Someone please help me out, this is my input file
# Crystalline CaB6 : computation of the phonon spectrum
ndtset 10
#Set 1 : ground state self-consistency
getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
#Q vectors for all datasets
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.
nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt10 5.00000000E-01 2.50000000E-01 2.50000000E-01
qpt11 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt12 5.00000000E-01 5.00000000E-01 5.00000000E-01
#Set 2 : Response function calculation of d/dk wave function
iscf2 -3 # Need this non-self-consistent option for d/dk
kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolwfr2 1.0d-22 # Use wave function residual criterion instead
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.
getddk3 2 # d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)
getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 2 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10
#########################################################################################################
#Data common to all datasets
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 4 4 4 ! This is much too low : should be at least 24x24x24
acell 3*4.19
diemac 10.0
ecut 45.00 ! This is also too low
iscf 5
nstep 25
ixc 11
natom 7
ntypat 2
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
# Atomic positions
xred 0.00 0.00 0.00 #Ca1
0.50 0.50 0.20 #B2
0.50 0.50 -0.20 #B2
0.50 0.20 0.50 #B2
0.50 -0.20 0.50 #B2
0.20 0.50 0.50 #B2
0.80 0.50 0.50 #B2
nband 16
typat 1 2 2 2 2 2 2
znucl 20 5
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
On using anaddb, i got error message,
symdm9 : ERROR -
Informations are missing in the DDB.
The dynamical matrix number 27 cannot be built,
since no blok with wavevector 5.000000E-01 5.000000E-01 2.500000E-01
has been found.
Action : add the required blok in the DDB, or modify your input file.
Thanks
Phonon spectrum DDB error
Moderator: bguster
-
- Posts: 87
- Joined: Mon Jul 02, 2012 1:40 pm
- Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.
Phonon spectrum DDB error
M. K. Bamgbose (PhD),
Condensed Matter Physics.
Condensed Matter Physics.
Re: Phonon spectrum DDB error
You have ndtset 10 but you have 12 input calculations to do (12 different qpt values); change ndtset to 12 and re-run (or just run the last two that you didn't run before and merge the DDB's in with the mrgddb utility).
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
-
- Posts: 87
- Joined: Mon Jul 02, 2012 1:40 pm
- Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.
Re: Phonon spectrum DDB error
Prof thanks alot. I will edit my input and re-run the file.
M. K. Bamgbose (PhD),
Condensed Matter Physics.
Condensed Matter Physics.
-
- Posts: 87
- Joined: Mon Jul 02, 2012 1:40 pm
- Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.
Re: Phonon spectrum DDB error
prof Josef and others,
