.0467 -17.8720 -17.8256 -17.7571 -17.6958 -17.5740
> -17.4628 -17.3666 -17.2120 -17.1156 -16.9981 -16.9735 -16.7965 -16.4618
> -16.3762 -16.3147 -16.2016 -16.1664 -16.0923 -16.0008 -15.6931 -15.6491
> -15.5765 -15.4156 -15.3271 -15.2284 -15.1299 -15.0162 -14.9724 -14.6889
> -14.5078 -14.2273 -14.1297 -14.0420 -13.8666 -13.7393 -13.6668 -13.4774
> -13.2979 -13.1870 -13.1013 -12.9654 -12.8593 -12.7331 -12.6332 -12.5773
> -12.4893 -12.2871 -12.1694 -12.0792 -12.0408 -11.8302 -11.7898 -11.7028
> -11.6332 -11.5239 -11.4123 -11.3582 -11.2853 -11.2220 -11.1926 -11.1073
> -10.8543 -10.8075 -10.7558 -10.7416 -10.5392 -10.4482 -10.4176 -10.2088
> -10.1938 -10.0695 -9.9340 -9.8446 -9.7577 -9.6518 -9.5773 -9.5249
> -9.5080 -9.3837 -9.3167 -9.2840 -9.1430 -9.0792 -9.0083 -8.9698
> -8.8717 -8.8178 -8.6886 -8.5611 -8.4571 -8.3591 -8.2978 -8.1583
> -8.0476 -7.9004 -7.8727 -7.8303 -7.6967 -7.5775 -7.5375 -7.4427
> -7.3605 -7.3070 -7.1887 -7.0996 -7.0330 -6.9580 -6.9439 -6.9317
> -6.8480 -6.7907 -6.6162 -6.5485 -6.4734 -6.4497 -6.3551 -6.2433
> -6.1244 -5.9568 -5.8519 -5.8178 -5.7669 -5.6510 -5.6187 -5.5963
> -5.5176 -5.4597 -5.4272 -5.2847 -5.2278 -5.1981 -5.0854 -4.9285
> -4.8812 -4.7400 -4.6288 -4.5430 -4.4697 -4.3173 -4.2581 -4.0989
> -3.9781 -3.8944 -3.6605 -3.5425 -3.4956 -3.3585 -3.2445 -3.2000
> -3.1733 -3.1669 -3.0128 -3.0047 -2.9240 -2.8902 -2.8105 -2.7788
> -2.6666 -2.5807 -2.5175 -2.4495 -2.3830 -2.2470 -2.1054 -1.9861
> -1.9434 -1.8235 -1.7356 -1.7081 -1.3954 -1.3780 -1.3406 -1.3184
> -1.1760 -1.0964 -0.9455 -0.8817 -0.6928 -0.6349 -0.4573 -0.2397
> -0.1797 -0.1081
>
> k = 0.0000 0.2887 0.0000 (371769 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0247 -31.0110 -30.8898
> -30.8561 -30.5057 -30.1565 -29.8475 -29.7994 -29.5373 -29.3679 -29.3051
> -29.2437 -28.9387 -28.6376 -28.5290 -28.5079 -28.2945 -28.1870 -27.9431
> -27.8041 -27.6250 -27.5676 -27.5141 -27.4040 -27.3607 -27.3471 -27.2585
> -27.2489 -27.1978 -27.1904 -27.0495 -26.7691 -26.7561 -26.7364 -26.6952
> -26.5359 -26.2351 -26.1513 -26.1214 -25.3250 -25.1452 -24.8415 -24.7940
> -24.5627 -24.5345 -24.5249 -24.4409 -24.1791 -24.1324 -24.0159 -23.8436
> -23.8001 -23.7206 -23.5450 -23.5319 -23.4790 -23.4455 -23.3846 -23.3663
> -23.3098 -23.2799 -23.2203 -23.2146 -23.1552 -22.7494 -22.7345 -22.6269
> -22.6115 -22.5600 -22.4472 -22.0686 -21.8657 -21.6547 -21.3961 -21.2750
> -21.2292 -21.1666 -21.0097 -20.8517 -20.7899 -20.6553 -20.5403 -20.4548
> -20.3562 -20.2042 -20.0918 -20.0259 -19.8847 -19.7561 -19.6113 -19.4797
> -19.3800 -19.1971 -19.0127 -18.9693 -18.7843 -18.6369 -18.4768 -18.2912
> -18.1782 -18.1269 -18.0135 -17.9517 -17.8438 -17.7742 -17.6880 -17.5161
> -17.4747 -17.3721 -17.1991 -17.0799 -16.9809 -16.9544 -16.7676 -16.4897
> -16.3996 -16.3355 -16.2093 -16.1344 -16.0821 -16.0032 -15.6947 -15.6406
> -15.5660 -15.4233 -15.3242 -15.2347 -15.1358 -15.0268 -14.9935 -14.6696
> -14.4806 -14.2361 -14.1490 -14.0720 -13.9391 -13.7360 -13.6346 -13.4790
> -13.2312 -13.1612 -13.1250 -12.9521 -12.8593 -12.7109 -12.6175 -12.5625
> -12.4913 -12.2761 -12.2496 -12.1103 -12.0209 -11.8842 -11.7903 -11.6318
> -11.6047 -11.5178 -11.4297 -11.3683 -11.2758 -11.2321 -11.1669 -11.0956
> -10.8902 -10.8263 -10.8029 -10.6957 -10.5647 -10.4519 -10.4103 -10.2267
> -10.1921 -10.0633 -9.9244 -9.8260 -9.7493 -9.6308 -9.5784 -9.5194
> -9.4953 -9.3940 -9.3060 -9.2722 -9.1564 -9.0851 -9.0084 -8.9990
> -8.8979 -8.8122 -8.6975 -8.5414 -8.4704 -8.3184 -8.2853 -8.1593
> -8.0705 -7.9521 -7.8595 -7.8338 -7.6556 -7.5682 -7.5410 -7.4403
> -7.3492 -7.3068 -7.1978 -7.1211 -7.0144 -6.9761 -6.9567 -6.9263
> -6.8396 -6.7978 -6.6176 -6.5441 -6.4684 -6.4339 -6.3279 -6.2495
> -6.1332 -5.9474 -5.9036 -5.8218 -5.7685 -5.6653 -5.6158 -5.5645
> -5.5284 -5.4482 -5.4103 -5.3187 -5.2380 -5.1458 -5.1059 -4.9355
> -4.8710 -4.7561 -4.6296 -4.5407 -4.4686 -4.3359 -4.2560 -4.1070
> -3.9849 -3.8806 -3.6444 -3.5418 -3.4798 -3.3693 -3.2372 -3.1914
> -3.1417 -3.1057 -3.0280 -2.9985 -2.9121 -2.9012 -2.8149 -2.7897
> -2.6668 -2.6110 -2.5487 -2.4634 -2.3541 -2.2526 -2.1413 -1.9884
> -1.9456 -1.9232 -1.7773 -1.6917 -1.3923 -1.3696 -1.3259 -1.2731
> -1.0941 -1.0571 -0.9046 -0.8793 -0.7167 -0.6410 -0.4235 -0.3030
> -0.1962 -0.1261
>
> k = 0.0000-0.5774 0.0000 (371814 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0109 -30.8896
> -30.8563 -30.5057 -30.1538 -29.8435 -29.8136 -29.5372 -29.3660 -29.3033
> -29.2224 -28.9387 -28.6695 -28.5395 -28.5286 -28.2632 -28.1875 -27.8279
> -27.7964 -27.7468 -27.5676 -27.5141 -27.4040 -27.3765 -27.3472 -27.2584
> -27.2400 -27.1948 -27.1739 -27.0494 -26.7693 -26.7562 -26.7358 -26.6956
> -26.5359 -26.2333 -26.1515 -26.1214 -25.3251 -25.1452 -24.8412 -24.7943
> -24.5627 -24.5300 -24.5287 -24.4424 -24.1631 -24.1489 -24.0082 -23.8431
> -23.7982 -23.7341 -23.5510 -23.5319 -23.4793 -23.4421 -23.3664 -23.3649
> -23.3095 -23.2893 -23.2239 -23.2198 -23.1553 -22.7493 -22.7346 -22.6269
> -22.6115 -22.5665 -22.4425 -22.0341 -21.8554 -21.6949 -21.4091 -21.2777
> -21.1833 -21.1444 -21.0173 -20.8898 -20.7366 -20.7132 -20.5851 -20.4819
> -20.3766 -20.1966 -20.0993 -19.9804 -19.8449 -19.6985 -19.5898 -19.5472
> -19.3316 -19.1834 -19.0557 -18.8779 -18.7948 -18.6748 -18.5854 -18.2748
> -18.1668 -18.1069 -18.0399 -17.9766 -17.8539 -17.7986 -17.6863 -17.5037
> -17.4650 -17.3677 -17.1861 -17.0531 -16.9754 -16.9156 -16.7291 -16.5300
> -16.4282 -16.3432 -16.2130 -16.1193 -16.0666 -16.0072 -15.6961 -15.6333
> -15.5519 -15.4319 -15.3200 -15.2425 -15.1426 -15.0442 -15.0046 -14.6544
> -14.4380 -14.2513 -14.2019 -14.0911 -13.9669 -13.7389 -13.6227 -13.4800
> -13.2003 -13.1456 -13.0971 -12.9334 -12.8636 -12.6627 -12.6263 -12.5363
