Dear All,<div><br></div><div>I am trying to calculate the wannier function with CP code using QE-4.2.1</div><div><br></div><div>My system has 64 H2O molecules and an excess electron. </div><div><br></div><div>The input file is : </div>
<div><br></div><div><br clear="all"><div>&SYSTEM</div><div> ibrav= 0,</div><div> celldm(1) = 1.0, </div><div> nat= 192,</div><div> ntyp= 2,</div><div> nspin = 1,</div><div> ecutwfc =80.0,</div><div>
ecfixed = 68.0,</div><div> q2sigma = 8.0, </div><div> nbnd=513,</div><div> tot_charge = -1,</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> emass = 200.d0,</div><div> emass_cutoff = 2.5d0,</div>
<div> orthogonalization = 'ortho',</div><div> ortho_eps = 5.d-8,</div><div> ortho_max = 28,</div><div> electron_dynamics = 'damp' </div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = 'none'</div>
<div> ion_radius(1) = 0.8d0,</div><div> ion_radius(2) = 0.8d0,</div><div>/</div><div>&WANNIER</div><div> adapt = .true.,</div><div> nsteps = 100,</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>O 15.9990 O.blyp-mt.UPF</div>
<div>H 1.0008 H.blyp-vbc.UPF</div><div><br></div><div>ATOMIC_POSITIONS (angstrom)</div><div> O 0.10050E+02 0.76609E+01 0.53241E+01 1 1 1 1</div><div> O 0.14681E+02 0.43002E+01 0.26406E+01 1 1 1 1</div>
<div> O 0.16186E+02 0.10293E+02 0.10190E+02 1 1 1 1</div><div> O 0.76912E+01 0.12696E+02 0.58596E+01 1 1 1 1</div><div> O 0.10611E+02 0.11355E+02 0.23346E+01 1 1 1 1</div><div> O 0.72755E+01 0.49979E+01 0.60073E+01 1 1 1 1</div>
<div> O 0.60692E+01 0.11413E+02 0.76575E+01 1 1 1 1</div><div> O 0.58212E+01 0.35473E+01 0.26764E+01 1 1 1 1</div><div> O 0.16143E+02 0.52818E+01 0.10493E+02 1 1 1 1</div><div> O 0.11928E+02 0.40990E+01 0.62768E+01 1 1 1 1</div>
<div> O 0.59251E+01 0.11427E+02 0.10525E+02 1 1 1 1</div><div> O 0.62330E+01 0.15141E+01 0.10873E+02 1 1 1 1</div><div> O 0.13516E+02 0.39298E+01 0.10963E+02 1 1 1 1</div><div> O 0.75307E+01 0.10319E+02 -0.21023E+00 1 1 1 1</div>
<div> O 0.61103E+01 0.26737E+01 0.53330E+01 1 1 1 1</div><div> O 0.39421E+01 0.54188E+01 0.23858E+01 1 1 1 1</div><div> O 0.98251E+01 0.13416E+02 0.72376E+01 1 1 1 1</div><div> O 0.11775E+02 0.13821E+02 0.27902E+01 1 1 1 1</div>
<div> O 0.40894E+01 0.68185E+01 -0.50521E+00 1 1 1 1</div><div> O 0.70352E+01 0.77315E+01 -0.67776E+00 1 1 1 1</div><div> O 0.13032E+02 0.11912E+02 0.54367E+01 1 1 1 1</div><div> O 0.79946E+01 0.83715E+01 0.37856E+01 1 1 1 1</div>
<div> O 0.94996E+01 0.31317E+01 0.88059E+01 1 1 1 1</div><div> O 0.10342E+02 0.30701E+01 0.11860E+01 1 1 1 1</div><div> O 0.13662E+02 0.13606E+02 0.11005E+02 1 1 1 1</div><div> O 0.38246E+01 0.74449E+01 0.39497E+01 1 1 1 1</div>