Please help, i dont know how to edit the input file of band2eps. This is my frequency file,
-0.157111E-01 -0.157111E-01 -0.157111E-01 -0.836286E-07 -0.472495E-07 -0.253775E-07 0.342045E-02 0.342053E-02 0.342061E-02 0.556215E-02 0.556215E-02 0.556216E-02 0.146676E-01 0.146676E-01 0.146676E-01 0.185817E-01 0.185818E-01 0.185818E-01 0.215100E-01 0.215100E-01 0.304675E-01
-0.156244E-01 -0.157188E-01 -0.156244E-01 -0.419487E-03 0.982914E-03 -0.419501E-03 0.358787E-02 0.337438E-02 0.337446E-02 0.544018E-02 0.562115E-02 0.544020E-02 0.147010E-01 0.146181E-01 0.147010E-01 0.184305E-01 0.185660E-01 0.185660E-01 0.216974E-01 0.215125E-01 0.304420E-01
-0.153784E-01 -0.157430E-01 -0.153784E-01 -0.101300E-02 0.188626E-02 -0.101303E-02 0.376432E-02 0.321201E-02 0.321209E-02 0.512510E-02 0.578152E-02 0.512511E-02 0.147824E-01 0.144780E-01 0.147824E-01 0.179784E-01 0.185212E-01 0.185212E-01 0.221610E-01 0.215155E-01 0.303656E-01
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-0.118133E-01 -0.118134E-01 -0.132446E-01 0.127260E-01 0.353492E-02 0.160051E-01 -0.655580E-02 0.353499E-02 -0.204885E-02 -0.229536E-02 -0.263672E-02 -0.229521E-02 0.399190E-02 0.127260E-01 -0.655580E-02 0.159672E-01 0.159672E-01 0.203998E-01 0.247315E-01 0.247315E-01 0.280910E-01
-0.112436E-01 -0.112436E-01 -0.123269E-01 0.115935E-01 0.362720E-02 0.163139E-01 -0.656012E-02 0.362726E-02 -0.236427E-02 -0.279665E-02 -0.399666E-02 -0.279650E-02 0.406490E-02 0.115935E-01 -0.656013E-02 0.163283E-01 0.163283E-01 0.210198E-01 0.251964E-01 0.251965E-01 0.273997E-01
-0.106941E-01 -0.106942E-01 -0.114156E-01 0.106227E-01 0.367910E-02 0.165124E-01 -0.644387E-02 0.367915E-02 -0.236021E-02 -0.281090E-02 -0.496050E-02 -0.281078E-02 0.399009E-02 0.106227E-01 -0.644388E-02 0.165438E-01 0.165438E-01 0.216803E-01 0.255662E-01 0.255662E-01 0.267068E-01
-0.103493E-01 -0.103493E-01 -0.106233E-01 0.992567E-02 0.369150E-02 0.166224E-01 -0.634846E-02 0.369155E-02 -0.209049E-02 -0.230978E-02 -0.585850E-02 -0.230966E-02 0.380452E-02 0.992563E-02 -0.634846E-02 0.166351E-01 0.166351E-01 0.222652E-01 0.258127E-01 0.258127E-01 0.261380E-01
-0.102515E-01 -0.102515E-01 -0.102515E-01 0.965413E-02 0.368673E-02 0.166578E-01 -0.630400E-02 0.368682E-02 -0.187636E-02 -0.187637E-02 -0.630401E-02 -0.187616E-02 0.368675E-02 0.965409E-02 -0.630401E-02 0.166578E-01 0.166578E-01 0.225191E-01 0.259008E-01 0.259008E-01 0.259008E-01
-0.104367E-01 -0.102445E-01 -0.104577E-01 0.994573E-02 0.374727E-02 0.166243E-01 -0.644384E-02 0.374931E-02 -0.227854E-02 -0.165648E-02 -0.613007E-02 -0.238896E-02 0.366053E-02 0.972616E-02 -0.610418E-02 0.166523E-01 0.166436E-01 0.223439E-01 0.258938E-01 0.258158E-01 0.260374E-01
-0.108914E-01 -0.102573E-01 -0.110095E-01 0.106823E-01 0.383605E-02 0.165174E-01 -0.687932E-02 0.395512E-02 -0.302707E-02 -0.728429E-03 -0.559267E-02 -0.298645E-02 0.359385E-02 0.992318E-02 -0.583742E-02 0.166243E-01 0.165986E-01 0.218965E-01 0.258788E-01 0.255721E-01 0.263817E-01