> -12.5131 -12.3458 -12.2547 -12.1331 -12.0078 -11.9014 -11.7828 -11.6195
> -11.5683 -11.5121 -11.4452 -11.3479 -11.3001 -11.2304 -11.1457 -11.0756
> -10.9297 -10.8402 -10.8328 -10.6992 -10.5558 -10.4643 -10.3946 -10.2548
> -10.1878 -10.0586 -9.9191 -9.8108 -9.7457 -9.6221 -9.5200 -9.5158
> -9.4937 -9.4351 -9.2839 -9.2380 -9.1909 -9.0906 -9.0348 -9.0082
> -8.9205 -8.8090 -8.7036 -8.5269 -8.4743 -8.2998 -8.2634 -8.1588
> -8.0648 -8.0141 -7.8612 -7.8265 -7.6262 -7.5583 -7.5429 -7.4411
> -7.3330 -7.3064 -7.2117 -7.1365 -6.9976 -6.9936 -6.9690 -6.9195
> -6.8356 -6.8048 -6.6202 -6.5392 -6.4648 -6.4215 -6.2895 -6.2452
> -6.1453 -5.9892 -5.9160 -5.8089 -5.7861 -5.6573 -5.6361 -5.5501
> -5.5157 -5.4503 -5.3925 -5.3163 -5.2622 -5.1394 -5.0894 -4.9556
> -4.8494 -4.7778 -4.6318 -4.5476 -4.4357 -4.3826 -4.2507 -4.1091
> -3.9904 -3.8698 -3.6310 -3.5449 -3.4554 -3.3738 -3.2328 -3.1908
> -3.0872 -3.0761 -3.0222 -2.9990 -2.9090 -2.8850 -2.8252 -2.7988
> -2.6843 -2.6451 -2.5581 -2.4750 -2.3081 -2.2593 -2.2428 -2.0260
> -1.9805 -1.9212 -1.7730 -1.6810 -1.4015 -1.3674 -1.3255 -1.2621
> -1.0249 -0.9917 -0.9004 -0.7956 -0.7424 -0.6123 -0.4646 -0.3814
> -0.1869 -0.1461
>
> k = 0.2500-0.7217 0.0000 (371763 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0107 -30.8895
> -30.8565 -30.5057 -30.1502 -29.8545 -29.8137 -29.5371 -29.3584 -29.2983
> -29.2099 -28.9386 -28.6877 -28.5968 -28.5285 -28.1897 -28.1625 -27.8873
> -27.8017 -27.6859 -27.5676 -27.5142 -27.4536 -27.4040 -27.3472 -27.2585
> -27.2324 -27.1943 -27.1429 -27.0489 -26.7694 -26.7559 -26.7358 -26.6958
> -26.5358 -26.2322 -26.1513 -26.1214 -25.3250 -25.1452 -24.8414 -24.7957
> -24.5627 -24.5366 -24.5155 -24.4463 -24.1777 -24.1340 -24.0131 -23.8451
> -23.8172 -23.7147 -23.5480 -23.5319 -23.4793 -23.4339 -23.3665 -23.3629
> -23.3094 -23.2995 -23.2203 -23.2131 -23.1554 -22.7492 -22.7347 -22.6269
> -22.6115 -22.5631 -22.4536 -22.0922 -21.8242 -21.6297 -21.4391 -21.2921
> -21.1962 -21.1530 -21.0559 -20.8595 -20.7848 -20.6306 -20.5091 -20.4648
> -20.3379 -20.1974 -20.1014 -20.0296 -19.9129 -19.7733 -19.5969 -19.5505
> -19.3886 -19.1807 -19.0405 -18.8017 -18.7680 -18.6308 -18.5394 -18.3175
> -18.1907 -18.0868 -18.0573 -17.9779 -17.8361 -17.7529 -17.6747 -17.5435
> -17.4570 -17.4109 -17.1765 -17.0827 -16.9778 -16.9161 -16.7731 -16.5107
> -16.4235 -16.3224 -16.2192 -16.1338 -16.0820 -15.9904 -15.6911 -15.6340
> -15.5356 -15.4310 -15.3105 -15.2343 -15.1463 -15.0392 -15.0033 -14.6877
> -14.4813 -14.2393 -14.1479 -14.0643 -13.9305 -13.7232 -13.6373 -13.4894
> -13.2300 -13.1722 -13.1274 -12.9521 -12.8563 -12.7318 -12.6057 -12.5488
> -12.4990 -12.2701 -12.2420 -12.1259 -12.0024 -11.8808 -11.8044 -11.6165
> -11.5582 -11.5153 -11.4613 -11.3428 -11.2978 -11.2236 -11.1696 -11.0888
> -10.9086 -10.8257 -10.8163 -10.7123 -10.5653 -10.4559 -10.4044 -10.2278
> -10.1972 -10.0605 -9.9299 -9.8495 -9.7508 -9.6117 -9.5889 -9.5190
> -9.4849 -9.3894 -9.3043 -9.2623 -9.1593 -9.1038 -9.0104 -9.0075
> -8.8993 -8.7996 -8.7008 -8.5263 -8.4772 -8.3061 -8.2296 -8.1439
> -8.0742 -7.9988 -7.8725 -7.8508 -7.6169 -7.5724 -7.5185 -7.4461
> -7.3570 -7.3033 -7.2008 -7.1360 -7.0258 -6.9991 -6.9611 -6.9312
> -6.8308 -6.8015 -6.6347 -6.5403 -6.4508 -6.3754 -6.2859 -6.2406
> -6.1422 -6.0346 -5.9034 -5.8131 -5.7790 -5.6907 -5.6249 -5.5721
> -5.5066 -5.4573 -5.4007 -5.3428 -5.2462 -5.0959 -5.0846 -4.9388
> -4.8607 -4.7689 -4.6194 -4.5550 -4.4731 -4.3358 -4.2596 -4.1265
> -3.9808 -3.8763 -3.6540 -3.5339 -3.4791 -3.3625 -3.2398 -3.1922
> -3.1344 -3.0552 -3.0120 -2.9803 -2.8807 -2.8577 -2.8168 -2.8009
> -2.6676 -2.6232 -2.5464 -2.4763 -2.3569 -2.2713 -2.2409 -2.0352
> -2.0027 -1.9360 -1.8378 -1.6822 -1.4007 -1.3639 -1.3214 -1.1634
> -1.0508 -0.9896 -0.8988 -0.8050 -0.7483 -0.6086 -0.4458 -0.3945
> -0.1858 -0.1435
>
> k =-0.2500 0.1443 0.0000 (371769 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0247 -31.0109 -30.8898
> -30.8561 -30.5057 -30.1556 -29.8572 -29.7908 -29.5372 -29.3640 -29.2910
> -29.2621 -28.9387 -28.6527 -28.5296 -28.4871 -28.2950 -28.1837 -27.9504
> -27.8042 -27.6338 -27.5676 -27.5141 -27.4040 -27.3499 -27.3433 -27.2585
> -27.2426 -27.2064 -27.1933 -27.0501 -26.7691 -26.7559 -26.7369 -26.6950
> -26.5359 -26.2351 -26.1513 -26.1214 -25.3249 -25.1452 -24.8416 -24.7957
> -24.5627 -24.5341 -24.5197 -24.4445 -24.1789 -24.1297 -24.0180 -23.8424
> -23.7983 -23.7226 -23.5430 -23.5318 -23.4799 -23.4322 -23.4153 -23.3663
> -23.3097 -23.2621 -23.2205 -23.2192 -23.1553 -22.7494 -22.7345 -22.6269
> -22.6115 -22.5598 -22.4557 -22.0378 -21.8800 -21.6707 -21.3665 -21.3150
> -21.2060 -21.1582 -21.0420 -20.8531 -20.7643 -20.6353 -20.5538 -20.4622
> -20.3363 -20.1938 -20.0845 -20.0479 -19.9168 -19.7132 -19.6568 -19.5324
> -19.2940 -19.2305 -19.0909 -18.8900 -18.7742 -18.6207 -18.4297 -18.3021
> -18.2633 -18.1231 -17.9682 -17.9290 -17.8523 -17.7500 -17.7045 -17.5384
> -17.4778 -17.3725 -17.1918 -17.0905 -16.9906 -16.9594 -16.7610 -16.4935
> -16.3897 -16.3153 -16.2142 -16.1756 -16.0877 -16.0006 -15.6878 -15.6465
> -15.5494 -15.4269 -15.3226 -15.2323 -15.1309 -15.0163 -14.9894 -14.6812
> -14.4880 -14.2307 -14.1430 -14.0764 -13.9336 -13.7189 -13.6363 -13.4871
> -13.2250 -13.1693 -13.0961 -12.9651 -12.8668 -12.7242 -12.6114 -12.5859
> -12.4877 -12.2943 -12.2426 -12.1113 -12.0109 -11.8809 -11.8178 -11.6358
> -11.5808 -11.5003 -11.4182 -11.3519 -11.3162 -11.2269 -11.1936 -11.0857
> -10.8799 -10.8073 -10.7780 -10.7187 -10.5527 -10.4540 -10.4046 -10.2323
> -10.2095 -10.0623 -9.9195 -9.8367 -9.7532 -9.6343 -9.5728 -9.5211
> -9.5013 -9.3925 -9.3072 -9.2707 -9.1473 -9.0913 -9.0083 -8.9891