<div> O 0.16573E+02 0.12982E+02 0.70078E+01 1 1 1 1</div><div> O 0.14325E+02 0.16642E+01 0.27419E+01 1 1 1 1</div><div> O 0.12619E+02 0.44514E+01 0.74222E+00 1 1 1 1</div><div> O 0.12217E+02 0.78936E+01 0.38662E+01 1 1 1 1</div>
<div> O 0.38544E+01 0.10165E+02 0.33184E+01 1 1 1 1</div><div> O 0.55168E+01 0.13913E+02 0.98810E+00 1 1 1 1</div><div> O 0.14958E+02 0.10728E+02 0.14855E+01 1 1 1 1</div><div> O 0.14063E+02 0.82235E+01 0.75328E+01 1 1 1 1</div>
<div> O 0.96928E+01 0.50255E+01 0.49634E+01 1 1 1 1</div><div> O 0.11058E+02 0.12569E+02 0.10845E+02 1 1 1 1</div><div> O 0.10019E+02 0.84837E+01 0.80330E+01 1 1 1 1</div><div> O 0.15473E+02 0.12464E+02 0.46456E+01 1 1 1 1</div>
<div> O 0.49611E+01 0.35401E+01 0.93536E+01 1 1 1 1</div><div> O 0.10158E+02 0.10677E+02 -0.16527E+00 1 1 1 1</div><div> O 0.73662E+01 0.46998E+01 0.86410E+01 1 1 1 1</div><div> O 0.15119E+02 0.89701E+01 -0.56502E+00 1 1 1 1</div>
<div> O 0.11612E+02 0.14173E+02 0.54365E+01 1 1 1 1</div><div> O 0.12117E+02 0.74237E+01 0.93207E+01 1 1 1 1</div><div> O 0.11520E+02 0.69213E+01 0.13692E+01 1 1 1 1</div><div> O 0.11904E+02 0.46856E+01 0.89255E+01 1 1 1 1</div>
<div> O 0.12867E+02 0.10408E+02 0.32626E+01 1 1 1 1</div><div> O 0.15391E+02 0.13102E+02 0.54147E+00 1 1 1 1</div><div> O 0.81972E+01 0.11085E+02 0.35952E+01 1 1 1 1</div><div> O 0.13291E+02 0.10721E+02 0.76854E+01 1 1 1 1</div>
<div> O 0.92727E+01 0.20574E+01 0.11342E+02 1 1 1 1</div><div> O 0.61288E+01 0.11462E+02 0.18765E+01 1 1 1 1</div><div> O 0.12226E+02 0.85331E+01 -0.69902E+00 1 1 1 1</div><div> O 0.86513E+01 0.70391E+01 0.15026E+01 1 1 1 1</div>
<div> O 0.57127E+01 0.86340E+01 0.78603E+01 1 1 1 1</div><div> O 0.84309E+01 0.44819E+01 0.24723E+01 1 1 1 1</div><div> O 0.14508E+02 0.43435E+01 0.54487E+01 1 1 1 1</div><div> O 0.14382E+02 0.70165E+01 0.51478E+01 1 1 1 1</div>
<div> O 0.60352E+01 0.73393E+01 0.53135E+01 1 1 1 1</div><div> O 0.38800E+01 0.28723E+01 0.69386E+01 1 1 1 1</div><div> O 0.76488E+01 0.73864E+01 0.91298E+01 1 1 1 1</div><div> O 0.10756E+02 0.11160E+02 0.84779E+01 1 1 1 1</div>
<div> O 0.16357E+02 0.79793E+01 0.87477E+01 1 1 1 1</div><div> O 0.14930E+02 0.12304E+02 0.90595E+01 1 1 1 1</div><div> H 0.92869E+01 0.80362E+01 0.47862E+01 1 1 1 1</div><div> H 0.11409E+02 0.78848E+01 0.44717E+01 1 1 1 1</div>
<div> H 0.99546E+01 0.66663E+01 0.52326E+01 1 1 1 1</div><div> H 0.10054E+02 0.82394E+01 0.70652E+01 1 1 1 1</div><div> H 0.15576E+02 0.48351E+01 0.24255E+01 1 1 1 1</div><div> H 0.13314E+02 0.43563E+01 0.14654E+01 1 1 1 1</div>
