[Pw_forum] prob with cp-wf

Somesh Kumar Bhattacharya somesh.kb at gmail.com
Tue Sep 21 13:57:15 CEST 2010


Dear All,

I am trying to calculate the wannier function with CP code using QE-4.2.1

My system has 64 H2O molecules and an excess electron.

The input file is :


&SYSTEM
    ibrav=  0,
    celldm(1) = 1.0,
    nat=  192,
    ntyp= 2,
    nspin = 1,
    ecutwfc =80.0,
    ecfixed = 68.0,
    q2sigma = 8.0,
    nbnd=513,
    tot_charge = -1,
/

&ELECTRONS
  emass = 200.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_eps = 5.d-8,
  ortho_max = 28,
  electron_dynamics = 'damp'
/

&IONS
  ion_dynamics = 'none'
   ion_radius(1) = 0.8d0,
   ion_radius(2) = 0.8d0,
/
&WANNIER
  adapt  = .true.,
  nsteps = 100,
/

ATOMIC_SPECIES
O  15.9990  O.blyp-mt.UPF
H   1.0008  H.blyp-vbc.UPF

ATOMIC_POSITIONS (angstrom)
  O      0.10050E+02   0.76609E+01   0.53241E+01  1  1  1  1
  O      0.14681E+02   0.43002E+01   0.26406E+01  1  1  1  1
  O      0.16186E+02   0.10293E+02   0.10190E+02  1  1  1  1
  O      0.76912E+01   0.12696E+02   0.58596E+01  1  1  1  1
  O      0.10611E+02   0.11355E+02   0.23346E+01  1  1  1  1
  O      0.72755E+01   0.49979E+01   0.60073E+01  1  1  1  1
  O      0.60692E+01   0.11413E+02   0.76575E+01  1  1  1  1
  O      0.58212E+01   0.35473E+01   0.26764E+01  1  1  1  1
  O      0.16143E+02   0.52818E+01   0.10493E+02  1  1  1  1
  O      0.11928E+02   0.40990E+01   0.62768E+01  1  1  1  1
  O      0.59251E+01   0.11427E+02   0.10525E+02  1  1  1  1
  O      0.62330E+01   0.15141E+01   0.10873E+02  1  1  1  1
  O      0.13516E+02   0.39298E+01   0.10963E+02  1  1  1  1
  O      0.75307E+01   0.10319E+02  -0.21023E+00  1  1  1  1
  O      0.61103E+01   0.26737E+01   0.53330E+01  1  1  1  1
  O      0.39421E+01   0.54188E+01   0.23858E+01  1  1  1  1
  O      0.98251E+01   0.13416E+02   0.72376E+01  1  1  1  1
  O      0.11775E+02   0.13821E+02   0.27902E+01  1  1  1  1
  O      0.40894E+01   0.68185E+01  -0.50521E+00  1  1  1  1
  O      0.70352E+01   0.77315E+01  -0.67776E+00  1  1  1  1
  O      0.13032E+02   0.11912E+02   0.54367E+01  1  1  1  1
  O      0.79946E+01   0.83715E+01   0.37856E+01  1  1  1  1
  O      0.94996E+01   0.31317E+01   0.88059E+01  1  1  1  1
  O      0.10342E+02   0.30701E+01   0.11860E+01  1  1  1  1
  O      0.13662E+02   0.13606E+02   0.11005E+02  1  1  1  1
  O      0.38246E+01   0.74449E+01   0.39497E+01  1  1  1  1
  O      0.16573E+02   0.12982E+02   0.70078E+01  1  1  1  1
  O      0.14325E+02   0.16642E+01   0.27419E+01  1  1  1  1
  O      0.12619E+02   0.44514E+01   0.74222E+00  1  1  1  1
  O      0.12217E+02   0.78936E+01   0.38662E+01  1  1  1  1
  O      0.38544E+01   0.10165E+02   0.33184E+01  1  1  1  1
  O      0.55168E+01   0.13913E+02   0.98810E+00  1  1  1  1
  O      0.14958E+02   0.10728E+02   0.14855E+01  1  1  1  1
  O      0.14063E+02   0.82235E+01   0.75328E+01  1  1  1  1
  O      0.96928E+01   0.50255E+01   0.49634E+01  1  1  1  1
  O      0.11058E+02   0.12569E+02   0.10845E+02  1  1  1  1
  O      0.10019E+02   0.84837E+01   0.80330E+01  1  1  1  1
  O      0.15473E+02   0.12464E+02   0.46456E+01  1  1  1  1
  O      0.49611E+01   0.35401E+01   0.93536E+01  1  1  1  1
  O      0.10158E+02   0.10677E+02  -0.16527E+00  1  1  1  1