-0.115174E-01 -0.103610E-01 -0.117385E-01 0.116560E-01 0.385570E-02 0.163201E-01 -0.755623E-02 0.434305E-02 -0.373030E-02 0.162547E-02 -0.463942E-02 -0.298530E-02 0.351652E-02 0.102206E-01 -0.591355E-02 0.165491E-01 0.165178E-01 0.213155E-01 0.258671E-01 0.251973E-01 0.268223E-01
-0.122894E-01 -0.106060E-01 -0.124496E-01 0.127481E-01 0.380885E-02 0.160178E-01 -0.827322E-02 0.493839E-02 -0.425437E-02 0.240493E-02 -0.309009E-02 -0.246337E-02 0.346426E-02 0.106143E-01 -0.621789E-02 0.164049E-01 0.163942E-01 0.207022E-01 0.258650E-01 0.247179E-01 0.272798E-01
-0.131457E-01 -0.109956E-01 -0.129890E-01 0.138909E-01 0.374681E-02 0.156042E-01 -0.878204E-02 0.570283E-02 -0.441941E-02 0.280773E-02 0.159285E-02 -0.113375E-02 0.353493E-02 0.110902E-01 -0.660307E-02 0.161748E-01 0.162068E-01 0.201076E-01 0.258753E-01 0.241467E-01 0.277051E-01
-0.139969E-01 -0.115007E-01 -0.132852E-01 0.150285E-01 0.371439E-02 0.150754E-01 -0.895501E-02 0.653350E-02 -0.391802E-02 0.294473E-02 0.287984E-02 0.219184E-02 0.432896E-02 0.116202E-01 -0.705830E-02 0.158433E-01 0.159177E-01 0.195490E-01 0.259045E-01 0.234875E-01 0.280698E-01
-0.147996E-01 -0.120699E-01 -0.133588E-01 0.161061E-01 0.372673E-02 0.144547E-01 -0.883964E-02 0.733102E-02 -0.220874E-02 0.291757E-02 0.290611E-02 0.332797E-02 0.537376E-02 0.121742E-01 -0.752874E-02 0.154099E-01 0.155009E-01 0.190358E-01 0.259612E-01 0.227536E-01 0.283608E-01
-0.155235E-01 -0.126172E-01 -0.132985E-01 0.170689E-01 0.379935E-02 0.138439E-01 -0.855280E-02 0.802088E-02 0.271994E-02 0.282266E-02 0.281542E-02 0.402160E-02 0.612031E-02 0.126974E-01 -0.788523E-02 0.149253E-01 0.149955E-01 0.185936E-01 0.260397E-01 0.219915E-01 0.285737E-01
-0.160625E-01 -0.130223E-01 -0.132108E-01 0.178301E-01 0.363495E-02 0.134060E-01 -0.824785E-02 0.852015E-02 0.421010E-02 0.273677E-02 0.273444E-02 0.438812E-02 0.658315E-02 0.130891E-01 -0.806626E-02 0.145174E-01 0.145429E-01 0.182770E-01 0.261115E-01 0.213190E-01 0.287047E-01
-0.162658E-01 -0.131727E-01 -0.131727E-01 0.181588E-01 0.370158E-02 0.132527E-01 -0.811420E-02 0.871041E-02 0.449917E-02 0.270385E-02 0.270375E-02 0.449919E-02 0.674496E-02 0.132362E-01 -0.811422E-02 0.143537E-01 0.143537E-01 0.181588E-01 0.261408E-01 0.210127E-01 0.287491E-01
and band2eps file is
#Input file for 'band2eps.' This data layout must be used, line-by-line.
#number of atoms in a cell :
2
#minimum value, maximum value and number of tics of the vertical axe :
-0.157111E-01 0.267068E-01 10
#Units : 1 for cm-1, 2 for THz :
1
#Number of lines :
5
#Description of the points in q space :
gamma X M gamma R X
#Number of q points for each line :
10 10 10 10 10
#Scale factor for each line :
1.06066017 0.35355339 1.0 0.86602540 0.86602540 0.5 0.70710678
#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0
#green
0 0
#blue
0 0
Please help, i dont know how to edit the input file of band2eps. This is my frequency file,