<div> H 0.14527E+02 0.44368E+01 0.36066E+01 1 1 1 1</div><div> H 0.14541E+02 0.26524E+01 0.27434E+01 1 1 1 1</div><div> H 0.15402E+02 0.96043E+01 0.11348E+02 1 1 1 1</div><div> H 0.50370E+01 0.10996E+02 0.10569E+02 1 1 1 1</div>
<div> H 0.16268E+02 0.94998E+01 0.95968E+01 1 1 1 1</div><div> H 0.15699E+02 0.11052E+02 0.97368E+01 1 1 1 1</div><div> H 0.85189E+01 0.12976E+02 0.63556E+01 1 1 1 1</div><div> H 0.79306E+01 0.12146E+02 0.50636E+01 1 1 1 1</div>
<div> H 0.67294E+01 0.11848E+02 0.70324E+01 1 1 1 1</div><div> H 0.67894E+01 0.14390E+02 0.55014E+01 1 1 1 1</div><div> H 0.11426E+02 0.12910E+02 0.25605E+01 1 1 1 1</div><div> H 0.10357E+02 0.10938E+02 0.78748E+00 1 1 1 1</div>
<div> H 0.11369E+02 0.10824E+02 0.27242E+01 1 1 1 1</div><div> H 0.97614E+01 0.11271E+02 0.28637E+01 1 1 1 1</div><div> H 0.88101E+01 0.49465E+01 0.54490E+01 1 1 1 1</div><div> H 0.72651E+01 0.49616E+01 0.70094E+01 1 1 1 1</div>
<div> H 0.67752E+01 0.58133E+01 0.56959E+01 1 1 1 1</div><div> H 0.66659E+01 0.34677E+01 0.55799E+01 1 1 1 1</div><div> H 0.62833E+01 0.11559E+02 0.86118E+01 1 1 1 1</div><div> H 0.45358E+01 0.12282E+02 0.72811E+01 1 1 1 1</div>
<div> H 0.58247E+01 0.96207E+01 0.77476E+01 1 1 1 1</div><div> H 0.74973E+01 0.41139E+01 0.25379E+01 1 1 1 1</div><div> H 0.51133E+01 0.42967E+01 0.25845E+01 1 1 1 1</div><div> H 0.57914E+01 0.31861E+01 0.36022E+01 1 1 1 1</div>
<div> H 0.54639E+01 0.21426E+01 0.15556E+01 1 1 1 1</div><div> H 0.16520E+02 0.60752E+01 0.11283E+02 1 1 1 1</div><div> H 0.15251E+02 0.48439E+01 0.10646E+02 1 1 1 1</div><div> H 0.39571E+01 0.44434E+01 0.10134E+02 1 1 1 1</div>
<div> H 0.16401E+02 0.71265E+01 0.92266E+01 1 1 1 1</div><div> H 0.11150E+02 0.45127E+01 0.58040E+01 1 1 1 1</div><div> H 0.11934E+02 0.43354E+01 0.72499E+01 1 1 1 1</div><div> H 0.13599E+02 0.41417E+01 0.57977E+01 1 1 1 1</div>
<div> H 0.11698E+02 0.25024E+01 0.57457E+01 1 1 1 1</div><div> H 0.65437E+01 0.10979E+02 0.11180E+02 1 1 1 1</div><div> H 0.62370E+01 0.13118E+02 0.10708E+02 1 1 1 1</div><div> H 0.72059E+01 0.16370E+01 0.11002E+02 1 1 1 1</div>
<div> H 0.58739E+01 0.14096E+02 0.85167E-01 1 1 1 1</div><div> H 0.53187E+01 0.27474E+01 0.98564E+01 1 1 1 1</div><div> H 0.13229E+02 0.41775E+01 -0.77408E+00 1 1 1 1</div><div> H 0.13551E+02 0.29344E+01 0.10952E+02 1 1 1 1</div>
<div> H 0.12529E+02 0.43453E+01 0.96318E+01 1 1 1 1</div><div> H 0.85426E+01 0.10454E+02 -0.20510E+00 1 1 1 1</div><div> H 0.71455E+01 0.87188E+01 -0.50977E+00 1 1 1 1</div><div> H 0.70889E+01 0.10691E+02 0.60263E+00 1 1 1 1</div>
