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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

by default iscf < 0 means you want a non scf run (this should be correct, although you could get the DOS directly at the end of your scf run). By default the non SCF run reads in the density from the appropriate _input_ file name vse2o6i_XX_DEN whereas your first run probably saved it to the _output_ file names, something like vse2o6o_DSXX_DEN (o instead of i?). This depends on your files file and the radix you chose for the different file names.

You need to be consistent between your different runs, and move the files before doing the new run which needs the input,

or,

if you use getden NN for instance, then abinit will look for the _output_ files from dataset NN to use as the input files for the present dataset. DO NOT use getden 1 for dataset 1: this is bad form, as the o_DS1_DEN will be both read in and overwritten during the run of dataset 1. If you use getden (or getwfk etc) you should chain datasets, and calculate the DOS in dtset 2, for instance, using the output of dataset 1. See the info and help files on line related to dtset jdtset and dataset chaining.


Matthieu

On Mon, Sep 1, 2008 at 8:46 PM, <ski2@mail.uh.edu> wrote:

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

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500