-0.157111E-01 -0.157111E-01 -0.157111E-01 -0.836286E-07 -0.472495E-07 -0.253775E-07 0.342045E-02 0.342053E-02 0.342061E-02 0.556215E-02 0.556215E-02 0.556216E-02 0.146676E-01 0.146676E-01 0.146676E-01 0.185817E-01 0.185818E-01 0.185818E-01 0.215100E-01 0.215100E-01 0.304675E-01
-0.156244E-01 -0.157188E-01 -0.156244E-01 -0.419487E-03 0.982914E-03 -0.419501E-03 0.358787E-02 0.337438E-02 0.337446E-02 0.544018E-02 0.562115E-02 0.544020E-02 0.147010E-01 0.146181E-01 0.147010E-01 0.184305E-01 0.185660E-01 0.185660E-01 0.216974E-01 0.215125E-01 0.304420E-01
-0.153784E-01 -0.157430E-01 -0.153784E-01 -0.101300E-02 0.188626E-02 -0.101303E-02 0.376432E-02 0.321201E-02 0.321209E-02 0.512510E-02 0.578152E-02 0.512511E-02 0.147824E-01 0.144780E-01 0.147824E-01 0.179784E-01 0.185212E-01 0.185212E-01 0.221610E-01 0.215155E-01 0.303656E-01
-0.150127E-01 -0.157856E-01 -0.150127E-01 -0.196812E-02 0.258740E-02 -0.196816E-02 0.415740E-02 0.292293E-02 0.292301E-02 0.477620E-02 0.600155E-02 0.477621E-02 0.148676E-01 0.142715E-01 0.148676E-01 0.173878E-01 0.184551E-01 0.184551E-01 0.227563E-01 0.215081E-01 0.302388E-01
-0.145844E-01 -0.158479E-01 -0.145845E-01 -0.326660E-02 0.300954E-02 -0.326664E-02 0.482002E-02 0.268076E-02 0.268085E-02 0.455488E-02 0.623237E-02 0.455489E-02 0.149109E-01 0.140321E-01 0.149109E-01 0.167257E-01 0.183782E-01 0.183782E-01 0.233991E-01 0.214775E-01 0.300632E-01
-0.141569E-01 -0.159282E-01 -0.141569E-01 -0.459224E-02 0.325326E-02 -0.459228E-02 0.563150E-02 0.259660E-02 0.259669E-02 0.446468E-02 0.643391E-02 0.446468E-02 0.148852E-01 0.137953E-01 0.148852E-01 0.160216E-01 0.183029E-01 0.183029E-01 0.240434E-01 0.214159E-01 0.298432E-01
-0.137843E-01 -0.160199E-01 -0.137843E-01 -0.576796E-02 0.341877E-02 -0.576800E-02 0.647087E-02 0.259875E-02 0.259884E-02 0.444581E-02 0.658338E-02 0.444582E-02 0.147899E-01 0.135901E-01 0.147899E-01 0.152967E-01 0.182401E-01 0.182401E-01 0.246586E-01 0.213248E-01 0.295872E-01
-0.134994E-01 -0.161125E-01 -0.134994E-01 -0.674410E-02 0.354150E-02 -0.674413E-02 0.727428E-02 0.263038E-02 0.263048E-02 0.445758E-02 0.667645E-02 0.445759E-02 0.146491E-01 0.134333E-01 0.146491E-01 0.145802E-01 0.181964E-01 0.181964E-01 0.252175E-01 0.212171E-01 0.293109E-01
-0.133099E-01 -0.161923E-01 -0.133099E-01 -0.748584E-02 0.362966E-02 -0.748587E-02 0.798423E-02 0.266642E-02 0.266652E-02 0.447748E-02 0.672331E-02 0.447750E-02 0.145030E-01 0.133287E-01 0.145030E-01 0.139251E-01 0.181719E-01 0.181719E-01 0.256873E-01 0.211142E-01 0.290426E-01
-0.132055E-01 -0.162466E-01 -0.132055E-01 -0.795375E-02 0.368345E-02 -0.795378E-02 0.850853E-02 0.269365E-02 0.269375E-02 0.449332E-02 0.674106E-02 0.449333E-02 0.143939E-01 0.132709E-01 0.143939E-01 0.134294E-01 0.181614E-01 0.181614E-01 0.260178E-01 0.210398E-01 0.288323E-01
-0.131727E-01 -0.162658E-01 -0.131727E-01 -0.811420E-02 0.370158E-02 -0.811422E-02 0.871041E-02 0.270375E-02 0.270385E-02 0.449917E-02 0.674496E-02 0.449919E-02 0.143537E-01 0.132527E-01 0.143537E-01 0.132362E-01 0.181588E-01 0.181588E-01 0.261408E-01 0.210127E-01 0.287491E-01