> -8.8955 -8.8105 -8.6945 -8.5743 -8.4612 -8.3286 -8.2895 -8.1499
> -8.0462 -7.9352 -7.8585 -7.8125 -7.6845 -7.5692 -7.5411 -7.4279
> -7.3726 -7.3191 -7.1901 -7.0951 -7.0332 -6.9919 -6.9637 -6.9017
> -6.8425 -6.7949 -6.6265 -6.5445 -6.4718 -6.4197 -6.3396 -6.2444
> -6.1309 -5.9579 -5.8969 -5.8411 -5.7498 -5.6759 -5.5982 -5.5691
> -5.5178 -5.4729 -5.3970 -5.2907 -5.2340 -5.2004 -5.1194 -4.9104
> -4.8696 -4.7571 -4.6301 -4.5213 -4.4706 -4.3440 -4.2625 -4.0973
> -3.9808 -3.8858 -3.6543 -3.5377 -3.4799 -3.3670 -3.2431 -3.2045
> -3.1477 -3.0929 -3.0163 -2.9941 -2.9410 -2.8719 -2.8170 -2.7829
> -2.6667 -2.6127 -2.5519 -2.4799 -2.3526 -2.2459 -2.1282 -2.0134
> -1.9531 -1.8483 -1.8042 -1.6981 -1.3863 -1.3690 -1.3307 -1.3079
> -1.0925 -1.0562 -0.9327 -0.8654 -0.6811 -0.6540 -0.4713 -0.2821
> -0.1731 -0.1052
>
> k = 0.2500 0.1443 0.0000 (371769 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0108 -30.8897
> -30.8563 -30.5057 -30.1530 -29.8561 -29.8022 -29.5371 -29.3623 -29.2911
> -29.2398 -28.9387 -28.6310 -28.6052 -28.5283 -28.1915 -28.1616 -27.9936
> -27.8034 -27.5734 -27.5674 -27.5142 -27.4683 -27.4040 -27.3472 -27.2585
> -27.2328 -27.1943 -27.1592 -27.0493 -26.7693 -26.7559 -26.7364 -26.6954
> -26.5359 -26.2339 -26.1511 -26.1214 -25.3249 -25.1452 -24.8417 -24.7954
> -24.5627 -24.5378 -24.5152 -24.4446 -24.1869 -24.1240 -24.0212 -23.8456
> -23.8162 -23.7044 -23.5376 -23.5317 -23.4789 -23.4380 -23.3952 -23.3664
> -23.3096 -23.2804 -23.2202 -23.2040 -23.1553 -22.7493 -22.7346 -22.6269
> -22.6115 -22.5563 -22.4628 -22.1078 -21.8529 -21.5908 -21.4106 -21.2867
> -21.2424 -21.1842 -21.0493 -20.8602 -20.7756 -20.5860 -20.4998 -20.3964
> -20.2840 -20.2182 -20.1325 -20.0952 -19.9148 -19.8164 -19.6208 -19.5743
> -19.3773 -19.1694 -19.0486 -18.8582 -18.7439 -18.6201 -18.4049 -18.3235
> -18.2564 -18.1050 -18.0327 -17.9343 -17.7845 -17.7405 -17.6787 -17.5810
> -17.4654 -17.4160 -17.1851 -17.1186 -16.9812 -16.9455 -16.8030 -16.4955
> -16.3992 -16.2965 -16.2192 -16.1498 -16.0843 -15.9971 -15.6884 -15.6403
> -15.5548 -15.4242 -15.3091 -15.2264 -15.1397 -15.0222 -14.9923 -14.7050
> -14.5064 -14.2327 -14.1230 -14.0335 -13.8635 -13.7367 -13.6581 -13.4883
> -13.2988 -13.1860 -13.1203 -12.9629 -12.8611 -12.7509 -12.5991 -12.5792
> -12.4904 -12.2789 -12.1831 -12.0813 -12.0267 -11.8420 -11.8077 -11.6723
> -11.5881 -11.5178 -11.4288 -11.3489 -11.2847 -11.2302 -11.2107 -11.0933
> -10.8690 -10.8081 -10.7807 -10.7292 -10.5601 -10.4484 -10.4106 -10.2164
> -10.1862 -10.0730 -9.9403 -9.8586 -9.7615 -9.6412 -9.5816 -9.5205
> -9.4995 -9.3841 -9.3237 -9.2740 -9.1371 -9.0977 -9.0082 -8.9793
> -8.8766 -8.8028 -8.6934 -8.5457 -8.4772 -8.3028 -8.2649 -8.1545
> -8.0332 -7.9964 -7.8743 -7.8343 -7.6293 -7.5779 -7.5398 -7.4425
> -7.3701 -7.3085 -7.1864 -7.1150 -7.0273 -7.0017 -6.9622 -6.9190
> -6.8429 -6.7937 -6.6311 -6.5430 -6.4542 -6.3780 -6.3417 -6.2458
> -6.1308 -5.9745 -5.9049 -5.8201 -5.7706 -5.6865 -5.6100 -5.5738
> -5.5302 -5.4570 -5.4235 -5.3310 -5.2274 -5.1287 -5.0736 -4.9219
> -4.8822 -4.7481 -4.6193 -4.5486 -4.4852 -4.3054 -4.2683 -4.1200
> -3.9761 -3.8889 -3.6693 -3.5322 -3.4981 -3.3530 -3.2488 -3.1984
> -3.1634 -3.0893 -3.0175 -2.9845 -2.9184 -2.8674 -2.8156 -2.7739
> -2.6707 -2.5799 -2.5193 -2.4527 -2.4087 -2.2487 -2.0956 -2.0611
> -1.9731 -1.9543 -1.8366 -1.6941 -1.3875 -1.3691 -1.3171 -1.1483
> -1.0976 -1.0667 -0.9490 -0.8682 -0.7104 -0.6339 -0.4594 -0.2911
> -0.1799 -0.1388
>
> k = 0.5000-0.2887 0.0000 (371814 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0249 -31.0108 -30.8897
> -30.8563 -30.5057 -30.1521 -29.8653 -29.7940 -29.5370 -29.3600 -29.2681
> -29.2645 -28.9387 -28.6937 -28.5301 -28.5072 -28.2619 -28.1813 -27.8366
> -27.8000 -27.7617 -27.5676 -27.5142 -27.4040 -27.3550 -27.3460 -27.2585
> -27.2299 -27.1958 -27.1903 -27.0503 -26.7692 -26.7557 -26.7368 -26.6952
> -26.5359 -26.2335 -26.1516 -26.1214 -25.3249 -25.1452 -24.8413 -24.7976
> -24.5627 -24.5325 -24.5142 -24.4506 -24.1658 -24.1406 -24.0121 -23.8416
> -23.7921 -23.7392 -23.5531 -23.5319 -23.4816 -23.4460 -23.3666 -23.3635
> -23.3099 -23.2959 -23.2202 -23.2180 -23.1554 -22.7493 -22.7346 -22.6269
> -22.6115 -22.5663 -22.4524 -21.9910 -21.8260 -21.7746 -21.3607 -21.2902
> -21.2242 -21.1296 -21.0051 -20.9205 -20.7100 -20.6859 -20.5919 -20.4877
> -20.3393 -20.1772 -20.0817 -20.0381 -19.8841 -19.6989 -19.6638 -19.5251
> -19.2729 -19.1974 -19.1267 -18.8430 -18.8034 -18.5993 -18.5088 -18.3287
> -18.2297 -18.1028 -18.0095 -17.9538 -17.8095 -17.7845 -17.7155 -17.5601
> -17.4490 -17.3635 -17.1794 -17.0771 -16.9850 -16.9360 -16.7172 -16.5112
> -16.4159 -16.3362 -16.2162 -16.1838 -16.0843 -15.9989 -15.6847 -15.6444
> -15.5007 -15.4541 -15.3273 -15.2341 -15.1308 -15.0214 -14.9954 -14.6775
> -14.4488 -14.2502 -14.2007 -14.0909 -13.9517 -13.6927 -13.6263 -13.4976
> -13.2097 -13.1160 -13.0877 -12.9691 -12.8494 -12.7064 -12.6074 -12.5553
> -12.5101 -12.3510 -12.2944 -12.1290 -11.9881 -11.9031 -11.8310 -11.6038
> -11.5480 -11.4914 -11.4164 -11.3492 -11.3045 -11.2452 -11.1793 -11.0598
> -10.9355 -10.8298 -10.7591 -10.7155 -10.5640 -10.4546 -10.3931 -10.2561
> -10.2214 -10.0529 -9.9071 -9.8492 -9.7411 -9.6367 -9.5208 -9.5128
> -9.4864 -9.4251 -9.3204 -9.2297 -9.1663 -9.0961 -9.0192 -9.0080
> -8.9141 -8.8032 -8.7005 -8.5863 -8.4667 -8.2988 -8.2818 -8.1336
> -8.0415 -7.9722 -7.8634 -7.7802 -7.6768 -7.5643 -7.5388 -7.4133
> -7.3860 -7.3328 -7.1890 -7.0809 -7.0451 -7.0176 -6.9739 -6.8920
> -6.8377 -6.7908 -6.6421 -6.5401 -6.4706 -6.4046 -6.2935 -6.2455
> -6.1433 -5.9875 -5.9222 -5.8504 -5.7384 -5.7003 -5.5942 -5.5346
> -5.5064 -5.4863 -5.3744 -5.2958 -5.2505 -5.1940 -5.1527 -4.8949