  O      0.73662E+01   0.46998E+01   0.86410E+01  1  1  1  1
  O      0.15119E+02   0.89701E+01  -0.56502E+00  1  1  1  1
  O      0.11612E+02   0.14173E+02   0.54365E+01  1  1  1  1
  O      0.12117E+02   0.74237E+01   0.93207E+01  1  1  1  1
  O      0.11520E+02   0.69213E+01   0.13692E+01  1  1  1  1
  O      0.11904E+02   0.46856E+01   0.89255E+01  1  1  1  1
  O      0.12867E+02   0.10408E+02   0.32626E+01  1  1  1  1
  O      0.15391E+02   0.13102E+02   0.54147E+00  1  1  1  1
  O      0.81972E+01   0.11085E+02   0.35952E+01  1  1  1  1
  O      0.13291E+02   0.10721E+02   0.76854E+01  1  1  1  1
  O      0.92727E+01   0.20574E+01   0.11342E+02  1  1  1  1
  O      0.61288E+01   0.11462E+02   0.18765E+01  1  1  1  1
  O      0.12226E+02   0.85331E+01  -0.69902E+00  1  1  1  1
  O      0.86513E+01   0.70391E+01   0.15026E+01  1  1  1  1
  O      0.57127E+01   0.86340E+01   0.78603E+01  1  1  1  1
  O      0.84309E+01   0.44819E+01   0.24723E+01  1  1  1  1
  O      0.14508E+02   0.43435E+01   0.54487E+01  1  1  1  1
  O      0.14382E+02   0.70165E+01   0.51478E+01  1  1  1  1
  O      0.60352E+01   0.73393E+01   0.53135E+01  1  1  1  1
  O      0.38800E+01   0.28723E+01   0.69386E+01  1  1  1  1
  O      0.76488E+01   0.73864E+01   0.91298E+01  1  1  1  1
  O      0.10756E+02   0.11160E+02   0.84779E+01  1  1  1  1
  O      0.16357E+02   0.79793E+01   0.87477E+01  1  1  1  1
  O      0.14930E+02   0.12304E+02   0.90595E+01  1  1  1  1
  H      0.92869E+01   0.80362E+01   0.47862E+01  1  1  1  1
  H      0.11409E+02   0.78848E+01   0.44717E+01  1  1  1  1
  H      0.99546E+01   0.66663E+01   0.52326E+01  1  1  1  1
  H      0.10054E+02   0.82394E+01   0.70652E+01  1  1  1  1
  H      0.15576E+02   0.48351E+01   0.24255E+01  1  1  1  1
  H      0.13314E+02   0.43563E+01   0.14654E+01  1  1  1  1
  H      0.14527E+02   0.44368E+01   0.36066E+01  1  1  1  1
  H      0.14541E+02   0.26524E+01   0.27434E+01  1  1  1  1
  H      0.15402E+02   0.96043E+01   0.11348E+02  1  1  1  1
  H      0.50370E+01   0.10996E+02   0.10569E+02  1  1  1  1
  H      0.16268E+02   0.94998E+01   0.95968E+01  1  1  1  1
  H      0.15699E+02   0.11052E+02   0.97368E+01  1  1  1  1
  H      0.85189E+01   0.12976E+02   0.63556E+01  1  1  1  1
  H      0.79306E+01   0.12146E+02   0.50636E+01  1  1  1  1
  H      0.67294E+01   0.11848E+02   0.70324E+01  1  1  1  1
  H      0.67894E+01   0.14390E+02   0.55014E+01  1  1  1  1
  H      0.11426E+02   0.12910E+02   0.25605E+01  1  1  1  1
  H      0.10357E+02   0.10938E+02   0.78748E+00  1  1  1  1
  H      0.11369E+02   0.10824E+02   0.27242E+01  1  1  1  1
  H      0.97614E+01   0.11271E+02   0.28637E+01  1  1  1  1
  H      0.88101E+01   0.49465E+01   0.54490E+01  1  1  1  1
  H      0.72651E+01   0.49616E+01   0.70094E+01  1  1  1  1
  H      0.67752E+01   0.58133E+01   0.56959E+01  1  1  1  1
  H      0.66659E+01   0.34677E+01   0.55799E+01  1  1  1  1
  H      0.62833E+01   0.11559E+02   0.86118E+01  1  1  1  1
  H      0.45358E+01   0.12282E+02   0.72811E+01  1  1  1  1
  H      0.58247E+01   0.96207E+01   0.77476E+01  1  1  1  1
  H      0.74973E+01   0.41139E+01   0.25379E+01  1  1  1  1
  H      0.51133E+01   0.42967E+01   0.25845E+01  1  1  1  1
  H      0.57914E+01   0.31861E+01   0.36022E+01  1  1  1  1
