[Wien] mBJ Calc.

[hüsnü kara]

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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