subject:"\[Wien\] mBJ Calc."

[Wien] mBJ Calc.

2014-08-21 Thread hüsnü kara

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)1.00mixing FACTOR for BROYD/PRATT scheme1.00  1.00  PW
and CLM-scaling factors  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  601.00  1min
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  601.00  1min
IFFT-parameters, enhancement factor, iprint*







*inm:PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e),
norm)0.20mixing FACTOR for BROYD/PRATT scheme1.00  1.00  PW
and CLM-scaling factors  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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Re: [Wien] mBJ Calc.

2014-08-21 Thread tran


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
  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
  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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Re: [Wien] mBJ Calc.

2014-08-21 Thread hüsnü kara

forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine
Line Source libifcore.so.5 2C9BD1F8 Unknown Unknown Unknown
libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5
2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA
Unknown Unknown Unknown lapw0 00444DA5 MAIN__ 885 lapw0.F lapw0
00401D7C Unknown Unknown Unknown libc.so.6 003B17821A05 Unknown
Unknown Unknown lapw0 00401C79 Unknown Unknown Unknown > stop error
21 Ağu 2014 22:38 tarihinde  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)
>> 1.00mixing FACTOR for BROYD/PRATT scheme
>> 1.00  1.00  PW and CLM-scaling factors
>>   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  601.00  1min 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  601.00  1min IFFT-parameters, enhancement factor, iprint
>>
>> inm:
>>
>> PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
>> 0.20mixing FACTOR for BROYD/PRATT scheme
>> 1.00  1.00  PW and CLM-scaling factors
>>   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
>>
>>
>>
>>
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] mBJ Calc.

2014-08-21 Thread 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 2C9BD1F8 Unknown Unknown 
Unknown libifcore.so.5 2C9E58F8 Unknown Unknown Unknown 
libifcore.so.5 2CA12CFC Unknown Unknown Unknown libifcore.so.5 
2CA108AA Unknown Unknown Unknown lapw0 00444DA5 MAIN__ 
885 lapw0.F lapw0 00401D7C Unknown Unknown Unknown libc.so.6 
003B17821A05 Unknown Unknown Unknown lapw0 00401C79 
Unknown Unknown Unknown > stop error


21 Ag(u 2014 22:38 tarihinde > 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)
1.00mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  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  601.00  1min 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  601.00  1min IFFT-parameters, enhancement
factor, iprint

inm:

PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for
additional e), norm)
0.20mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  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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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] mBJ Calc.

2014-08-21 Thread hüsnü kara

I use Wien 12.1. All my mBJ calculations have same error. :(
22 Ağu 2014 00:30 tarihinde "Gavin Abo"  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 2C9BD1F8 Unknown Unknown Unknown
> libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5
> 2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA
> Unknown Unknown Unknown lapw0 00444DA5 MAIN__ 885 lapw0.F lapw0 
> 00401D7C
> Unknown Unknown Unknown libc.so.6 003B17821A05 Unknown Unknown Unknown
> lapw0 00401C79 Unknown Unknown Unknown > stop error
> 21 Ağu 2014 22:38 tarihinde  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)
>>> 1.00mixing FACTOR for BROYD/PRATT scheme
>>> 1.00  1.00  PW and CLM-scaling factors
>>>   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  601.00  1min 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  601.00  1min IFFT-parameters, enhancement factor,
>>> iprint
>>>
>>> inm:
>>>
>>> PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e),
>>> norm)
>>> 0.20mixing FACTOR for BROYD/PRATT scheme
>>> 1.00  1.00  PW and CLM-scaling factors
>>>   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
>>>
>>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
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[Wien] mBJ Calc.

Re: [Wien] mBJ Calc.

Re: [Wien] mBJ Calc.

Re: [Wien] mBJ Calc.

Re: [Wien] mBJ Calc.

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