> -4.8562 -4.7736 -4.6342 -4.5043 -4.4517 -4.3876 -4.2697 -4.0919
> -3.9822 -3.8740 -3.6567 -3.5357 -3.4523 -3.3710 -3.2445 -3.2142
> -3.1094 -3.0492 -3.0002 -2.9766 -2.9474 -2.8432 -2.8324 -2.8000
> -2.6715 -2.6346 -2.5834 -2.5026 -2.3228 -2.2617 -2.1888 -2.0626
> -1.9608 -1.8536 -1.8011 -1.6824 -1.3932 -1.3731 -1.3322 -1.2964
> -1.0504 -1.0193 -0.9512 -0.7198 -0.6848 -0.6727 -0.4687 -0.4090
> -0.1730 -0.0717
>
> k =-0.5000-0.2887 0.0000 (371814 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1027 -31.0251 -31.0105 -30.8894
> -30.8567 -30.5057 -30.1465 -29.8653 -29.8138 -29.5369 -29.3528 -29.2935
> -29.1930 -28.9386 -28.7220 -28.6225 -28.5283 -28.1878 -28.0364 -27.9821
> -27.8022 -27.5858 -27.5747 -27.5675 -27.5141 -27.4040 -27.3471 -27.2585
> -27.2297 -27.1942 -27.1184 -27.0490 -26.7695 -26.7557 -26.7357 -26.6960
> -26.5358 -26.2311 -26.1511 -26.1214 -25.3249 -25.1452 -24.8416 -24.7970
> -24.5627 -24.5385 -24.5062 -24.4511 -24.1860 -24.1255 -24.0181 -23.8524
> -23.8230 -23.7047 -23.5347 -23.5313 -23.4796 -23.4224 -23.3934 -23.3664
> -23.3093 -23.2948 -23.2203 -23.1949 -23.1555 -22.7492 -22.7347 -22.6270
> -22.6115 -22.5603 -22.4728 -22.1218 -21.8126 -21.5692 -21.4515 -21.3028
> -21.2302 -21.1581 -21.0827 -20.8778 -20.7628 -20.5741 -20.4659 -20.3841
> -20.2514 -20.2350 -20.1491 -20.1010 -19.9320 -19.8658 -19.6242 -19.5762
> -19.3633 -19.2237 -19.0281 -18.7919 -18.6481 -18.5880 -18.4716 -18.3582
> -18.3082 -18.0835 -18.0143 -17.9914 -17.7707 -17.7093 -17.6603 -17.5932
> -17.4931 -17.4432 -17.1650 -17.1091 -16.9811 -16.9301 -16.7918 -16.4999
> -16.4335 -16.2796 -16.2337 -16.1603 -16.0849 -15.9780 -15.6842 -15.6350
> -15.5216 -15.4283 -15.2979 -15.2268 -15.1524 -15.0336 -15.0069 -14.7189
> -14.5051 -14.2375 -14.1175 -14.0248 -13.8605 -13.7374 -13.6454 -13.5014
> -13.2977 -13.1856 -13.1333 -12.9611 -12.8667 -12.7635 -12.6009 -12.5566
> -12.4902 -12.2677 -12.1928 -12.0835 -12.0139 -11.8465 -11.8291 -11.6402
> -11.5375 -11.5067 -11.4575 -11.3406 -11.2943 -11.2519 -11.2037 -11.0854
> -10.8857 -10.8109 -10.7904 -10.7303 -10.5749 -10.4427 -10.4130 -10.2257
> -10.1745 -10.0815 -9.9462 -9.8665 -9.7657 -9.6386 -9.5886 -9.5186
> -9.4867 -9.3829 -9.3185 -9.2671 -9.1336 -9.1189 -9.0082 -8.9877
> -8.8787 -8.7915 -8.6985 -8.5249 -8.4817 -8.3015 -8.2030 -8.1448
> -8.0582 -7.9824 -7.9134 -7.8575 -7.6037 -7.5858 -7.4977 -7.4502
> -7.3782 -7.3029 -7.1920 -7.1334 -7.0440 -7.0092 -6.9749 -6.9323
> -6.8271 -6.7945 -6.6464 -6.5386 -6.4379 -6.3354 -6.2710 -6.2255
> -6.1388 -6.1032 -5.8876 -5.8161 -5.7706 -5.7177 -5.6216 -5.5822
> -5.5069 -5.4648 -5.4240 -5.3487 -5.2274 -5.0796 -5.0594 -4.9202
> -4.8829 -4.7570 -4.6121 -4.5513 -4.4985 -4.2962 -4.2796 -4.1369
> -3.9727 -3.8863 -3.6773 -3.5226 -3.5009 -3.3477 -3.2505 -3.2040
> -3.1541 -3.0449 -3.0092 -2.9574 -2.8573 -2.8314 -2.8272 -2.7674
> -2.6693 -2.5841 -2.5220 -2.4645 -2.4261 -2.3134 -2.2475 -2.0677
> -1.9912 -1.9629 -1.8579 -1.6788 -1.3955 -1.3648 -1.3240 -1.1067
> -1.0614 -0.9992 -0.8939 -0.8146 -0.7361 -0.6079 -0.4422 -0.3687
> -0.2174 -0.1237
>
> k =-0.2500-0.7217 0.0000 (371763 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0108 -30.8897
> -30.8563 -30.5057 -30.1530 -29.8562 -29.8021 -29.5371 -29.3592 -29.3005
> -29.2324 -28.9387 -28.6799 -28.5328 -28.5246 -28.2575 -28.1836 -27.8441
> -27.8058 -27.7355 -27.5676 -27.5141 -27.4040 -27.3690 -27.3470 -27.2585
> -27.2356 -27.1948 -27.1803 -27.0498 -26.7692 -26.7559 -26.7363 -26.6954
> -26.5359 -26.2334 -26.1516 -26.1214 -25.3250 -25.1452 -24.8413 -24.7960
> -24.5627 -24.5323 -24.5206 -24.4462 -24.1646 -24.1449 -24.0097 -23.8428
> -23.7963 -23.7345 -23.5565 -23.5319 -23.4799 -23.4329 -23.3756 -23.3662
> -23.3097 -23.2899 -23.2211 -23.2195 -23.1554 -22.7493 -22.7346 -22.6269
> -22.6115 -22.5664 -22.4476 -22.0162 -21.8331 -21.7416 -21.3843 -21.2829
> -21.2030 -21.1350 -21.0142 -20.9061 -20.7185 -20.6936 -20.5964 -20.4863
> -20.3592 -20.1851 -20.0932 -19.9925 -19.9006 -19.6974 -19.6082 -19.4899
> -19.3643 -19.1773 -19.0961 -18.8620 -18.7866 -18.6350 -18.5560 -18.2978
> -18.1954 -18.1045 -18.0210 -17.9609 -17.8520 -17.7826 -17.6984 -17.5395
> -17.4491 -17.3661 -17.1834 -17.0620 -16.9832 -16.9346 -16.7081 -16.5229
> -16.4205 -16.3426 -16.2142 -16.1537 -16.0852 -15.9939 -15.6911 -15.6391
> -15.5285 -15.4380 -15.3255 -15.2393 -15.1355 -15.0326 -15.0001 -14.6663
> -14.4425 -14.2512 -14.2011 -14.0907 -13.9597 -13.7167 -13.6248 -13.4882
> -13.2041 -13.1317 -13.0925 -12.9507 -12.8580 -12.6856 -12.6155 -12.5427
> -12.5133 -12.3486 -12.2763 -12.1282 -11.9999 -11.9024 -11.8058 -11.6028
> -11.5747 -11.5010 -11.4204 -11.3481 -11.3155 -11.2275 -11.1621 -11.0681
> -10.9333 -10.8365 -10.8039 -10.6973 -10.5589 -10.4595 -10.3958 -10.2548
> -10.2046 -10.0563 -9.9131 -9.8341 -9.7384 -9.6328 -9.5203 -9.5143
> -9.4881 -9.4317 -9.2984 -9.2337 -9.1776 -9.0956 -9.0275 -9.0081
> -8.9193 -8.8058 -8.6991 -8.5567 -8.4657 -8.3228 -8.2583 -8.1416
> -8.0852 -7.9363 -7.8592 -7.8339 -7.6622 -7.5612 -7.5331 -7.4251
> -7.3616 -7.3135 -7.1975 -7.1194 -7.0332 -6.9935 -6.9593 -6.9167
> -6.8269 -6.8037 -6.6302 -6.5401 -6.4688 -6.4003 -6.3063 -6.2517
> -6.1327 -5.9888 -5.9215 -5.8369 -5.7459 -5.6873 -5.6202 -5.5477
> -5.5105 -5.4505 -5.3938 -5.3063 -5.2542 -5.1551 -5.1373 -4.9206
> -4.8516 -4.7760 -4.6327 -4.5277 -4.4422 -4.3856 -4.2595 -4.1007
> -3.9861 -3.8719 -3.6440 -3.5398 -3.4535 -3.3732 -3.2372 -3.2052
> -3.1025 -3.0566 -3.0175 -2.9858 -2.9240 -2.8663 -2.8259 -2.7995
> -2.6710 -2.6469 -2.5726 -2.4953 -2.3129 -2.2596 -2.2193 -2.0142
> -1.9473 -1.9117 -1.8263 -1.6806 -1.3977 -1.3679 -1.3360 -1.2368
> -1.0491 -1.0056 -0.9198 -0.7773 -0.7416 -0.6254 -0.4536 -0.3937
> -0.1757 -0.1127
>