<div> H 0.46458E+01 0.28817E+01 0.62852E+01 1 1 1 1</div><div> H 0.40182E+01 0.57681E+01 0.14764E+01 1 1 1 1</div><div> H 0.38960E+01 0.66285E+01 0.32547E+01 1 1 1 1</div><div> H 0.95539E+01 0.23147E+01 0.82241E+01 1 1 1 1</div>
<div> H 0.10489E+02 0.13665E+02 0.65203E+01 1 1 1 1</div><div> H 0.10141E+02 0.12578E+02 0.76933E+01 1 1 1 1</div><div> H 0.10698E+02 0.23546E+01 0.17885E+01 1 1 1 1</div><div> H 0.12579E+02 0.13178E+01 0.27062E+01 1 1 1 1</div>
<div> H 0.11514E+02 0.14172E+02 0.44369E+01 1 1 1 1</div><div> H 0.50299E+01 0.71540E+01 -0.53941E+00 1 1 1 1</div><div> H 0.16274E+02 0.77607E+01 -0.50468E+00 1 1 1 1</div><div> H 0.81302E+01 0.72294E+01 0.67181E+00 1 1 1 1</div>
<div> H 0.72421E+01 0.75867E+01 0.11032E+02 1 1 1 1</div><div> H 0.14554E+02 0.12212E+02 0.49822E+01 1 1 1 1</div><div> H 0.12522E+02 0.12771E+02 0.55111E+01 1 1 1 1</div><div> H 0.12977E+02 0.10989E+02 0.40789E+01 1 1 1 1</div>
<div> H 0.13069E+02 0.11428E+02 0.63226E+01 1 1 1 1</div><div> H 0.81050E+01 0.10097E+02 0.37381E+01 1 1 1 1</div><div> H 0.81547E+01 0.79005E+01 0.29180E+01 1 1 1 1</div><div> H 0.72104E+01 0.79837E+01 0.42850E+01 1 1 1 1</div>
<div> H 0.94063E+01 0.26410E+01 0.10552E+02 1 1 1 1</div><div> H 0.10345E+02 0.36559E+01 0.87763E+01 1 1 1 1</div><div> H 0.81383E+01 0.40646E+01 0.87539E+01 1 1 1 1</div><div> H 0.11798E+02 0.38945E+01 0.92349E+00 1 1 1 1</div>
<div> H 0.96193E+01 0.35809E+01 0.16635E+01 1 1 1 1</div><div> H 0.96635E+01 0.24733E+01 -0.45115E+00 1 1 1 1</div><div> H 0.12738E+02 0.13219E+02 0.11038E+02 1 1 1 1</div><div> H 0.14284E+02 0.13378E+02 -0.81055E+00 1 1 1 1</div>
<div> H 0.14491E+02 0.12930E+02 0.97192E+01 1 1 1 1</div><div> H 0.38965E+01 0.91982E+01 0.36044E+01 1 1 1 1</div><div> H 0.15856E+02 0.74852E+01 0.43660E+01 1 1 1 1</div><div> H 0.51353E+01 0.73381E+01 0.48137E+01 1 1 1 1</div>
<div> H 0.16544E+02 0.20901E+01 0.69498E+01 1 1 1 1</div><div> H 0.16223E+02 0.12770E+02 0.60809E+01 1 1 1 1</div><div> H 0.15500E+02 0.12731E+02 0.83546E+01 1 1 1 1</div><div> H 0.15291E+02 0.13196E+02 0.39835E+01 1 1 1 1</div>
<div> H 0.14840E+02 0.13877E+02 0.18832E+01 1 1 1 1</div><div> H 0.11912E+02 0.60290E+01 0.11531E+01 1 1 1 1</div><div> H 0.11819E+02 0.72121E+01 0.22820E+01 1 1 1 1</div><div> H 0.12480E+02 0.88403E+01 0.36626E+01 1 1 1 1</div>
<div> H 0.13564E+02 0.72374E+01 0.45975E+01 1 1 1 1</div><div> H 0.15699E+02 0.10526E+02 0.21594E+01 1 1 1 1</div><div> H 0.16399E+02 0.10978E+02 0.39319E+01 1 1 1 1</div><div> H 0.53648E+01 0.11011E+02 0.23101E+01 1 1 1 1</div>
<div> H 0.34596E+01 0.13170E+02 0.60397E+00 1 1 1 1</div><div> H 0.58772E+01 0.12396E+02 0.15901E+01 1 1 1 1</div><div> H 0.14990E+02 0.10027E+02 0.77363E+00 1 1 1 1</div><div> H 0.13592E+02 0.10568E+02 0.25894E+01 1 1 1 1</div>
