subject:"\[Wien\] Optic error"

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
> --
> ___
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> 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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[Wien] Optic error

2016-12-27 Thread GOUTAM KUMAR GUPTA

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  -5.003.00

 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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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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[Wien] OPTIC error

2013-03-20 Thread prasenjit roy

Dear Prof Blaha  WIEN2k Users,




I was doing XMCD calculation using OPTIC in
Wien12.1. So for that I made a small test system and carried out
calculation. Which ran successfully. But when I chose a bigger system, it
fails. I used the same job file, same case.inop.
My lineup looks like below: runsp_lapw -p -c ,
 runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s lapw1 -e
lcore , and finally x optic -c -so -up.  The job.error file gives strange
error, which I could not understand. Is it a memory problem?
---job.error
module: Command not found.
*** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid next
size (fast): 0x007eb670 ***
=== Backtrace: =
/lib/libc.so.6(+0x71e16)[0x2ae649590e16]
/lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]
/home/mhgdroy/WIEN2k_12/opticc[0x479bec]
/home/mhgdroy/WIEN2k_12/opticc[0x444b10]
/home/mhgdroy/WIEN2k_12/opticc[0x41db25]
/home/mhgdroy/WIEN2k_12/opticc[0x40362c]
/lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]
/home/mhgdroy/WIEN2k_12/opticc[0x403529]
=== Memory map: 
0040-00552000 r-xp  00:15 27140826
/home/mhgdroy/WIEN2k_12/opticc
00752000-0075f000 rw-p 00152000 00:15 27140826
/home/mhgdroy/WIEN2k_12/opticc
0075f000-02424000 rw-p  00:00 0
 [heap]
2ae648c5c000-2ae648c7a000 r-xp  08:04 67110689
/lib/ld-2.11.3.so
2ae648c7a000-2ae648c7c000 rw-p  00:00 0
2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
/lib/ld-2.11.3.so
2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
/lib/ld-2.11.3.so
2ae648e7b000-2ae648e7c000 rw-p  00:00 0
2ae648e7c000-2ae648efc000 r-xp  08:04 67110724
/lib/libm-2.11.3.so
2ae648efc000-2ae6490fc000 ---p 0008 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fc000-2ae6490fd000 r--p 0008 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fe000-2ae649115000 r-xp  08:04 67110745
/lib/libpthread-2.11.3.so
2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649316000-2ae64931b000 rw-p  00:00 0
2ae64931b000-2ae64931d000 r-xp  08:04 67110721
/lib/libdl-2.11.3.so
2ae64931d000-2ae64951d000 ---p 2000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951d000-2ae64951e000 r--p 2000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951e000-2ae64951f000 rw-p 3000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951f000-2ae649678000 r-xp  08:04 67110688
/lib/libc-2.11.3.so
2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
/lib/libc-2.11.3.so
2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
/lib/libc-2.11.3.so
2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
/lib/libc-2.11.3.so
2ae64987c000-2ae649881000 rw-p  00:00 0
2ae649881000-2ae649897000 r-xp  08:04 67110698
/lib/libgcc_s.so.1
2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698
/lib/libgcc_s.so.1
2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698
/lib/libgcc_s.so.1
2ae649a97000-2ae649efd000 rw-p  00:00 0
2ae64c00-2ae64c021000 rw-p  00:00 0
2ae64c021000-2ae65000 ---p  00:00 0
7fffe5ad1000-7fffe5af3000 rw-p  00:00 0
 [stack]
7fffe5b5c000-7fffe5b5d000 r-xp  00:00 0
 [vdso]
ff60-ff601000 r-xp  00:00 0
 [vsyscall]
---


I am also giving the case.inop file that I used,

--
375 1   number of k-points, first k-point
-5.0 5.0 381 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23
6 number of choices (columns in *outmat): 2: hex or tetrag. case
1
2
3
4
5
6
OFF   ON/OFF   writes MME to unit 4



I hope you will help me solving this
problem and I will provide any other file if needed. Thank you very much in
advance.

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

2013-03-20 Thread Peter Blaha

I don't know where the problem is. I never ran anything else than the 
test example (bcc Fe).

If you send me your struct file to my private email (if necessary with 
some magnetic information (FM,AFM) I'm willing to look into the problem.

