The ABINIT Users Mailing List ( CLOSED )

[joydeep@jncasr.ac.in]

Dear users,

I am having a hard time in obtaining convergence
in the self consistent calculation of the folowing slab.
It would be of great help if you can 
suggest suitable parameters and 
also if possible a good set of pseudopots.

Here is the input file :
***********************************************************************
  ndtset 2
#=========== DATA SET 1 =======================
#  mkmem1 0
  kptopt1    1
  toldfe1    1.0d-6
  iscf1      3
  nstep1    80
#=========== DATA SET 2 =======================
#  mkmem2 0
  getwfk2 -1
  getden2  -1
  nstep2 50
  iscf2  -2
  tolwfr2 1.0d-12
  kptopt2   3
#================= COMMON  INPUTS ========================================
  ecut 20.0
  kptrlatt   3  0  0
             0  3  0
             0  0  2
acell   16.8204510409353496  15.4507776430620840    30.0

rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  1.0
chkprim 0
ntypat 4
zatnum 79 22  8  42                    # Au, Ti,  O,  Mo
prtden 1
natom 41
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1    # 15   6  14  6 reduced unit cell
      2 2 2 2 2 2
      3 3 3 3 3 3 3 3 3 3 3 3 3 3
      4 4 4 4 4 4

xcart
  10.0416262872891497   1.5781512811012495  16.1705773765546894
   9.9087677113210706   6.8303192887021149  16.1804617955229801
   9.7172143940678346  11.9372666720362375  16.0306813314728807
   9.5370404177261978   1.6890738151868789  10.7412727797919931
   9.5455622816775492   6.8628658241393161  10.7485459985991572
   9.6987272037689980  11.9969473292776438  10.5720101047174069
   1.4386161131302784   1.6687372620259320  11.2618627184189677
   1.4573623938684177   6.8072783150214855  11.5885194875203617
   1.4044219176035053  11.9906669552274270  11.6397009574171300
   5.5468124834122010   4.2165385375821947  13.8152032851658664
   5.4463417376618137   9.3831057214593123  14.0337308535138252
   5.4679979771716711  14.5582006473346155  13.9548147074504900
  13.8064595753196890   4.2467467717671603  13.1646936613143666
  13.7911490996413697   9.3899600130022094  13.3788113845029457
  13.8046916037471181  14.5585360277614431  13.2881852989161935
   7.5211824871778639   4.3024256765686273   6.8235001259516332
   7.6022258693852782   9.4229097444307932   6.7795479960979010
   7.5524958199971763  14.5423786958188064   6.7985336288063376
  16.0984626113502820   4.3505817745447350   7.1468942409383809
  16.8139037790123460   9.3980666196708320   7.5002321088065234
  16.1710596663973192  14.4112311629889316   7.1477495206529600
   1.4443864118396761   4.2200120492399353   4.2865845087703409
   1.4964597272304543   9.3889591155224483   4.2038780690279332
   1.4692170788755712  14.5358132267927491   4.2576396607868539
  10.0309879028993336   4.2479481208587702   4.3281847193747991
  10.0407052762195139   9.3858894293035107   4.2265960021347722
  10.0426512440987441  14.5056165933570202   4.2892395911942565
   5.1597897595181959   1.6945354671270576   6.5528524803017056
   5.0911760887599975   6.8923091899141777   6.6097349880987286
   5.0960451949425671  11.9764885716639284   6.6196760663576057
  13.9592586459205368   1.6355902059596747   6.5319603452551274
  14.1736864937183942   7.0564304678064467   6.3717463681599291
  14.1905176634207848  11.7456802883973417   6.3329351894963199
   9.2499205488282836   5.3949124745500887  20.0550444807875436
   9.1339285828276573   2.8741342660306506  20.0148758755707625
   4.0927968262988799   1.7533485450669606   2.7142196990831984
   4.1008900353343822   6.8835039694106257   2.7066180473985204
   4.1098780100901147  12.0576149403012458   2.6986451441684598
  12.5940348087216130   1.7672754636385544   2.6460641597216634
  12.6201138831068320   6.9179896512323102   2.6255081207440369
  12.6252430409174483  12.0562790036021568   2.6032791609861610

nband  256
diemix 0.4
occopt 3
tsmear 0.0015
ixc 11
diemac 10000.0
*****************************************************************
Thanks in advance.

Regards,
Joydeep