-0.156605E-01 -0.156039E-01 -0.155391E-01 0.147333E-01 0.347039E-02 0.146693E-01 0.105782E-02 0.349153E-02 0.333612E-02 0.531453E-02 0.556680E-02 0.543323E-02 -0.592356E-03 0.146322E-01 0.686267E-03 0.182704E-01 0.185496E-01 0.185378E-01 0.217786E-01 0.216104E-01 0.304164E-01
-0.155402E-01 -0.152792E-01 -0.150650E-01 0.148878E-01 0.358107E-02 0.146372E-01 0.191539E-02 0.325280E-02 0.312885E-02 0.458480E-02 0.557184E-02 0.517799E-02 -0.139563E-02 0.145402E-01 0.124057E-02 0.175286E-01 0.184538E-01 0.183395E-01 0.223772E-01 0.218773E-01 0.302622E-01
-0.154086E-01 -0.147433E-01 -0.143940E-01 0.150708E-01 0.362593E-02 0.145428E-01 0.136286E-02 0.292714E-02 0.293637E-02 0.309961E-02 0.561154E-02 0.526150E-02 -0.250210E-02 0.144433E-01 0.152414E-02 0.165669E-01 0.183046E-01 0.180631E-01 0.230628E-01 0.222483E-01 0.300050E-01
-0.152805E-01 -0.140589E-01 -0.136460E-01 0.152908E-01 0.350016E-02 0.144679E-01 -0.308631E-02 0.303294E-02 0.285624E-02 -0.298531E-02 0.577583E-02 0.583691E-02 -0.378633E-02 0.144275E-01 0.124584E-02 0.154645E-01 0.181312E-01 0.177399E-01 0.237315E-01 0.226835E-01 0.296512E-01
-0.151156E-01 -0.133904E-01 -0.129153E-01 0.155904E-01 0.335574E-02 0.145390E-01 -0.489057E-02 0.309429E-02 0.287092E-02 -0.620152E-02 0.605309E-02 0.653815E-02 -0.502328E-02 0.145439E-01 -0.152334E-02 0.142649E-01 0.179701E-01 0.173920E-01 0.243423E-01 0.231707E-01 0.292159E-01
-0.148970E-01 -0.129682E-01 -0.122615E-01 0.159522E-01 0.331018E-02 0.147665E-01 -0.614249E-02 0.314912E-02 0.294639E-02 -0.884262E-02 0.637881E-02 0.714599E-02 -0.603084E-02 0.147473E-01 -0.314942E-02 0.130188E-01 0.178317E-01 0.170489E-01 0.248750E-01 0.237100E-01 0.287194E-01
-0.146951E-01 -0.129236E-01 -0.116983E-01 0.162791E-01 0.330732E-02 0.150327E-01 -0.701196E-02 0.321287E-02 0.305238E-02 -0.109934E-01 0.675443E-02 0.760520E-02 -0.677345E-02 0.149571E-01 -0.465579E-02 0.117858E-01 0.176803E-01 0.167591E-01 0.253147E-01 0.242985E-01 0.281811E-01
-0.146198E-01 -0.131557E-01 -0.111786E-01 0.163847E-01 0.331136E-02 0.152212E-01 -0.760423E-02 0.326957E-02 0.315711E-02 -0.125105E-01 0.721622E-02 0.792174E-02 -0.732406E-02 0.151320E-01 -0.615336E-02 0.106311E-01 0.174783E-01 0.166595E-01 0.256455E-01 0.249210E-01 0.276158E-01
-0.147062E-01 -0.134306E-01 -0.106515E-01 0.162867E-01 0.331540E-02 0.153035E-01 -0.796446E-02 0.330534E-02 0.323207E-02 -0.133220E-01 0.776610E-02 0.810918E-02 -0.769826E-02 0.152645E-01 -0.746513E-02 0.963745E-02 0.172632E-01 0.167313E-01 0.258520E-01 0.255365E-01 0.270488E-01
-0.147876E-01 -0.135480E-01 -0.103329E-01 0.162432E-01 0.331713E-02 0.153213E-01 -0.808763E-02 0.331709E-02 0.325897E-02 -0.135480E-01 0.817178E-02 0.817176E-02 -0.783519E-02 0.153212E-01 -0.808764E-02 0.908055E-02 0.171625E-01 0.167576E-01 0.259223E-01 0.259223E-01 0.266822E-01
-0.147062E-01 -0.134306E-01 -0.106515E-01 0.162867E-01 0.331540E-02 0.153035E-01 -0.796446E-02 0.330534E-02 0.323207E-02 -0.133220E-01 0.810918E-02 0.776610E-02 -0.769826E-02 0.152645E-01 -0.746513E-02 0.963745E-02 0.172632E-01 0.167313E-01 0.258520E-01 0.255365E-01 0.270488E-01
