[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





More information about the Wien mailing list