> k =-0.5000-0.5774 0.0000 (371763 PWs) bands (ev):
>
> -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
> -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0106 -30.8896
> -30.8565 -30.5057 -30.1493 -29.8653 -29.8041 -29.5370 -29.3560 -29.2878
> -29.2232 -28.9387 -28.7030 -28.5799 -28.5281 -28.1938 -28.1506 -27.8960
> -27.8020 -27.6964 -27.5676 -27.5142 -27.4412 -27.4040 -27.3471 -27.2585
> -27.2298 -27.1942 -27.1469 -27.0497 -26.7693 -26.7557 -26.7363 -26.6956
> -26.5358 -26.2323 -26.1514 -26.1214 -25.3249 -25.1452 -24.8415 -24.7973
> -24.5627 -24.5360 -24.5097 -24.4509 -24.1777 -24.1311 -24.0153 -23.8437
> -23.8159 -23.7166 -23.5434 -23.5318 -23.4805 -23.4374 -23.3831 -23.3663
> -23.3094 -23.2794 -23.2203 -23.2163 -23.1555 -22.7492 -22.7346 -22.6269
> -22.6115 -22.5630 -22.4616 -22.0692 -21.8286 -21.6526 -21.4127 -21.3137
> -21.1829 -21.1343 -21.0956 -20.8613 -20.7633 -20.6089 -20.5314 -20.4602
> -20.3178 -20.1873 -20.0992 -20.0655 -19.9163 -19.7477 -19.6553 -19.5768
> -19.3208 -19.2183 -19.0569 -18.8145 -18.7134 -18.6127 -18.4885 -18.3559
> -18.2575 -18.0937 -18.0082 -17.9506 -17.8317 -17.7348 -17.6907 -17.5691
> -17.4669 -17.4039 -17.1714 -17.0899 -16.9829 -16.9288 -16.7681 -16.5016
> -16.4235 -16.3025 -16.2287 -16.1722 -16.0844 -15.9881 -15.6846 -15.6393
> -15.5163 -15.4373 -15.3136 -15.2303 -15.1391 -15.0279 -15.0004 -14.6983
> -14.4885 -14.2339 -14.1425 -14.0697 -13.9250 -13.7078 -13.6346 -13.4989
> -13.2247 -13.1751 -13.1075 -12.9613 -12.8621 -12.7433 -12.6067 -12.5732
> -12.4897 -12.2880 -12.2379 -12.1249 -11.9923 -11.8767 -11.8321 -11.6095
> -11.5533 -11.4999 -11.4367 -11.3531 -11.2884 -11.2477 -11.1941 -11.0798
> -10.8940 -10.8193 -10.7842 -10.7319 -10.5549 -10.4583 -10.3974 -10.2341
> -10.2190 -10.0551 -9.9256 -9.8592 -9.7542 -9.6225 -9.5741 -9.5193
> -9.4896 -9.3901 -9.3063 -9.2694 -9.1460 -9.1099 -9.0085 -9.0010
> -8.8948 -8.7966 -8.6974 -8.5607 -8.4737 -8.3049 -8.2341 -8.1452
> -8.0529 -7.9752 -7.8754 -7.8280 -7.6434 -7.5666 -7.5291 -7.4248
> -7.3842 -7.3171 -7.1879 -7.1110 -7.0436 -7.0100 -6.9763 -6.9127
> -6.8283 -6.7961 -6.6449 -6.5394 -6.4538 -6.3652 -6.2869 -6.2481
> -6.1367 -6.0344 -5.9080 -5.8376 -5.7479 -5.7112 -5.6123 -5.5550
> -5.5096 -5.4694 -5.4042 -5.3266 -5.2407 -5.1347 -5.1043 -4.9064
> -4.8595 -4.7709 -4.6233 -4.5314 -4.4765 -4.3432 -4.2656 -4.1193
> -3.9753 -3.8808 -3.6633 -3.5304 -3.4793 -3.3597 -3.2468 -3.2010
> -3.1365 -3.0580 -3.0031 -2.9620 -2.9009 -2.8399 -2.8271 -2.7868
> -2.6704 -2.6163 -2.5526 -2.4956 -2.3634 -2.2564 -2.2258 -2.0642
> -1.9730 -1.9306 -1.8407 -1.6759 -1.3912 -1.3724 -1.3313 -1.1823
> -1.0506 -1.0078 -0.9416 -0.7560 -0.7207 -0.6260 -0.4581 -0.3968
> -0.1972 -0.1014
>
> ! total energy = -786.29369509 Ry
> Harris-Foulkes estimate = -786.29369511 Ry
> estimated scf accuracy < 7.8E-09 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -34082.40333531 Ry
> hartree contribution = 17096.62462868 Ry
> xc contribution = -602.78833308 Ry
> ewald contribution = 16802.27493964 Ry
> one-center paw contrib. = -0.00159503 Ry
>
> convergence has been achieved in 41 iterations
>
> Forces acting on atoms (Ry/au):
>
> atom 1 type 1 force = -125.82192014 -72.64160402 -0.00085931
> atom 2 type 1 force = -125.84052940 -72.65351871 -0.00081832
> atom 3 type 1 force = -35.99345455 -62.60478207 -0.00668247
> atom 4 type 1 force = -35.95416245 -62.55377637 0.00597555
> atom 5 type 1 force = -35.91177702 -62.51466072 -0.00217197
> atom 6 type 1 force = -35.93641961 -62.50049194 -0.00524499
> atom 7 type 1 force = -35.83293644 -62.41600212 0.00331773
> atom 8 type 1 force = -35.24571943 -62.56240474 -0.00241044
> atom 9 type 1 force = 74.52994899 -130.34083038 0.00011418
> atom 10 type 1 force = -36.09914981 -60.53927169 -0.00044680
> atom 11 type 1 force = -36.03896722 -60.95516183 0.00355256
> atom 12 type 1 force = -35.99893965 -60.96941390 -0.00354017
> atom 13 type 1 force = -36.00122979 -60.98011496 0.00805522
> atom 14 type 1 force = -35.98452906 -60.99438155 0.00341560
> atom 15 type 1 force = -36.03963114 -61.11541570 0.00463681
> atom 16 type 1 force = 75.62153699 -129.70955225 0.00087510
> atom 17 type 1 force = -72.22600871 0.13243895 -0.00372120
> atom 18 type 1 force = -72.13945721 0.15418818 0.00147901
> atom 19 type 1 force = -72.12300573 0.15931570 -0.00329229
> atom 20 type 1 force = -72.09192243 0.15008918 0.00681929
> atom 21 type 1 force = -71.98431587 0.17111195 -0.00429730
> atom 22 type 1 force = -71.80981276 0.75722260 -0.00077639
> atom 23 type 1 force = -75.61870001 129.71137288 0.00027261
> atom 24 type 1 force = -70.43507548 -0.99348259 -0.00100954
> atom 25 type 1 force = -70.78495205 -0.71780397 -0.01237031
> atom 26 type 1 force = -70.79344419 -0.69504537 -0.01207194
> atom 27 type 1 force = -70.78879797 -0.69735931 -0.02254356
> atom 28 type 1 force = -70.82303893 -0.67576527 -0.00470804
> atom 29 type 1 force = -70.95631244 -0.65016130 -0.00315279
> atom 30 type 1 force = -74.52915711 130.34311583 0.00030855
> atom 31 type 1 force = -0.05066939 -0.02765737 0.00549204
> atom 32 type 1 force = -0.07820162 -0.04906844 -0.00690618
> atom 33 type 1 force = 0.00872358 -0.15872525 -0.23928350
> atom 34 type 1 force = -0.02277052 -0.12042315 -0.08663954
> atom 35 type 1 force = -0.06648978 -0.04815869 0.00477102
> atom 36 type 1 force = 0.04508554 0.49071813 0.00229827
> atom 37 type 1 force = 36.03488592 61.11722619 0.00257154
> atom 38 type 1 force = -0.00376779 0.00072725 -0.04690226
> atom 39 type 1 force = 0.37840750 0.02523252 -1.12809295
> atom 40 type 1 force = -0.01112871 0.04907562 -0.68500688
> atom 41 type 1 force = 0.01451286 -0.18566477 -0.23253539