  H      0.54639E+01   0.21426E+01   0.15556E+01  1  1  1  1
  H      0.16520E+02   0.60752E+01   0.11283E+02  1  1  1  1
  H      0.15251E+02   0.48439E+01   0.10646E+02  1  1  1  1
  H      0.39571E+01   0.44434E+01   0.10134E+02  1  1  1  1
  H      0.16401E+02   0.71265E+01   0.92266E+01  1  1  1  1
  H      0.11150E+02   0.45127E+01   0.58040E+01  1  1  1  1
  H      0.11934E+02   0.43354E+01   0.72499E+01  1  1  1  1
  H      0.13599E+02   0.41417E+01   0.57977E+01  1  1  1  1
  H      0.11698E+02   0.25024E+01   0.57457E+01  1  1  1  1
  H      0.65437E+01   0.10979E+02   0.11180E+02  1  1  1  1
  H      0.62370E+01   0.13118E+02   0.10708E+02  1  1  1  1
  H      0.72059E+01   0.16370E+01   0.11002E+02  1  1  1  1
  H      0.58739E+01   0.14096E+02   0.85167E-01  1  1  1  1
  H      0.53187E+01   0.27474E+01   0.98564E+01  1  1  1  1
  H      0.13229E+02   0.41775E+01  -0.77408E+00  1  1  1  1
  H      0.13551E+02   0.29344E+01   0.10952E+02  1  1  1  1
  H      0.12529E+02   0.43453E+01   0.96318E+01  1  1  1  1
  H      0.85426E+01   0.10454E+02  -0.20510E+00  1  1  1  1
  H      0.71455E+01   0.87188E+01  -0.50977E+00  1  1  1  1
  H      0.70889E+01   0.10691E+02   0.60263E+00  1  1  1  1
  H      0.46458E+01   0.28817E+01   0.62852E+01  1  1  1  1
  H      0.40182E+01   0.57681E+01   0.14764E+01  1  1  1  1
  H      0.38960E+01   0.66285E+01   0.32547E+01  1  1  1  1
  H      0.95539E+01   0.23147E+01   0.82241E+01  1  1  1  1
  H      0.10489E+02   0.13665E+02   0.65203E+01  1  1  1  1
  H      0.10141E+02   0.12578E+02   0.76933E+01  1  1  1  1
  H      0.10698E+02   0.23546E+01   0.17885E+01  1  1  1  1
  H      0.12579E+02   0.13178E+01   0.27062E+01  1  1  1  1
  H      0.11514E+02   0.14172E+02   0.44369E+01  1  1  1  1
  H      0.50299E+01   0.71540E+01  -0.53941E+00  1  1  1  1
  H      0.16274E+02   0.77607E+01  -0.50468E+00  1  1  1  1
  H      0.81302E+01   0.72294E+01   0.67181E+00  1  1  1  1
  H      0.72421E+01   0.75867E+01   0.11032E+02  1  1  1  1
  H      0.14554E+02   0.12212E+02   0.49822E+01  1  1  1  1
  H      0.12522E+02   0.12771E+02   0.55111E+01  1  1  1  1
  H      0.12977E+02   0.10989E+02   0.40789E+01  1  1  1  1
  H      0.13069E+02   0.11428E+02   0.63226E+01  1  1  1  1
  H      0.81050E+01   0.10097E+02   0.37381E+01  1  1  1  1
  H      0.81547E+01   0.79005E+01   0.29180E+01  1  1  1  1
  H      0.72104E+01   0.79837E+01   0.42850E+01  1  1  1  1
  H      0.94063E+01   0.26410E+01   0.10552E+02  1  1  1  1
  H      0.10345E+02   0.36559E+01   0.87763E+01  1  1  1  1
  H      0.81383E+01   0.40646E+01   0.87539E+01  1  1  1  1
  H      0.11798E+02   0.38945E+01   0.92349E+00  1  1  1  1
  H      0.96193E+01   0.35809E+01   0.16635E+01  1  1  1  1
  H      0.96635E+01   0.24733E+01  -0.45115E+00  1  1  1  1
  H      0.12738E+02   0.13219E+02   0.11038E+02  1  1  1  1
  H      0.14284E+02   0.13378E+02  -0.81055E+00  1  1  1  1
  H      0.14491E+02   0.12930E+02   0.97192E+01  1  1  1  1
  H      0.38965E+01   0.91982E+01   0.36044E+01  1  1  1  1
  H      0.15856E+02   0.74852E+01   0.43660E+01  1  1  1  1
  H      0.51353E+01   0.73381E+01   0.48137E+01  1  1  1  1
  H      0.16544E+02   0.20901E+01   0.69498E+01  1  1  1  1
  H      0.16223E+02   0.12770E+02   0.60809E+01  1  1  1  1