Regards

On 03/20/2013 10:34 AM, prasenjit roy wrote:
 Dear Prof Blaha  WIEN2k Users,



  I was doing XMCD calculation using OPTIC in
 Wien12.1. So for that I made a small test system and carried out
 calculation. Which ran successfully. But when I chose a bigger system,
 it fails. I used the same job file, same case.inop.
  My lineup looks like below: runsp_lapw -p
 -c ,  runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s
 lapw1 -e lcore , and finally x optic -c -so -up.  The job.error file
 gives strange error, which I could not understand. Is it a memory problem?
 ---job.error
 module: Command not found.
 *** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid
 next size (fast): 0x007eb670 ***
 === Backtrace: =
 /lib/libc.so.6(+0x71e16)[0x2ae649590e16]
 /lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]
 /home/mhgdroy/WIEN2k_12/opticc[0x479bec]
 /home/mhgdroy/WIEN2k_12/opticc[0x444b10]
 /home/mhgdroy/WIEN2k_12/opticc[0x41db25]
 /home/mhgdroy/WIEN2k_12/opticc[0x40362c]
 /lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]
 /home/mhgdroy/WIEN2k_12/opticc[0x403529]
 === Memory map: 
 0040-00552000 r-xp  00:15 27140826
 /home/mhgdroy/WIEN2k_12/opticc
 00752000-0075f000 rw-p 00152000 00:15 27140826
 /home/mhgdroy/WIEN2k_12/opticc
 0075f000-02424000 rw-p  00:00 0
   [heap]
 2ae648c5c000-2ae648c7a000 r-xp  08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648c7a000-2ae648c7c000 rw-p  00:00 0
 2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648e7b000-2ae648e7c000 rw-p  00:00 0
 2ae648e7c000-2ae648efc000 r-xp  08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae648efc000-2ae6490fc000 ---p 0008 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fc000-2ae6490fd000 r--p 0008 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fe000-2ae649115000 r-xp  08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649316000-2ae64931b000 rw-p  00:00 0
 2ae64931b000-2ae64931d000 r-xp  08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64931d000-2ae64951d000 ---p 2000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951d000-2ae64951e000 r--p 2000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951e000-2ae64951f000 rw-p 3000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951f000-2ae649678000 r-xp  08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae64987c000-2ae649881000 rw-p  00:00 0
 2ae649881000-2ae649897000 r-xp  08:04 67110698
 /lib/libgcc_s.so.1
 2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698
 /lib/libgcc_s.so.1
 2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698
 /lib/libgcc_s.so.1
 2ae649a97000-2ae649efd000 rw-p  00:00 0
 2ae64c00-2ae64c021000 rw-p  00:00 0
 2ae64c021000-2ae65000 ---p  00:00 0
 7fffe5ad1000-7fffe5af3000 rw-p  00:00 0
   [stack]
 7fffe5b5c000-7fffe5b5d000 r-xp  00:00 0
   [vdso]
 ff60-ff601000 r-xp  00:00 0
   [vsyscall]
 ---


 I am also giving the case.inop file that I used,

 --
 375 1   number of k-points, first k-point
 -5.0 5.0 381

[Wien] OPTIC ERROR

2013-03-14 Thread prasenjit roy

Dear Prof Blaha and WIEN2k users,

During OPTIC run I am having problem. I could not
understand the source of it from userguide and also the previous mailing
list so I decided to put it in mailing list. Hopefully you can help me
solving this.
I want to obtain XMCD for Fe2P (s.gr. 189). I ran
runsp_lapw -c -p . And after converging the scf cycle, I initialized for
SO, with magnetic direction along (0, 0, 1), and ran SO. runsp_lapw -c
-so, then changed, case.in2c, case.in1c, case.ksym, case.inc. Finally ran
runsp_lapw -so -c -s lapw1 -e lcore. Notice that, I ran normal scf cycle
with '-p' tag but later without it, so that the necessary weight, vector,
corewf files are generated. But putting the following case.inop
---
9 1 number of k-points, first k-point
-5.0 5.0 380 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF ON/OFF writes MME to unit 4
--
I got error while running, x optic -c -so -up

--
module: Command not found.
forrtl: severe (64): input conversion error, unit 35, file
/home/mhgdroy/wiensample/sample/fe2p/xmcd/test1/sample1-so/sample1-so.corewfup
Image PCRoutineLineSource
opticc 004E9F8D Unknown Unknown Unknown
opticc 004E8A95 Unknown Unknown Unknown
opticc 00492AB0 Unknown Unknown Unknown
opticc 0045217A Unknown Unknown Unknown
opticc 00451970 Unknown Unknown Unknown
opticc 004715B3 Unknown Unknown Unknown
opticc 0046E96F Unknown Unknown Unknown
opticc 0043C80A cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041DB25 MAIN__459 opmain.f
opticc 0040362C Unknown Unknown Unknown
libc.so.6 2B20F5692C8D Unknown Unknown Unknown
opticc 00403529 Unknown Unknown Unknown

I checked my case.corewfup file, it is properly written. Then where the
error is coming from? Thank you very much in advance.

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