> atom 42 type 1 force = -0.01463209 0.01636700 -0.00698752
> atom 43 type 1 force = -0.00544314 0.49929889 0.00167026
> atom 44 type 1 force = 35.98729206 61.00337830 0.00050775
> atom 45 type 1 force = 0.04007368 0.05874906 -0.10326007
> atom 46 type 1 force = -0.15985488 0.02290666 -0.96682822
> atom 47 type 1 force = 0.01672418 -0.02142013 -0.59773358
> atom 48 type 1 force = 0.16119279 -0.17250735 -0.71940483
> atom 49 type 1 force = 0.04890224 -0.08190714 -0.07166484
> atom 50 type 1 force = -0.03595857 0.44306381 -0.00147733
> atom 51 type 1 force = 36.00917362 60.97802029 -0.01235394
> atom 52 type 1 force = -0.04307160 -0.01297518 -0.04230844
> atom 53 type 1 force = -0.21680906 0.16578975 -0.41655110
> atom 54 type 1 force = 0.25764380 -0.30719081 -1.19582970
> atom 55 type 1 force = 0.03182028 -0.06187071 -0.62076516
> atom 56 type 1 force = -0.00406721 -0.32618436 -0.27931128
> atom 57 type 1 force = -0.03834487 0.46120231 0.00426557
> atom 58 type 1 force = 35.99064105 60.94191123 -0.00076819
> atom 59 type 1 force = -0.04335489 -0.03349407 0.00841139
> atom 60 type 1 force = -0.19163425 0.18072810 -0.15726896
> atom 61 type 1 force = 0.11248678 0.44510169 -1.41603200
> atom 62 type 1 force = -0.24649842 -0.21208587 -0.82418519
> atom 63 type 1 force = -0.03015754 -0.01227527 -0.00348848
> atom 64 type 1 force = -0.06190678 0.43876037 -0.00376977
> atom 65 type 1 force = 36.04116704 60.95184380 -0.00518952
> atom 66 type 1 force = 0.43625659 -0.20589114 0.00126374
> atom 67 type 1 force = 0.41541551 -0.24656251 -0.00116385
> atom 68 type 1 force = 0.39610547 -0.24695661 -0.01097241
> atom 69 type 1 force = 0.37805182 -0.24098269 -0.00513791
> atom 70 type 1 force = 0.35395801 -0.26983602 0.00429345
> atom 71 type 1 force = 0.06632273 0.03987568 -0.00072517
> atom 72 type 1 force = 36.09495189 60.54020070 0.00207979
> atom 73 type 1 force = 70.94408201 0.65248653 0.00591904
> atom 74 type 1 force = 70.80214952 0.67319993 0.01814792
> atom 75 type 1 force = 70.83445009 0.70529139 0.00158116
> atom 76 type 1 force = 70.78623694 0.67928448 -0.00783316
> atom 77 type 1 force = 70.80990232 0.73090707 0.00533249
> atom 78 type 1 force = 70.48393509 0.99462182 0.00073646
> atom 79 type 1 force = 125.83637432 72.65126665 0.00071744
> atom 80 type 1 force = -0.06146660 -0.03654501 0.00057020
> atom 81 type 1 force = -0.34093785 0.27419172 -0.00782807
> atom 82 type 1 force = -0.36198229 0.24640453 -0.00099733
> atom 83 type 1 force = -0.40079190 0.25985954 0.02159200
> atom 84 type 1 force = -0.41738180 0.25029640 0.00090942
> atom 85 type 1 force = -0.45365539 0.21114726 0.00008207
> atom 86 type 1 force = 35.24427044 62.56175768 -0.00005517
> atom 87 type 1 force = 0.06604013 -0.43648856 0.00109573
> atom 88 type 1 force = 0.01794909 0.03594920 0.00090046
> atom 89 type 1 force = 0.22338816 0.11743057 -0.27748969
> atom 90 type 1 force = 0.19966047 -0.10544381 -0.34185724
> atom 91 type 1 force = 0.06131074 0.00081802 -0.01839131
> atom 92 type 1 force = 0.07009479 0.03120150 0.00541853
> atom 93 type 1 force = 35.84047298 62.41762522 -0.00583589
> atom 94 type 1 force = 0.03481574 -0.46124809 0.01180708
> atom 95 type 1 force = 0.06629509 0.32766536 -0.25450475
> atom 96 type 1 force = 0.06144926 -0.09948553 -0.50283614
> atom 97 type 1 force = -0.11120506 -0.13254914 -0.61420382
> atom 98 type 1 force = 0.05299100 -0.14728263 -0.22649139
> atom 99 type 1 force = 0.00994892 0.02472333 -0.00799671
> atom 100 type 1 force = 35.94633393 62.51707447 0.00031715
> atom 101 type 1 force = 0.02526986 -0.47897056 0.00931436
> atom 102 type 1 force = -0.20508723 0.33524194 -0.45118077
> atom 103 type 1 force = 0.44213321 -0.06751542 -1.46481270
> atom 104 type 1 force = 0.02923592 0.09252934 -0.72943943
> atom 105 type 1 force = 0.03573198 -0.19649328 -0.43023405
> atom 106 type 1 force = 0.02192662 -0.04532592 -0.09006792
> atom 107 type 1 force = 35.92128711 62.52185701 -0.00548196
> atom 108 type 1 force = 0.00638861 -0.49326448 0.01180650
> atom 109 type 1 force = -0.01484502 0.13347801 -0.07407476
> atom 110 type 1 force = 0.01831850 0.16960999 -0.36030364
> atom 111 type 1 force = -0.14374240 -0.12028122 -2.11402477
> atom 112 type 1 force = 0.19244111 -0.21573299 -0.82269533
> atom 113 type 1 force = 0.05483015 -0.00411780 -0.05613753
> atom 114 type 1 force = 35.94513236 62.55707932 -0.00127007
> atom 115 type 1 force = -0.04651236 -0.50314807 0.00257564
> atom 116 type 1 force = 0.05191173 0.02798303 -0.00822339
> atom 117 type 1 force = 0.06994900 0.17704561 -0.12102925
> atom 118 type 1 force = -0.19553462 0.21307339 -0.51680459
> atom 119 type 1 force = -0.02418663 -0.02935391 -0.08031863
> atom 120 type 1 force = 0.03146667 0.02108813 0.00449783
> atom 121 type 1 force = 35.98540501 62.61089887 -0.00089702
> atom 122 type 1 force = 71.75896037 -0.75835373 0.00090057
> atom 123 type 1 force = 71.97558462 -0.17714710 0.00289060
> atom 124 type 1 force = 72.07701282 -0.13403924 0.00395464
> atom 125 type 1 force = 72.05100287 -0.15099749 -0.00129451
> atom 126 type 1 force = 72.14370356 -0.15442195 -0.00047673
> atom 127 type 1 force = 72.22227078 -0.13409847 -0.00267157
> atom 128 type 1 force = 125.82151422 72.63898616 0.00090181
> atom 129 type 1 force = -0.01941226 0.22252886 0.64662583
> atom 130 type 1 force = -0.06047909 -0.07336036 0.47765923
> atom 131 type 1 force = 0.13979395 0.07716693 0.71005335
> atom 132 type 1 force = 0.13762687 0.01465520 0.60799729
> atom 133 type 1 force = -0.57552464 -0.02095207 1.49928179
> atom 134 type 1 force = 0.13403038 -0.10585489 0.61074950
