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[abinit-forum] Related to DOS calculations


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  • From: <ski2@mail.uh.edu>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Related to DOS calculations
  • Date: Mon, 1 Sep 2008 20:46:35 +0200

Dear All,

I am trying to calculate each total DOS (ndtstd, jdtset=3) after each total
energy was self-consistently converged and three sets of DS1_DDB, DS1_DEN,
DS1_EIG and DS1_WFK files were generated.

I changed iscf to -3 with prtdos=2 in the input file, saved and then typed
abinis again.

The out file generated showed at the tail part as the following:

symatm: atom number 67 is reached starting at atom
67 45 37 27 60 16 53 5
symatm: atom number 68 is reached starting at atom
68 47 38 31 61 18 54 9
symatm: atom number 69 is reached starting at atom
69 48 39 32 62 19 55 10
symatm: atom number 70 is reached starting at atom
70 49 40 33 63 20 56 11
symatm: atom number 71 is reached starting at atom
71 50 41 34 64 21 57 12
symatm: atom number 72 is reached starting at atom
72 51 42 35 65 22 58 13
ioarr: reading density data
ioarr: file name is vse2o6i_DS1_DEN

Please let me know what I made a mistake and how to avoid this problem.

Best Wishes,
Sang-Hwan Kim (Postdoc)
University of Houston



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