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Phonon spectrum DDB error

Posted: Tue Jul 24, 2012 12:04 am
by BAMGBOSE, M. K.
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

Re: Phonon spectrum DDB error

Posted: Thu Aug 02, 2012 2:43 pm
by jzwanzig
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).

Re: Phonon spectrum DDB error

Posted: Fri Aug 03, 2012 10:03 am
by BAMGBOSE, M. K.
Prof thanks alot. I will edit my input and re-run the file.

Re: Phonon spectrum DDB error

Posted: Sat Aug 04, 2012 8:55 am
by BAMGBOSE, M. K.
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
-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
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-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
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-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
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-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
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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