-0.146198E-01 -0.131557E-01 -0.111786E-01 0.163847E-01 0.331136E-02 0.152212E-01 -0.760423E-02 0.326957E-02 0.315711E-02 -0.125105E-01 0.792174E-02 0.721622E-02 -0.732406E-02 0.151320E-01 -0.615336E-02 0.106311E-01 0.174783E-01 0.166595E-01 0.256455E-01 0.249210E-01 0.276158E-01
-0.146951E-01 -0.129236E-01 -0.116983E-01 0.162791E-01 0.330732E-02 0.150327E-01 -0.701196E-02 0.321287E-02 0.305238E-02 -0.109934E-01 0.760520E-02 0.675443E-02 -0.677345E-02 0.149571E-01 -0.465579E-02 0.117858E-01 0.176803E-01 0.167591E-01 0.253147E-01 0.242985E-01 0.281811E-01
-0.148970E-01 -0.129682E-01 -0.122615E-01 0.159522E-01 0.331018E-02 0.147665E-01 -0.614249E-02 0.314912E-02 0.294639E-02 -0.884262E-02 0.714599E-02 0.637881E-02 -0.603084E-02 0.147473E-01 -0.314942E-02 0.130188E-01 0.178317E-01 0.170489E-01 0.248750E-01 0.237100E-01 0.287194E-01
-0.151156E-01 -0.133904E-01 -0.129153E-01 0.155904E-01 0.335574E-02 0.145390E-01 -0.489057E-02 0.309429E-02 0.287092E-02 -0.620152E-02 0.653815E-02 0.605309E-02 -0.502328E-02 0.145439E-01 -0.152334E-02 0.142649E-01 0.179701E-01 0.173920E-01 0.243423E-01 0.231707E-01 0.292159E-01
-0.152805E-01 -0.140589E-01 -0.136460E-01 0.152908E-01 0.350016E-02 0.144679E-01 -0.308631E-02 0.303294E-02 0.285624E-02 -0.298531E-02 0.583691E-02 0.577583E-02 -0.378633E-02 0.144275E-01 0.124584E-02 0.154645E-01 0.181312E-01 0.177399E-01 0.237315E-01 0.226835E-01 0.296512E-01
-0.154086E-01 -0.147433E-01 -0.143940E-01 0.150708E-01 0.362593E-02 0.145428E-01 0.136286E-02 0.292714E-02 0.293637E-02 0.309961E-02 0.526150E-02 0.561154E-02 -0.250210E-02 0.144433E-01 0.152414E-02 0.165669E-01 0.183046E-01 0.180631E-01 0.230628E-01 0.222483E-01 0.300050E-01
-0.155402E-01 -0.152792E-01 -0.150650E-01 0.148878E-01 0.358107E-02 0.146372E-01 0.191539E-02 0.325280E-02 0.312885E-02 0.458480E-02 0.517799E-02 0.557184E-02 -0.139563E-02 0.145402E-01 0.124057E-02 0.175286E-01 0.184538E-01 0.183395E-01 0.223772E-01 0.218773E-01 0.302622E-01
-0.156605E-01 -0.156039E-01 -0.155391E-01 0.147333E-01 0.347039E-02 0.146693E-01 0.105782E-02 0.349153E-02 0.333612E-02 0.531453E-02 0.543323E-02 0.556680E-02 -0.592356E-03 0.146322E-01 0.686267E-03 0.182704E-01 0.185496E-01 0.185378E-01 0.217786E-01 0.216104E-01 0.304164E-01
-0.157111E-01 -0.157111E-01 -0.157111E-01 0.146676E-01 0.342045E-02 0.146676E-01 -0.472495E-07 0.342053E-02 0.342061E-02 0.556215E-02 0.556215E-02 0.556216E-02 -0.253775E-07 0.146676E-01 -0.836286E-07 0.185817E-01 0.185818E-01 0.185818E-01 0.215100E-01 0.215100E-01 0.304675E-01
-0.155190E-01 -0.155190E-01 -0.156027E-01 0.146992E-01 0.342427E-02 0.146488E-01 0.538461E-03 0.342434E-02 0.341227E-02 0.530521E-02 0.551149E-02 0.530522E-02 0.113998E-02 0.146992E-01 0.538528E-03 0.182550E-01 0.182550E-01 0.186518E-01 0.217790E-01 0.217791E-01 0.303907E-01
