Dear Laurence,
thank you for the reply. I downloaded the most recent version of pairhess and
compared to that I used with 'diff' command. I did not find any differences
except for the compiler options. Anyway, I recompiled the just downloaded
pairhess with the options suggested and tried it. The error persists:
[oleg at feynman t-Se]$ /home/oleg/temp/pairhess/pairhess pairhess.def
case.inM present and used for constrains
Average Hessian Eigenvalue 0.0 mRyd/au^2, Frequency 0.00 cm-1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pairhess 0000000000407CAF MAIN__ 587 main.f
pairhess 000000000040385C Unknown Unknown Unknown
libc.so.6 0000003F9161D8B4 Unknown Unknown Unknown
pairhess 0000000000403769 Unknown Unknown Unknown
The segfault points to the following line of main.f:
write(*,704)'Min & Max of Eigenvalues, mRyd/au^2
',1000*W2(norigs+1),1000*w2(if1)
I also noticed a strange 'Inf' and 'NaN' in case.outputpair:
[oleg at feynman t-Se]$ tail -n 20 t-Se.outputpair
Hxx, Hyy, Hzz atom 6 0.7010 0.7010 0.7010 | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 7 0.7010 0.7010 0.7010 | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 8 0.7010 0.7010 0.7010 | Fixed Fixed Fixed
Mult 4 Z 34.0
Rescaling Hessian by -Inf
Average Eigenvalues NaN mRyd/au^2
Diagonal Elements of scaled Hessian
*************************************
Hxx, Hyy, Hzz atom 1-Infinity-Infinity-Infinity | Free Free Free
Mult 4 Z 3.0
Hxx, Hyy, Hzz atom 2-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 3-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 4-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 5-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 2 Z 34.0
Hxx, Hyy, Hzz atom 6-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 7-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
Hxx, Hyy, Hzz atom 8-Infinity-Infinity-Infinity | Fixed Fixed Fixed
Mult 4 Z 34.0
********* Eigenmode Listing *********
Thank you once again.
Oleg
>>> Laurence Marks <L-marks at northwestern.edu> 12/08/09 12:23 PM >>>
I know this bug and I believe it has been cured in the version that is
on the web -- please download just pairhess from the web page (I am
currently on travel so cannot do this simply).
2009/12/8 Oleg Rubel <rubelo at tbh.net>:
> Dear Wien2k Users and Developers,
>
> I attempt to model a cleaved surface of trigonal selenium terminated by Li
> atoms using WIEN2k_09.2 (Release 29/9/2009). In the calculation I would like
> to constrain the position of Se-atoms and let Li-atoms to relax free. I
> prepared my case.inM accordingly (atom 1 - Li, atoms 2-8 - Se):
>
> [oleg at feynman t-Se]$ cat t-Se.inM
> PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius
> 1.0 1.0 1.0 1.0 #Atom 1 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 2 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 3 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 4 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 5 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 6 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 7 Generated by pairhess
> 0.0 0.0 0.0 1.0 #Atom 8 Generated by pairhess
>
> Then I run pairhess and get segmentation fault (the error file does not
> contain any useful information.)
>
> [oleg at feynman t-Se]$ x pairhess
> case.inM present and used for constrains
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> pairhess 0000000000413299 Unknown Unknown Unknown
> pairhess 0000000000409A9C Unknown Unknown Unknown
> libc.so.6 0000003F9161D8B4 Unknown Unknown Unknown
> pairhess 00000000004099A9 Unknown Unknown Unknown
> 0.096u 0.177s 0:00.91 28.5% 0+0k 0+0io 4pf+0w
> error: command /home/oleg/WIEN2k_09.2.mkl_10_IB_MVAPICH2/pairhess
> pairhess.def failed
>
> Then I tried an older version of WIEN2k_08.3 (Release 18/9/2008), and it works
>
> [oleg at feynman t-Se]$ x pairhess
> PORT 0
> case.inM present and used for constrains
> Max min of Eigenvalues 1.41645881505472 1.58354118615782
> Max min of I-H Eigen -0.583541186157820 -0.416458815054722
> Free elements condition number 1.11795780570241
> Condition number 0.15835D+01 for 3 variables; Cond/sqrt(N)=
> 0.91426D+00
> Check .minpair, the estimate, and output in
>
> /home/oleg/PROJECTS/TRIGONAL-Se.DEF-POTENTIAL/WIEN2K/t-Se.SURFACE-UNSTRAINED/t-
> S
> PairHess END
> 0.001u 0.003s 0:00.10 0.0% 0+0k 0+0io 4pf+0w
>
> I should mention that without constrains pairhess of WIEN2k_09.2 (Release
> 29/9/2009) runs error-free. I know that pairhess has recently undergone some
> major changes. Could it be that a bug was introduced? I enclose my
> case.struct and case.inM just in case of anyone would like to reproduce the
> error.
>
> Thank you very much in advance.
>
> Oleg Rubel
>
> --
> Oleg Rubel, PhD
> Scientist
> Thunder Bay Regional Research Institute
> 290 Munro St
> Thunder Bay, ON
> P7A 7T1, Canada
> Phone: +1-807-7663350
> Fax: +1-807-3441948
> E-mail: rubelo at tbh.net
> Homepage: http://www.tbrri.com/~orubel/
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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