> atom 135 type 1 force = -0.11857356 -0.27614195 0.69905501
> atom 136 type 1 force = -0.01989812 0.24082050 1.22345430
> atom 137 type 1 force = 0.02090158 0.10866189 2.08396943
> atom 138 type 1 force = -0.00166018 0.02384394 0.65599291
> atom 139 type 1 force = 0.04057588 0.04687038 0.53730208
> atom 140 type 2 force = 0.00500660 0.02626122 0.08233383
> atom 141 type 1 force = -0.24525108 -0.06572354 0.96599198
> atom 142 type 1 force = -0.06226492 0.15765451 0.91584322
> atom 143 type 1 force = -0.13960846 -0.37790436 1.43585342
> atom 144 type 2 force = -0.00328433 -0.02661780 0.19634626
> atom 145 type 2 force = 0.03461495 -0.02438772 0.21272464
> atom 146 type 2 force = 0.00734123 0.17697411 0.36999094
> atom 147 type 2 force = -0.10161322 0.09262418 0.21006166
> atom 148 type 2 force = -0.01936546 0.06126142 0.12767911
> atom 149 type 2 force = -0.08576877 0.01143478 0.27110354
> atom 150 type 2 force = -0.08936222 0.10928166 0.32471828
> atom 151 type 1 force = 0.11214536 -0.07469867 0.66969037
> atom 152 type 2 force = -0.04044197 -0.05545333 0.16850504
> atom 153 type 1 force = 0.23816420 -0.13244757 0.92101160
> atom 154 type 1 force = -0.30098451 -0.19689470 1.14830675
> atom 155 type 2 force = 0.09626573 0.17445988 0.29253683
> atom 156 type 1 force = 0.09979189 0.00676031 0.59588174
> atom 157 type 2 force = -0.00205060 0.00657962 0.26236163
> atom 158 type 2 force = -0.02016738 0.16663416 0.46492354
>
> Total force = 647.681262 Total SCF correction = 0.000272
>
>
> entering subroutine stress ...
>
> total stress (Ry/bohr**3) (kbar) P=
> 1879.85
> 0.02208952 0.00579788 -0.00003345 3249.48 852.90 -4.92
> 0.00579788 0.01543249 0.00000885 852.90 2270.20 1.30
> -0.00003345 0.00000885 0.00081498 -4.92 1.30 119.89
>
>
> BFGS Geometry Optimization
>
> The maximum number of steps has been reached.
>
> End of BFGS Geometry Optimization
> Begin final coordinates
>
> ATOMIC_POSITIONS (angstrom)
> C 1.452300000 2.309600000 0.000000000
> C 3.911800000 3.729600000 0.000000000
> C -1.007200000 2.309600000 0.000000000
> C -3.466700000 2.309600000 0.000000000
> C -5.926200000 2.309600000 0.000000000
> C -8.385800000 2.309600000 0.000000000
> C -10.845300000 2.309600000 0.000000000
> C -13.304800000 2.309600000 0.000000000
> C -15.764300000 2.309600000 0.000000000
> C 1.452300000 3.729600000 0.000000000
> C -1.007200000 3.729600000 0.000000000
> C -3.466700000 3.729600000 0.000000000
> C -5.926200000 3.729600000 0.000000000
> C -8.385800000 3.729600000 0.000000000
> C -10.845300000 3.729600000 0.000000000
> C -13.304800000 3.729600000 0.000000000
> C 0.222500000 0.179600000 0.000000000
> C -1.007200000 -1.950400000 0.000000000
> C -2.237000000 -4.080400000 0.000000000
> C -3.466700000 -6.210400000 0.000000000
> C -4.696500000 -8.340400000 0.000000000
> C -5.926200000 -10.470400000 0.000000000
> C -7.156000000 -12.600400000 0.000000000
> C 2.682000000 1.599600000 0.000000000
> C 1.452300000 -0.530400000 0.000000000
> C 0.222500000 -2.660400000 0.000000000
> C -1.007200000 -4.790400000 0.000000000
> C -2.237000000 -6.920400000 0.000000000
> C -3.466700000 -9.050400000 0.000000000
> C -4.696500000 -11.180400000 0.000000000
> C -2.237000000 0.179600000 0.000000000
> C -3.466700000 -1.950400000 0.000000000
> C -4.696500000 -4.080400000 0.000000000
> C -5.926200000 -6.210400000 0.000000000
> C -7.156000000 -8.340400000 0.000000000
> C -8.385800000 -10.470400000 0.000000000
> C -9.615500000 -12.600400000 0.000000000
> C -4.696500000 0.179600000 0.000000000
> C -5.926200000 -1.950400000 0.000000000
> C -7.156000000 -4.080400000 0.000000000
> C -8.385800000 -6.210400000 0.000000000
> C -9.615500000 -8.340400000 0.000000000
> C -10.845300000 -10.470400000 0.000000000
> C -12.075000000 -12.600400000 0.000000000
> C -7.156000000 0.179600000 0.000000000
> C -8.385800000 -1.950400000 0.000000000
> C -9.615500000 -4.080400000 0.000000000
> C -10.845300000 -6.210400000 0.000000000
> C -12.075000000 -8.340400000 0.000000000
> C -13.304800000 -10.470400000 0.000000000
> C -14.534500000 -12.600400000 0.000000000
> C -9.615500000 0.179600000 0.000000000
> C -10.845300000 -1.950400000 0.000000000
> C -12.075000000 -4.080400000 0.000000000
> C -13.304800000 -6.210400000 0.000000000
> C -14.534500000 -8.340400000 0.000000000
> C -15.764300000 -10.470400000 0.000000000
> C -16.994100000 -12.600400000 0.000000000
> C -12.075000000 0.179600000 0.000000000
> C -13.304800000 -1.950400000 0.000000000
> C -14.534500000 -4.080400000 0.000000000
> C -15.764300000 -6.210400000 0.000000000
> C -16.994100000 -8.340400000 0.000000000
> C -18.223800000 -10.470400000 0.000000000
> C -19.453600000 -12.600400000 0.000000000
> C -14.534500000 0.179600000 0.000000000
> C -15.764300000 -1.950400000 0.000000000
> C -16.994100000 -4.080400000 0.000000000
> C -18.223800000 -6.210400000 0.000000000
> C -19.453600000 -8.340400000 0.000000000
> C -20.683300000 -10.470400000 0.000000000
> C -21.913100000 -12.600400000 0.000000000
> C -16.994100000 0.179600000 0.000000000
> C -18.223800000 -1.950400000 0.000000000
> C -19.453600000 -4.080400000 0.000000000
> C -20.683300000 -6.210400000 0.000000000
> C -21.913100000 -8.340400000 0.000000000
> C -23.142800000 -10.470400000 0.000000000
> C -24.372600000 -12.600400000 0.000000000
> C 0.222500000 1.599600000 0.000000000
> C -1.007200000 -0.530400000 0.000000000
> C -2.237000000 -2.660400000 0.000000000
> C -3.466700000 -4.790400000 0.000000000
> C -4.696500000 -6.920400000 0.000000000
> C -5.926200000 -9.050400000 0.000000000
> C -7.156000000 -11.180400000 0.000000000
> C -2.237000000 1.599600000 0.000000000