-0.149701E-01 -0.149701E-01 -0.153403E-01 0.147191E-01 0.337784E-02 0.146408E-01 0.656433E-03 0.337790E-02 0.306934E-02 0.455472E-02 0.532078E-02 0.455474E-02 0.212714E-02 0.147191E-01 0.656611E-03 0.174747E-01 0.174747E-01 0.187775E-01 0.223620E-01 0.223620E-01 0.301593E-01
-0.141437E-01 -0.141437E-01 -0.150198E-01 0.146924E-01 0.357855E-02 0.147716E-01 -0.182768E-02 0.357862E-02 0.231494E-02 0.286848E-02 0.486252E-02 0.286845E-02 0.302728E-02 0.146924E-01 -0.182760E-02 0.164943E-01 0.164943E-01 0.190100E-01 0.230025E-01 0.230026E-01 0.297831E-01
-0.132067E-01 -0.132067E-01 -0.146234E-01 0.146243E-01 0.338993E-02 0.151182E-01 -0.439527E-02 0.339001E-02 0.136641E-02 0.171873E-02 0.391443E-02 0.171883E-02 0.347077E-02 0.146243E-01 -0.439528E-02 0.156022E-01 0.156022E-01 0.193674E-01 0.236169E-01 0.236169E-01 0.292943E-01
-0.124076E-01 -0.124076E-01 -0.140431E-01 0.138661E-01 0.343110E-02 0.155822E-01 -0.600020E-02 0.343117E-02 -0.126679E-02 -0.118144E-02 0.203154E-02 -0.118122E-02 0.378808E-02 0.138661E-01 -0.600021E-02 0.155664E-01 0.155664E-01 0.198418E-01 0.241965E-01 0.241965E-01 0.287263E-01
-0.118133E-01 -0.118134E-01 -0.132446E-01 0.127260E-01 0.353492E-02 0.160051E-01 -0.655580E-02 0.353499E-02 -0.204885E-02 -0.229536E-02 -0.263672E-02 -0.229521E-02 0.399190E-02 0.127260E-01 -0.655580E-02 0.159672E-01 0.159672E-01 0.203998E-01 0.247315E-01 0.247315E-01 0.280910E-01
-0.112436E-01 -0.112436E-01 -0.123269E-01 0.115935E-01 0.362720E-02 0.163139E-01 -0.656012E-02 0.362726E-02 -0.236427E-02 -0.279665E-02 -0.399666E-02 -0.279650E-02 0.406490E-02 0.115935E-01 -0.656013E-02 0.163283E-01 0.163283E-01 0.210198E-01 0.251964E-01 0.251965E-01 0.273997E-01
-0.106941E-01 -0.106942E-01 -0.114156E-01 0.106227E-01 0.367910E-02 0.165124E-01 -0.644387E-02 0.367915E-02 -0.236021E-02 -0.281090E-02 -0.496050E-02 -0.281078E-02 0.399009E-02 0.106227E-01 -0.644388E-02 0.165438E-01 0.165438E-01 0.216803E-01 0.255662E-01 0.255662E-01 0.267068E-01
-0.103493E-01 -0.103493E-01 -0.106233E-01 0.992567E-02 0.369150E-02 0.166224E-01 -0.634846E-02 0.369155E-02 -0.209049E-02 -0.230978E-02 -0.585850E-02 -0.230966E-02 0.380452E-02 0.992563E-02 -0.634846E-02 0.166351E-01 0.166351E-01 0.222652E-01 0.258127E-01 0.258127E-01 0.261380E-01
-0.102515E-01 -0.102515E-01 -0.102515E-01 0.965413E-02 0.368673E-02 0.166578E-01 -0.630400E-02 0.368682E-02 -0.187636E-02 -0.187637E-02 -0.630401E-02 -0.187616E-02 0.368675E-02 0.965409E-02 -0.630401E-02 0.166578E-01 0.166578E-01 0.225191E-01 0.259008E-01 0.259008E-01 0.259008E-01
-0.104367E-01 -0.102445E-01 -0.104577E-01 0.994573E-02 0.374727E-02 0.166243E-01 -0.644384E-02 0.374931E-02 -0.227854E-02 -0.165648E-02 -0.613007E-02 -0.238896E-02 0.366053E-02 0.972616E-02 -0.610418E-02 0.166523E-01 0.166436E-01 0.223439E-01 0.258938E-01 0.258158E-01 0.260374E-01
-0.108914E-01 -0.102573E-01 -0.110095E-01 0.106823E-01 0.383605E-02 0.165174E-01 -0.687932E-02 0.395512E-02 -0.302707E-02 -0.728429E-03 -0.559267E-02 -0.298645E-02 0.359385E-02 0.992318E-02 -0.583742E-02 0.166243E-01 0.165986E-01 0.218965E-01 0.258788E-01 0.255721E-01 0.263817E-01
