<div class="gmail_quote">Dear All,<br><br>I am doing a scf calculation of Ice surface with a Cl atom which is negatively charged. <br><br> The scf calculation for bare Ice surface was trivial. However, for the Ice surface+ Cl(-ve anion)<br>
<br>However, the scf is not moving at all in the sense that the calculation crashes every time. <br><br>The input is :<br>&CONTROL<br> calculation = "scf",<br> prefix = 'Cl-surface'<br> restart_mode = 'from_scratch',<br>
tprnfor = .TRUE.,<br> wf_collect = .TRUE.,<br> max_seconds = 21000,<br> pseudo_dir = '/scratch/userictp/ictpcm16/pseudo/'<br> outdir = './'<br><br>/<br>&SYSTEM<br> ibrav= 14,<br> celldm(1) = 16.972000,<br>
celldm(2) = 1.,<br> celldm(3) = 4.9733070,<br> celldm(4) = 0.0,<br> celldm(5) = 0.0,<br> celldm(6) = -0.5,<br> nat= 97,<br> ntyp= 3,<br> ecutwfc = 80.0,<br> ecutrho = 400.0<br> nbnd=160,<br>
nspin = 2,<br> nelec=264,<br> nelup = 132,<br> neldw = 132,<br> occupations = 'fixed',<br>/<br>&ELECTRONS<br> diagonalization = 'david',<br> conv_thr = 1.D-7,<br> mixing_beta = 0.2D0,<br>
mixing_mode = 'local-TF'<br>/<br><br>ATOMIC_SPECIES<br>Cl 35.4527 Cl.blyp-mt.UPF<br>O 15.9990 O.blyp-mt.UPF<br>H 1.0008 H.blyp-vbc.UPF<br><br>ATOMIC_POSITIONS (bohr)<br> Cl 0.442065E+01 0.306161E+01 -0.266987E+02<br>
O 0.000000E+00 0.000000E+00 0.000000E+00<br> O 0.424300E+01 0.734909E+01 0.000000E+00<br> O 0.851569E+01 0.000000E+00 0.000000E+00<br> O 0.126108E+02 0.734909E+01 0.000000E+00<br> O 0.438891E+01 0.244970E+01 -0.173220E+01<br>
O 0.848600E+01 0.956439E+01 -0.173220E+01<br> O 0.127290E+02 0.271183E+01 -0.173220E+01<br> O 0.169720E+02 0.944817E+01 -0.173220E+01<br> O 0.428030E+01 0.725274E+01 -0.840389E+01<br> O 0.841685E+01 -0.436113E-01 -0.861498E+01<br>
O 0.124692E+02 0.715221E+01 -0.903980E+01<br> O 0.165969E+02 -0.158654E+00 -0.830754E+01<br> O -0.183694E+00 0.969090E+01 -0.719695E+01<br> O 0.397887E+01 0.232368E+01 -0.681051E+01<br> O 0.858600E+01 0.965094E+01 -0.682273E+01<br>
O 0.125603E+02 0.238309E+01 -0.670488E+01<br> O -0.544601E+00 -0.420609E+00 -0.133708E+02<br> O 0.440102E+01 0.742833E+01 -0.137164E+02<br> O 0.842565E+01 0.144513E-01 -0.136329E+02<br> O 0.121833E+02 0.713481E+01 -0.145496E+02<br>
O 0.382665E+01 0.235481E+01 -0.139532E+02<br> O 0.827943E+01 0.101149E+02 -0.163476E+02<br> O 0.125329E+02 0.218570E+01 -0.160069E+02<br> O 0.168335E+02 0.944957E+01 -0.143380E+02<br> O 0.383163E+01 0.784639E+01 -0.197508E+02<br>
O 0.793527E+01 -0.657036E-01 -0.230354E+02<br> O 0.118885E+02 0.671256E+01 -0.227310E+02<br> O 0.172021E+02 0.506853E+00 -0.231756E+02<br> O -0.369799E+00 0.930820E+01 -0.234342E+02<br> O 0.412088E+01 0.246691E+01 -0.190829E+02<br>
O 0.816263E+01 0.100876E+02 -0.219343E+02<br> O 0.126415E+02 0.165939E+01 -0.210947E+02<br> H 0.158053E+01 0.777030E+00 -0.615741E+00<br> H 0.101349E+01 0.609887E+00 -0.136132E+02<br> H 0.295433E-02 -0.174804E+01 -0.635311E+00<br>
H -0.320957E+00 -0.200415E+01 -0.143969E+02<br> H 0.409538E+01 0.747239E+01 0.182080E+01<br> H 0.449351E+01 0.762299E+01 -0.118706E+02<br> H 0.263941E+01 0.814680E+01 -0.681465E+00<br> H 0.274098E+01 0.817016E+01 -0.141897E+02<br>
H 0.100102E+02 0.916500E+00 -0.623627E+00<br> H 0.982207E+01 0.832598E+00 -0.145990E+02<br> H 0.703605E+01 0.919996E+00 -0.686878E+00<br> H 0.685374E+01 0.100312E+01 -0.138837E+02<br> H 0.126555E+02 0.722834E+01 0.182702E+01<br>