> C -3.466700000 -0.530400000 0.000000000
> C -4.696500000 -2.660400000 0.000000000
> C -5.926200000 -4.790400000 0.000000000
> C -7.156000000 -6.920400000 0.000000000
> C -8.385800000 -9.050400000 0.000000000
> C -9.615500000 -11.180400000 0.000000000
> C -4.696500000 1.599600000 0.000000000
> C -5.926200000 -0.530400000 0.000000000
> C -7.156000000 -2.660400000 0.000000000
> C -8.385800000 -4.790400000 0.000000000
> C -9.615500000 -6.920400000 0.000000000
> C -10.845300000 -9.050400000 0.000000000
> C -12.075000000 -11.180400000 0.000000000
> C -7.156000000 1.599600000 0.000000000
> C -8.385800000 -0.530400000 0.000000000
> C -9.615500000 -2.660400000 0.000000000
> C -10.845300000 -4.790400000 0.000000000
> C -12.075000000 -6.920400000 0.000000000
> C -13.304800000 -9.050400000 0.000000000
> C -14.534500000 -11.180400000 0.000000000
> C -9.615500000 1.599600000 0.000000000
> C -10.845300000 -0.530400000 0.000000000
> C -12.075000000 -2.660400000 0.000000000
> C -13.304800000 -4.790400000 0.000000000
> C -14.534500000 -6.920400000 0.000000000
> C -15.764300000 -9.050400000 0.000000000
> C -16.994100000 -11.180400000 0.000000000
> C -12.075000000 1.599600000 0.000000000
> C -13.304800000 -0.530400000 0.000000000
> C -14.534500000 -2.660400000 0.000000000
> C -15.764300000 -4.790400000 0.000000000
> C -16.994100000 -6.920400000 0.000000000
> C -18.223800000 -9.050400000 0.000000000
> C -19.453600000 -11.180400000 0.000000000
> C -14.534500000 1.599600000 0.000000000
> C -15.764300000 -0.530400000 0.000000000
> C -16.994100000 -2.660400000 0.000000000
> C -18.223800000 -4.790400000 0.000000000
> C -19.453600000 -6.920400000 0.000000000
> C -20.683300000 -9.050400000 0.000000000
> C -21.913100000 -11.180400000 0.000000000
> C -8.118900000 -4.183200000 1.117200000
> C -8.991000000 -5.278800000 1.157700000
> C -10.396000000 -5.118200000 1.118800000
> C -10.949300000 -3.769100000 1.033900000
> C -10.061600000 -2.668300000 0.993400000
> C -8.671400000 -2.836000000 1.032400000
> C -11.283700000 -6.218900000 1.159200000
> C -12.354200000 -3.608500000 0.994900000
> C -13.226400000 -4.704000000 1.035500000
> C -12.673900000 -6.051200000 1.120300000
> C -13.580800000 -7.162400000 1.160900000
> H -13.163100000 -8.172700000 1.224600000
> C -14.943300000 -6.967400000 1.121000000
> C -15.485700000 -5.645000000 1.037800000
> C -14.652400000 -4.549500000 0.996400000
> H -10.868600000 -7.231300000 1.223000000
> H -8.575600000 -6.291100000 1.221400000
> H -10.476600000 -1.655900000 0.929700000
> H -12.769700000 -2.596300000 0.931200000
> H -15.621700000 -7.825100000 1.152800000
> H -16.570900000 -5.510500000 1.007100000
> H -15.064300000 -3.536900000 0.932800000
> C -6.692900000 -4.337800000 1.156300000
> H -6.280800000 -5.350400000 1.219900000
> C -7.764500000 -1.724900000 0.991800000
> C -6.402000000 -1.919900000 1.031700000
> H -5.723600000 -1.062100000 0.999800000
> C -5.859600000 -3.242300000 1.114900000
> H -4.774200000 -3.376800000 1.145600000
> H -8.182100000 -0.714600000 0.928100000
> End final coordinates
>
>
>
> Writing output data file Tetracene.save
>
> init_run : 1877.19s CPU 2132.74s WALL ( 1 calls)
> electrons : 56955.10s CPU 83787.67s WALL ( 1 calls)
> forces : 186.46s CPU 187.73s WALL ( 1 calls)
> stress : 802.00s CPU 805.92s WALL ( 1 calls)
>
> Called by init_run:
> wfcinit : 1733.29s CPU 1987.08s WALL ( 1 calls)
> potinit : 5.74s CPU 6.48s WALL ( 1 calls)
>
> Called by electrons:
> c_bands : 49049.95s CPU 74475.37s WALL ( 41 calls)
> sum_band : 5825.81s CPU 6701.46s WALL ( 41 calls)
> v_of_rho : 30.29s CPU 35.60s WALL ( 42 calls)
> newd : 840.03s CPU 847.43s WALL ( 42 calls)
> mix_rho : 7.26s CPU 8.23s WALL ( 41 calls)
>
> Called by c_bands:
> init_us_2 : 44.74s CPU 45.84s WALL ( 850 calls)
> cegterg : 48787.87s CPU 53107.95s WALL ( 410 calls)
>
> Called by *egterg:
> h_psi : 36091.90s CPU 40194.30s WALL ( 4481 calls)
> s_psi : 3629.01s CPU 3643.02s WALL ( 4481 calls)
> g_psi : 52.81s CPU 52.94s WALL ( 4061 calls)
> cdiaghg : 2116.59s CPU 2190.12s WALL ( 4471 calls)
>
> Called by h_psi:
> add_vuspsi : 3633.83s CPU 3647.85s WALL ( 4481 calls)
>
> General routines
> calbec : 6034.70s CPU 6055.75s WALL ( 4911 calls)
> fft : 224.44s CPU 232.56s WALL ( 676 calls)
> ffts : 1.68s CPU 2.21s WALL ( 83 calls)
> fftw : 30852.38s CPU 35682.44s WALL ( 814750 calls)
> interpolate : 5.60s CPU 7.44s WALL ( 83 calls)
> davcio : 33.10s CPU 21482.66s WALL ( 1270 calls)
>
> Parallel routines
> fft_scatter : 24847.42s CPU 27652.86s WALL ( 815509 calls)
>
> PAW routines
> PAW_pot : 0.55s CPU 0.55s WALL ( 42 calls)
> PAW_ddot : 0.64s CPU 0.66s WALL ( 1561 calls)
>
> PWSCF : 0d 16h42m CPU 1d 1h40m WALL
>
>
> This run was terminated on: 3:50:57 25Jan2014
>
> =------------------------------------------------------------------------------=
> JOB DONE.
> =------------------------------------------------------------------------------=
>
>
>
> > On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote:
> >
> >> I am trying to do a geometry optimization of a molecule
> >> sitting on the surface of graphene using Espresso 5.0.3.
> >> The optimization seems to run correctly, it converges and
> >> I get no errors, but the Final Coordinates it generates
> >> are always the same as the input coordinates.
> >
> > "exactly the same", or "almost the same"? the latter is
> > likely the correct result. It would be useful to see your
> > output
> >
> > P.
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>-----------------
Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax +33 413 55 18 50
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