  H      0.15500E+02   0.12731E+02   0.83546E+01  1  1  1  1
  H      0.15291E+02   0.13196E+02   0.39835E+01  1  1  1  1
  H      0.14840E+02   0.13877E+02   0.18832E+01  1  1  1  1
  H      0.11912E+02   0.60290E+01   0.11531E+01  1  1  1  1
  H      0.11819E+02   0.72121E+01   0.22820E+01  1  1  1  1
  H      0.12480E+02   0.88403E+01   0.36626E+01  1  1  1  1
  H      0.13564E+02   0.72374E+01   0.45975E+01  1  1  1  1
  H      0.15699E+02   0.10526E+02   0.21594E+01  1  1  1  1
  H      0.16399E+02   0.10978E+02   0.39319E+01  1  1  1  1
  H      0.53648E+01   0.11011E+02   0.23101E+01  1  1  1  1
  H      0.34596E+01   0.13170E+02   0.60397E+00  1  1  1  1
  H      0.58772E+01   0.12396E+02   0.15901E+01  1  1  1  1
  H      0.14990E+02   0.10027E+02   0.77363E+00  1  1  1  1
  H      0.13592E+02   0.10568E+02   0.25894E+01  1  1  1  1
  H      0.15281E+02   0.12136E+02   0.86419E+00  1  1  1  1
  H      0.12891E+02   0.77016E+01   0.87494E+01  1  1  1  1
  H      0.13612E+02   0.97653E+01   0.76083E+01  1  1  1  1
  H      0.14111E+02   0.77803E+01   0.66252E+01  1  1  1  1
  H      0.14969E+02   0.81163E+01   0.79451E+01  1  1  1  1
  H      0.94604E+01   0.47722E+01   0.40302E+01  1  1  1  1
  H      0.10437E+02   0.11415E+02   0.11883E+02  1  1  1  1
  H      0.10411E+02   0.13330E+02   0.10986E+02  1  1  1  1
  H      0.10895E+02   0.12106E+02   0.99767E+01  1  1  1  1
  H      0.10795E+02   0.80582E+01   0.85021E+01  1  1  1  1
  H      0.85166E+01   0.77592E+01   0.87930E+01  1  1  1  1
  H      0.10273E+02   0.10294E+02   0.83887E+01  1  1  1  1
  H      0.65202E+01   0.43007E+01   0.89727E+01  1  1  1  1
  H      0.45505E+01   0.32707E+01   0.84554E+01  1  1  1  1
  H      0.11578E+02   0.92806E+01  -0.63868E+00  1  1  1  1
  H      0.76180E+01   0.63999E+01   0.89681E+01  1  1  1  1
  H      0.14153E+02   0.87817E+01  -0.71366E+00  1  1  1  1
  H      0.12173E+02   0.77953E+01   0.10245E+02  1  1  1  1
  H      0.11858E+02   0.56699E+01   0.90758E+01  1  1  1  1
  H      0.11987E+02   0.79213E+01   0.63115E-01  1  1  1  1
  H      0.96337E+01   0.70726E+01   0.13330E+01  1  1  1  1
  H      0.74597E+01   0.11328E+02   0.29631E+01  1  1  1  1
  H      0.11701E+02   0.10960E+02   0.81966E+01  1  1  1  1
  H      0.13916E+02   0.11279E+02   0.82366E+01  1  1  1  1
  H      0.83870E+01   0.53998E+01   0.20864E+01  1  1  1  1
  H      0.64813E+01   0.82363E+01   0.83833E+01  1  1  1  1
  H      0.59144E+01   0.78362E+01   0.61630E+01  1  1  1  1
  H      0.43681E+01   0.80285E+01   0.83954E+01  1  1  1  1
  H      0.14453E+02   0.60275E+01   0.52899E+01  1  1  1  1
  H      0.15223E+02   0.38965E+01   0.59663E+01  1  1  1  1

CELL_PARAMETERS
   24.347851385876538       0.36920984085018538      -0.16930057214376279

  0.37628734578661066        23.766046075564496
3.59168252649787120E-002
 -0.17599055343917119       3.60113432262023428E-002   23.89319163700252


I am trying to calculate the spread of the wannier functions.

However, I am facing a prob with segmentation fault. The code starts  but
stops in the first cp step.

Can anybody provide a solution for this?

regards

Somesh

-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/
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