[Wien] mBJ Calc.

[hüsnü kara]

I use Wien 12.1. All my mBJ calculations have same error. :(
22 Ağu 2014 00:30 tarihinde "Gavin Abo" <gsabo at crimson.ua.edu> yazdı:

>  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 Ağu 2014 22:38 tarihinde <tran at theochem.tuwien.ac.at> yazdı:
>
>> 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
>>>
>>
>
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