H 0.121280E+02 0.702454E+01 -0.126965E+02<br> H 0.126852E+02 0.551011E+01 -0.665021E+00<br> H 0.123271E+02 0.535587E+01 -0.151826E+02<br> H 0.421851E+01 0.243526E+01 -0.362234E+01<br> H 0.382764E+01 0.225861E+01 -0.158333E+02<br>
H 0.434800E+01 0.422513E+01 -0.119546E+01<br> H 0.396446E+01 0.423069E+01 -0.136939E+02<br> H 0.694714E+01 0.871016E+01 -0.113223E+01<br> H 0.677200E+01 0.916570E+01 -0.157926E+02<br> H 0.995458E+01 0.865760E+01 -0.102494E+01<br>
H 0.971274E+01 0.902918E+01 -0.158122E+02<br> H 0.126648E+02 0.260576E+01 -0.365650E+01<br> H 0.126353E+02 0.188395E+01 -0.178750E+02<br> H 0.142630E+02 0.176495E+01 -0.119721E+01<br> H 0.139745E+02 0.128942E+01 -0.152125E+02<br>
H 0.153671E+02 0.871276E+01 -0.111388E+01<br> H 0.151700E+02 0.870562E+01 -0.147042E+02<br> H 0.169513E+02 0.112617E+02 -0.120529E+01<br> H 0.166825E+02 0.112966E+02 -0.143418E+02<br> H -0.186080E+00 0.967497E+01 -0.534322E+01<br>
H -0.410716E+00 0.111769E+02 -0.235014E+02<br> H -0.170693E+00 0.115036E+02 -0.772370E+01<br> H 0.606586E+00 0.869850E+01 -0.248594E+02<br> H 0.241458E+01 0.149908E+01 -0.745774E+01<br> H 0.278675E+01 0.175538E+01 -0.201536E+02<br>
H 0.400545E+01 0.408502E+01 -0.747655E+01<br> H 0.410033E+01 0.431163E+01 -0.194638E+02<br> H 0.869216E+01 0.953273E+01 -0.496001E+01<br> H 0.839309E+01 0.103335E+02 -0.201056E+02<br> H 0.100559E+02 0.872566E+01 -0.757565E+01<br>
H 0.944654E+01 0.876504E+01 -0.223573E+02<br> H 0.110200E+02 0.152522E+01 -0.737847E+01<br> H 0.112050E+02 0.835252E+00 -0.219509E+02<br> H 0.140384E+02 0.135637E+01 -0.730830E+01<br> H 0.142191E+02 0.119371E+01 -0.220024E+02<br>
H 0.578777E+01 0.817933E+01 -0.778715E+01<br> H 0.517532E+01 0.854101E+01 -0.208405E+02<br> H 0.275644E+01 0.826658E+01 -0.801262E+01<br> H 0.224952E+01 0.825531E+01 -0.206219E+02<br> H 0.851028E+01 0.801689E-02 -0.105254E+02<br>
H 0.704752E+01 0.853268E+00 -0.244147E+02<br> H 0.681312E+01 0.785612E+00 -0.813077E+01<br> H 0.700809E+01 0.491320E+00 -0.215355E+02<br> H 0.140548E+02 0.803540E+01 -0.859465E+01<br> H 0.135749E+02 0.747089E+01 -0.228574E+02<br>
H 0.126118E+02 0.543782E+01 -0.830772E+01<br> H 0.120930E+02 0.495909E+01 -0.221546E+02<br> H 0.164613E+02 -0.340182E+00 -0.101937E+02<br> H 0.183449E+02 0.123088E+01 -0.244582E+02<br> H 0.167906E+02 -0.192736E+01 -0.769333E+01<br>
H 0.173328E+02 -0.135460E+01 -0.231944E+02<br>K_POINTS {automatic}<br>2 2 1 0 0 0 <br><br><br><br>For diagonalization = 'david' the calculation is not proceeding at all after <br><br>Self-consistent Calculation<br>
<br> iteration # 1 ecut= 80.00 Ry beta=0.20<br> Davidson diagonalization with overlap<br>------------------------------------------------------------------------------------------------------------------------------------------------------<br>
<br clear="all"><br>Even for diagonalization = 'cg', the 1st iteration goes fine ....... But from second iteration onwards, it says certain eigenvalues not converged and finally it crashes.<br><br>When I changed the occupations to smearing, then also am not overcoming the problem. <br>
<br>Can you please take a look at this and let me know the reason ??<br><br>thanking you in anticipation,<br><br>Regards,<br><br>Somesh<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>