[Wien] analyse_Phonon_lapw error

Li yan-ling ylli at theory.issp.ac.cn
Wed Apr 18 14:33:31 CEST 2007


Dear P.Blaha,
  I try to learn the phonon calculation. I calculate the PHONON of NiAl.
I complete the calcution for 'run_phonon'. Then I run
'analyse_phonon_lapw" script. Then I got the "NiAl.dat"file. At the same
time, the error information present on my computer screen as follows:

% analyse_phonon_lapw  <enter>

Analysis of phonon calculations triggered by phonon-file NiAl.d45
The following scf-files are present:
4408 -rw-r--r--    1 ylli     issp      2248718 Apr 18 00:49
case_1/case_1_gga_rkm7.00_20k.scf
8920 -rw-------    1 ylli     issp      4562321 Apr 18 20:08
case_2/case_2_gga_rkm7.00_20k.scf
Should the analysis be made using   case_*/case_*_gga_rkm7.00_20k.scf
-files ? (Y/n)
y <enter>
 Program generates  Phonon-Hellman-Feynman file from WIEN calculations

 Filename of phonon file:
 NiAl.d45
Sum of forces (should be zero) for case   1:    0.5130    0.0080    0.0000
Sum of forces (should be zero) for case   2:   -1.4070    0.0000    0.0000
Sum of forces of all displacements:    1.9200    0.0080    0.0000

lib-4170 : UNRECOVERABLE library error

Encountered during a sequential formatted READ from unit 22
Fortran unit 22 is connected to a sequential formatted text file: "NiAl.hff"
 Current format: (i3,1x,a1,2x,3f10.7,3x,3f10.4)
                  ^
IOT Trap
Abort (core dumped)
The HF-force file NiAl.dat for phonon has been produced.
The symmetrized HF-force file NiAl.dsy for phonon has been produced.

  After that, I check the 'NiAl.dat'file. Some displacement is too large.
Can you tell me the reason for those error? Thanks.
  I eager to know how to tackle this situation.

Yan-ling Li.






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