<div> H 0.15281E+02 0.12136E+02 0.86419E+00 1 1 1 1</div><div> H 0.12891E+02 0.77016E+01 0.87494E+01 1 1 1 1</div><div> H 0.13612E+02 0.97653E+01 0.76083E+01 1 1 1 1</div><div> H 0.14111E+02 0.77803E+01 0.66252E+01 1 1 1 1</div>
<div> H 0.14969E+02 0.81163E+01 0.79451E+01 1 1 1 1</div><div> H 0.94604E+01 0.47722E+01 0.40302E+01 1 1 1 1</div><div> H 0.10437E+02 0.11415E+02 0.11883E+02 1 1 1 1</div><div> H 0.10411E+02 0.13330E+02 0.10986E+02 1 1 1 1</div>
<div> H 0.10895E+02 0.12106E+02 0.99767E+01 1 1 1 1</div><div> H 0.10795E+02 0.80582E+01 0.85021E+01 1 1 1 1</div><div> H 0.85166E+01 0.77592E+01 0.87930E+01 1 1 1 1</div><div> H 0.10273E+02 0.10294E+02 0.83887E+01 1 1 1 1</div>
<div> H 0.65202E+01 0.43007E+01 0.89727E+01 1 1 1 1</div><div> H 0.45505E+01 0.32707E+01 0.84554E+01 1 1 1 1</div><div> H 0.11578E+02 0.92806E+01 -0.63868E+00 1 1 1 1</div><div> H 0.76180E+01 0.63999E+01 0.89681E+01 1 1 1 1</div>
<div> H 0.14153E+02 0.87817E+01 -0.71366E+00 1 1 1 1</div><div> H 0.12173E+02 0.77953E+01 0.10245E+02 1 1 1 1</div><div> H 0.11858E+02 0.56699E+01 0.90758E+01 1 1 1 1</div><div> H 0.11987E+02 0.79213E+01 0.63115E-01 1 1 1 1</div>
<div> H 0.96337E+01 0.70726E+01 0.13330E+01 1 1 1 1</div><div> H 0.74597E+01 0.11328E+02 0.29631E+01 1 1 1 1</div><div> H 0.11701E+02 0.10960E+02 0.81966E+01 1 1 1 1</div><div> H 0.13916E+02 0.11279E+02 0.82366E+01 1 1 1 1</div>
<div> H 0.83870E+01 0.53998E+01 0.20864E+01 1 1 1 1</div><div> H 0.64813E+01 0.82363E+01 0.83833E+01 1 1 1 1</div><div> H 0.59144E+01 0.78362E+01 0.61630E+01 1 1 1 1</div><div> H 0.43681E+01 0.80285E+01 0.83954E+01 1 1 1 1</div>
<div> H 0.14453E+02 0.60275E+01 0.52899E+01 1 1 1 1</div><div> H 0.15223E+02 0.38965E+01 0.59663E+01 1 1 1 1</div><div><br></div><div>CELL_PARAMETERS</div><div> 24.347851385876538 0.36920984085018538 -0.16930057214376279 </div>
<div> 0.37628734578661066 23.766046075564496 3.59168252649787120E-002</div><div> -0.17599055343917119 3.60113432262023428E-002 23.89319163700252</div><div><br></div><div><br></div><div>I am trying to calculate the spread of the wannier functions. </div>
<div><br></div><div>However, I am facing a prob with segmentation fault. The code starts but stops in the first cp step. </div><div><br></div><div>Can anybody provide a solution for this? </div><div><br></div><div>regards</div>
<div><br></div><div>Somesh</div><div><br></div>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>
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