[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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