[Wien] about a library error of "analyse_phonon_lapw" in WIEN2k_07
lfhuang@theory.issp.ac.cn
lfhuang at theory.issp.ac.cn
Fri Feb 29 14:17:31 CET 2008
Dear WIEN2k developers and friends:
How are you!
I am doing the phonon calculations of monolayer of Graphite(graphene).I
choose a 8*8*1 supercell with 128 carbon atoms in it. After I run
WIEN2k_07 on SGI system and obtain electronic structure of the graphene
supercell, then I use "analyse_phonon_lapw" script, then I always got
the messages blow(the context between the two star-lines):
**************************************************************************
SGISV1 74% analyse_phonon
Analysis of phonon calculations triggered by phonon-file 128.d45
The following scf-files are present:
9536 -rw-r--r-- 1 lfhuang issp 4881327 Feb 19 12:50
case_1/case_1_gga_rkm7.00_64k.scf
5928 -rw-r--r-- 1 lfhuang issp 3029255 Feb 27 17:06
case_10/case_10_gga_rkm7.00_64k.scf
6112 -rw-r--r-- 1 lfhuang issp 3124199 Feb 28 16:25
case_11/case_11_gga_rkm7.00_64k.scf
6112 -rw-r--r-- 1 lfhuang issp 3124199 Feb 29 15:19
case_12/case_12_gga_rkm7.00_64k.scf
10400 -rw-r--r-- 1 lfhuang issp 5322423 Feb 20 16:18
case_2/case_2_gga_rkm7.00_64k.scf
5920 -rw-r--r-- 1 lfhuang issp 3029255 Feb 21 08:52
case_3/case_3_gga_rkm7.00_64k.scf
5920 -rw-r--r-- 1 lfhuang issp 3029255 Feb 22 00:54
case_4/case_4_gga_rkm7.00_64k.scf
6104 -rw-r--r-- 1 lfhuang issp 3124199 Feb 22 23:10
case_5/case_5_gga_rkm7.00_64k.scf
6104 -rw-r--r-- 1 lfhuang issp 3124199 Feb 23 22:09
case_6/case_6_gga_rkm7.00_64k.scf
10400 -rw-r--r-- 1 lfhuang issp 5322410 Feb 25 02:55
case_7/case_7_gga_rkm7.00_64k.scf
10408 -rw-r--r-- 1 lfhuang issp 5322423 Feb 26 06:38
case_8/case_8_gga_rkm7.00_64k.scf
5920 -rw-r--r-- 1 lfhuang issp 3029255 Feb 26 23:49
case_9/case_9_gga_rkm7.00_64k.scf
Should the analysis be made using case_*/case_*_gga_rkm7.00_64k.scf
-files ? (Y/n)
y
Program generates Phonon-Hellman-Feynman file from WIEN calculations
Filename of phonon file:
128.d45
Sum of forces (should be zero) for case 1: 0.3410 0.0150
0.0000 Sum of forces (should be zero) for case 2: 0.2930 -0.0030
0.0000 Sum of forces (should be zero) for case 3: 0.0000
-0.0610 0.0000 Sum of forces (should be zero) for case 4: 0.0000
-0.0130 0.0000 Sum of forces (should be zero) for case 5:
0.0000 0.0200 0.0180 Sum of forces (should be zero) for case 6:
0.0000 0.0180 -0.0190 Sum of forces (should be zero) for case
7: 0.3430 -0.0140 0.0000 Sum of forces (should be zero) for case
8: 0.2810 0.0110 0.0000 Sum of forces (should be zero) for
case 9: 0.0000 0.0450 0.0000 Sum of forces (should be zero)
for case 10: 0.0000 0.0140 0.0000 Sum of forces (should be
zero) for case 11: 0.0000 -0.0100 0.0130 Sum of forces (should
be zero) for case 12: 0.0000 -0.0130 -0.0140 Sum of forces of
all displacements: 1.2580 0.2370 0.0640
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:
"128.hff"
Current format: (i3,1x,a1,2x,3f10.7,3x,3f10.4)
^
IOT Trap
Abort (core dumped)
The HF-force file 128.dat for phonon has been produced.
The symmetrized HF-force file 128.dsy for phonon has been produced.
***************************************************************************
Although there is a "library error", the *.dat file can also be
generated. But does the so-called "library error" will affect the
result? How can I eliminate this error? Additionally, the phonon
dispersions I've got is quite different with those in authoritive
literatures, even a lot of soft modes appear in my results.
Dear professors and friends, have you also ever met these problem?
Could you give me a hand at your convenience?
Thanks a lot for your time to read my letter!
Best Wishes!
Yours Sincerely
L.F.Huang
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