Re: [Wien] Optic error

2017-01-02 Thread Peter Blaha

I cannot reproduce the problem.

With my optic it runs smoothly and shows "normal"
kmin,kmax -12 -12 -22  12  12
  22


Ypu should upgrade to wien2k_16

On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha
> wrote:

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private
email).

Regards


On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i
calculated the
DOS. However during optical property calculation i am getting
error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also
have
tried with lower no of k points i.e 8, 64 etc. but the problem
remained
same.
What i am observing is that Kmin, Kmax in the error is showing
1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722
 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown
 Unknown  Unknown
opticc 004DFDB5  Unknown
 Unknown  Unknown
opticc 00491D26  Unknown
 Unknown  Unknown
opticc 00457215  Unknown
 Unknown  Unknown
opticc 0047AA3A  Unknown
 Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__
453  opmain.f
opticc 0040337C  Unknown
 Unknown  Unknown
libc.so.6  00344221D9C4  Unknown
 Unknown  Unknown
opticc 00403289  Unknown
 Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case
since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha

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--
*Goutam Kumar Gupta*
*Mob:8561995547*


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Re: [Wien] Optic error

2016-12-28 Thread GOUTAM KUMAR GUPTA
I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha 
wrote:

> Is this with WIEN2k_13 or WIEN2k_16  ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear all
>>
>> I am trying to simulate Cu2ZnSnS4 structure. I have done the
>> initialization and scf run. Now in property calculation i calculated the
>> DOS. However during optical property calculation i am getting error of
>> "Cannot allocate array - overflow on array size calculation".
>> I have used K points equal to 1000 for optic calculation. I also have
>> tried with lower no of k points i.e 8, 64 etc. but the problem remained
>> same.
>> What i am observing is that Kmin, Kmax in the error is showing 1310722.
>> which i think is not reasonable.
>>
>> For optic calculation i have done
>>
>> x kgen
>> x lapw1
>> x lapw2 -fermi
>> x optic
>>
>> after this i am getting this problem
>>
>> [ambeshst@IITJ_HPC kczgs]$ x optic
>>  emin,emax,nbvalmax  -5.00
>> 3.00 
>>  creating ust
>>  kmin,kmax-1310722-1310722-1310722 1310722 1310722
>>  1310722
>> forrtl: severe (179): Cannot allocate array - overflow on array size
>> calculation.
>> Image  PCRoutineLine
>> Source
>> opticc 004E123A  Unknown   Unknown
>> Unknown
>> opticc 004DFDB5  Unknown   Unknown
>> Unknown
>> opticc 00491D26  Unknown   Unknown
>> Unknown
>> opticc 00457215  Unknown   Unknown
>> Unknown
>> opticc 0047AA3A  Unknown   Unknown
>> Unknown
>> opticc 0042617A  planew_86
>> planew_tmp.f
>> opticc 004380FC  mom_mat_  588
>> sph-UP_tmp.f
>> opticc 0042064D  MAIN__453
>> opmain.f
>> opticc 0040337C  Unknown   Unknown
>> Unknown
>> libc.so.6  00344221D9C4  Unknown   Unknown
>> Unknown
>> opticc 00403289  Unknown   Unknown
>> Unknown
>> 27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
>> error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
>> failed
>>
>> I have checked the memory issue but it should not be the case since i am
>> simulating the structure on HPC which has very high memory.
>>
>>
>> Thanks
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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Re: [Wien] Optic error

2016-12-28 Thread Peter Blaha

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private email).

Regards

On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i calculated the
DOS. However during optical property calculation i am getting error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also have
tried with lower no of k points i.e 8, 64 etc. but the problem remained
same.
What i am observing is that Kmin, Kmax in the error is showing 1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown   Unknown  Unknown
opticc 004DFDB5  Unknown   Unknown  Unknown
opticc 00491D26  Unknown   Unknown  Unknown
opticc 00457215  Unknown   Unknown  Unknown
opticc 0047AA3A  Unknown   Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__453  opmain.f
opticc 0040337C  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
opticc 00403289  Unknown   Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


___
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] OPTIC error

2013-04-15 Thread prasenjit roy
Dear Prof Blaha,

   Thank you very much for your reply and debugging the
problem in this case. As you rightly suggested, I made the changes in the
files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an
extra -C tag. It showed there were a problem in creating the opticc
file. Finally I downloaded the package and installed the whole package
again. And this time it did not give any error while compiling. I ran x
optic -c -so -up without any error with a XMCD option, and case.symm1up
and case.symm2up files were generated successfully.
So, I thank you for your kind help and also wanted
to ask, how is it possible to understand at which line of the source code
there is a problem while running the x optic or similar commands.


With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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