-0.115174E-01 -0.103610E-01 -0.117385E-01 0.116560E-01 0.385570E-02 0.163201E-01 -0.755623E-02 0.434305E-02 -0.373030E-02 0.162547E-02 -0.463942E-02 -0.298530E-02 0.351652E-02 0.102206E-01 -0.591355E-02 0.165491E-01 0.165178E-01 0.213155E-01 0.258671E-01 0.251973E-01 0.268223E-01
-0.122894E-01 -0.106060E-01 -0.124496E-01 0.127481E-01 0.380885E-02 0.160178E-01 -0.827322E-02 0.493839E-02 -0.425437E-02 0.240493E-02 -0.309009E-02 -0.246337E-02 0.346426E-02 0.106143E-01 -0.621789E-02 0.164049E-01 0.163942E-01 0.207022E-01 0.258650E-01 0.247179E-01 0.272798E-01
-0.131457E-01 -0.109956E-01 -0.129890E-01 0.138909E-01 0.374681E-02 0.156042E-01 -0.878204E-02 0.570283E-02 -0.441941E-02 0.280773E-02 0.159285E-02 -0.113375E-02 0.353493E-02 0.110902E-01 -0.660307E-02 0.161748E-01 0.162068E-01 0.201076E-01 0.258753E-01 0.241467E-01 0.277051E-01
-0.139969E-01 -0.115007E-01 -0.132852E-01 0.150285E-01 0.371439E-02 0.150754E-01 -0.895501E-02 0.653350E-02 -0.391802E-02 0.294473E-02 0.287984E-02 0.219184E-02 0.432896E-02 0.116202E-01 -0.705830E-02 0.158433E-01 0.159177E-01 0.195490E-01 0.259045E-01 0.234875E-01 0.280698E-01
-0.147996E-01 -0.120699E-01 -0.133588E-01 0.161061E-01 0.372673E-02 0.144547E-01 -0.883964E-02 0.733102E-02 -0.220874E-02 0.291757E-02 0.290611E-02 0.332797E-02 0.537376E-02 0.121742E-01 -0.752874E-02 0.154099E-01 0.155009E-01 0.190358E-01 0.259612E-01 0.227536E-01 0.283608E-01
-0.155235E-01 -0.126172E-01 -0.132985E-01 0.170689E-01 0.379935E-02 0.138439E-01 -0.855280E-02 0.802088E-02 0.271994E-02 0.282266E-02 0.281542E-02 0.402160E-02 0.612031E-02 0.126974E-01 -0.788523E-02 0.149253E-01 0.149955E-01 0.185936E-01 0.260397E-01 0.219915E-01 0.285737E-01
-0.160625E-01 -0.130223E-01 -0.132108E-01 0.178301E-01 0.363495E-02 0.134060E-01 -0.824785E-02 0.852015E-02 0.421010E-02 0.273677E-02 0.273444E-02 0.438812E-02 0.658315E-02 0.130891E-01 -0.806626E-02 0.145174E-01 0.145429E-01 0.182770E-01 0.261115E-01 0.213190E-01 0.287047E-01
-0.162658E-01 -0.131727E-01 -0.131727E-01 0.181588E-01 0.370158E-02 0.132527E-01 -0.811420E-02 0.871041E-02 0.449917E-02 0.270385E-02 0.270375E-02 0.449919E-02 0.674496E-02 0.132362E-01 -0.811422E-02 0.143537E-01 0.143537E-01 0.181588E-01 0.261408E-01 0.210127E-01 0.287491E-01
and band2eps file is
#Input file for 'band2eps.' This data layout must be used, line-by-line.
#number of atoms in a cell :
2
#minimum value, maximum value and number of tics of the vertical axe :
-0.157111E-01 0.267068E-01 10
#Units : 1 for cm-1, 2 for THz :
1
#Number of lines :
5
#Description of the points in q space :
gamma X M gamma R X
#Number of q points for each line :
10 10 10 10 10
#Scale factor for each line :
1.06066017 0.35355339 1.0 0.86602540 0.86602540 0.5 0.70710678
#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0
#green
0 0
#blue
0 0
M. K. Bamgbose (PhD),
Condensed Matter Physics.
Condensed Matter Physics.