[Wien] mBJ Calc.

[Gavin Abo]

What Wien2k version is this occurring with?  I 'assume' you are using 
13.1.  Hopefully, you are not using 12.1, because mBJ sometimes did not 
work in that older version due to a bug [ 
http://www.wien2k.at/reg_user/updates/ ].

What Intel Fortran compiler version are you using?  I suspect that the 
problem is caused by the compiler making a bad lapw0 executable.  That 
might happen if the compiler has a bug or bad compiler settings are used 
[ http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html ].

Of course, the segmentation fault [ 
http://en.wikipedia.org/wiki/Segmentation_fault ] might also happen 
because of other things like not having enough random access memory 
(RAM) [ 
https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ 
].  Do you have enough free memory [ 
http://www.cyberciti.biz/faq/linux-check-memory-usage/ ]?

Is your Linux 32 or 64 bit?  Traditionally, 32 bit Linux cannot 
recognize more than 4 GB of RAM, even though you might have more 
physical memory than that in your computer case.  Though, some modern 
Linux distributions can get around that [ 
http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit ].

I think it is not likely a problem with your calculation setup and 
steps, or your other mBJ calculations run fine except this one?

On 8/21/2014 1:40 PM, hüsnü kara wrote:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC 
> Routine Line Source libifcore.so.5 00002AAAAC9BD1F8 Unknown Unknown 
> Unknown libifcore.so.5 00002AAAAC9E58F8 Unknown Unknown Unknown 
> libifcore.so.5 00002AAAACA12CFC Unknown Unknown Unknown libifcore.so.5 
> 00002AAAACA108AA Unknown Unknown Unknown lapw0 0000000000444DA5 MAIN__ 
> 885 lapw0.F lapw0 0000000000401D7C Unknown Unknown Unknown libc.so.6 
> 0000003B17821A05 Unknown Unknown Unknown lapw0 0000000000401C79 
> Unknown Unknown Unknown > stop error
>
> 21 Ag(u 2014 22:38 tarihinde <tran at theochem.tuwien.ac.at 
> <mailto:tran at theochem.tuwien.ac.at>> yazd?:
>
>     What do you mean by "It doesn't work"? Which problem occurs?
>
>
>     On Thu, 21 Aug 2014, hüsnü kara wrote:
>
>         Dear Wien Users,
>
>         I tried to get mBJ Calculation for non-polarized case.
>         1- StructGen
>         2- Initialization Calc.
>         3- Run Scf
>         4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for
>         band gaps
>
>         It doesn't work. Please. Insides of some files are below:
>
>
>         inm.vresp:
>
>         PRATT  0.0   NO   (BROYD/PRATT, extra charge (+1 for
>         additional e), norm)
>         1.00            mixing FACTOR for BROYD/PRATT scheme
>         1.00  1.00      PW and CLM-scaling factors
>         9999  8         idum, HISTORY
>
>         in0:
>
>         TOT   28    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
>         29:revTPSS, 46:HTBS)
>         R2V      IFFT      (R2V)
>           60  60  60    1.00  1    min IFFT-parameters, enhancement
>         factor, iprint
>
>         in0_grr:
>
>         TOT   50    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
>         29:revTPSS, 46:HTBS)
>         R2V      IFFT      (R2V)
>           60  60  60    1.00  1    min IFFT-parameters, enhancement
>         factor, iprint
>
>         inm:
>
>         PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for
>         additional e), norm)
>         0.20            mixing FACTOR for BROYD/PRATT scheme
>         1.00  1.00      PW and CLM-scaling factors
>         9999  8         idum, HISTORY
>
>         r2V:
>
>                         exchange correlation potential BY 15.
>         ITERATION (NORM: CLM=CLM*R*R)
>
>
>            ATOMNUMBER =  1
>            NUMBER OF LM  5
>
>
>            VLM(R) FOR L  0   M= 0
>
>           
>         -6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08
>           
>         -6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08
>           
>         -8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08
>            
>         ............................................................................................................................................
>            
>         ............................................................................................................................................
>
>
>
>         Are there any problems in these files?
>
>         Best regards,
>         --
>
>         Hüsnü Kara
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140821/09d5af88/attachment-0001.htm>