[Wien] LAPW0 hangs in mBJ calculation

[John McLeod]

>>>> are identical (as I would expect).
>>>>
>>>> A non-spin polarized PBE96+mBJ calculation converges for the 
>>>> related oxides CdO, PbO, and Au2O3 (with the appropriate crystal 
>>>> structures). If I switch the Hg for Pb in the
>>>> attached struct file (creating a fictitious phase of PbO) the 
>>>> non-spin polarized PBE96+mBJ calculation converges. Further, if I 
>>>> switch Pb for Hg in litharge-phase PbO
>>>> (creating a fictitious phase of HgO) the calculation converges.
>>>>
>>>> I am curious if anyone has any insight into what is going on here.
>>>>
>>>> I am happy with the spin polarized calculation, but would like to 
>>>> figure out why the spin polarized calculation worked while the 
>>>> regular calculation did not.
>>>>
>>>> Thanks,
>>>> John McLeod
>>>>
>>>> Ph.D. candidate,
>>>> Department of Physics and Engineering Physics,
>>>> University of Saskatchewan
>>>>
>>>>  case.dayfile start 
>>>> using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/share/WIEN2k/10.1
>>>> start (Mon Dec 13 11:40:15 CST 2010) with lapw0 (40/99 to go)
>>>>
>>>> cycle 1 (Mon Dec 13 11:40:15 CST 2010) (40/99 to go)
>>>>
>>>> > lapw0 -grr -p (11:40:15) starting parallel lapw0 at Mon Dec 13 
>>>> 11:40:15 CST 2010
>>>>  .machine0 : processors
>>>> running lapw0 in single mode
>>>> 2.235u 0.262s 0:02.49 100.0% 0+0k 0+8624io 0pf+0w
>>>> > lapw0 -p (11:40:18) starting parallel lapw0 at Mon Dec 13 
>>>> 11:40:18 CST 2010
>>>>  .machine0 : processors
>>>> running lapw0 in single mode
>>>> int:rho,tauw,grho,g2rho 3906392.62874521 5.552066580361303E+015
>>>> 294540672667.298 -3.693753715914154E+016 tauwrong=
>>>> -1.834378635950119E+016
>>>> [snip: more lines of "int:rho,..." as above]
>>>> int:rho,tauw,grho,g2rho 3906392.62878114 5.552066580175691E+015
>>>> 294540672663.729 -3.693753716133459E+016 tauwrong=
>>>> -1.834378636059656E+016
>>>> ---- case.dayfile end 
>>>>
>>>>
>>>>
>>>> ___
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>
>> ___
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] sum of eigenvalue

[Bin Shao]

Thank you very much!

On Thu, Dec 16, 2010 at 5:29 PM, Peter Blaha
wrote:

> In the case.norm* files
>
> Am 16.12.2010 08:16, schrieb Bin Shao:
>
>> Dear Prof. Peter Blaha,
>>
>> Thank you  for your reply!
>>
>>
>> where to find the weight of spin-up and spin-dn? I compared "E" and
>> "WEIGHT" of spin-up and spin-dn, but they keep the same values.
>>
>> Please give me some suggestions, thank you!
>>
>> On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>> wrote:
>>
>>SO mixes spin up and down, thus there are the same eigenvalues in the
>> up/dn files.
>>However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn
>> 
>>
>>Am 16.12.2010 04:00, schrieb Bin Shao:
>>
>>Dear Prof. Peter Blaha,
>>
>>Thank you for your suggestion for summing up eigenvalues!
>>
>>But something still puzzle me. After soc, I find the eigenvalues in
>> case.energyso or case.help_files of spin-up and spin-down keep the same
>> value,  while the values given
>>in the last line of case.scf2_up/dn are different. Why?
>>
>>
>>Please give me some comments, thank you in advanced!
>>
>>Best,
>>
>>--
>>Bin Shao, Ph.D. Candidate
>>College of Information Technical Science, Nankai University
>>94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>>Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>>
>>
>>
>>
>>___
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at>
>>
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>--
>>-
>>Peter Blaha
>>Inst. Materials Chemistry, TU Vienna
>>Getreidemarkt 9, A-1060 Vienna, Austria
>>Tel: +43-1-5880115671
>>Fax: +43-1-5880115698
>>email: pblaha at theochem.tuwien.ac.at > pblaha at theochem.tuwien.ac.at>
>>-
>>
>>___
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at>
>>
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>> --
>> Bin Shao, Ph.D. Candidate
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>  P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] optimize for tetragonal lattice

[shiyaojun]

Dear users:
 I execute optimization for lattice parameters for tetragonal. Firstly, I 
choose the first choice [1] VARY VOLUME with CONSTANT RATIO A:B:C; and then 
which option should I choose: [2] VARY C/A RATIO with CONSTANT VOLUME or [5] 
VARY A and C (2D-case) (tetragonal or hexagonal lattice), which is suitable? 



--

Ph.D. Candidate 
Yaojun Shi
College of Materials Science and Engineering
Nanjing University of Science and Technology
Nanjing 210094, P. R. China
Tel/Fax: (+86 +25) 84315159
Email:shiyaojun at 163.com

 


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[Wien] Importing Bandstructure plot in Matlab

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

Is there any way to import the bandstructure plot data in Matlab? Has
anybody tried such a thing? Any suggestions 

 

Suddhasattwa 

 

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[Wien] sum of eigenvalue

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you  for your reply!

where to find the weight of spin-up and spin-dn? I compared "E" and "WEIGHT"
of spin-up and spin-dn, but they keep the same values.

Please give me some suggestions, thank you!

On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha
wrote:

> SO mixes spin up and down, thus there are the same eigenvalues in the up/dn
> files.
> However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn 
>
> Am 16.12.2010 04:00, schrieb Bin Shao:
>
>> Dear Prof. Peter Blaha,
>>
>> Thank you for your suggestion for summing up eigenvalues!
>>
>> But something still puzzle me. After soc, I find the eigenvalues in
>> case.energyso or case.help_files of spin-up and spin-down keep the same
>> value,  while the values given
>> in the last line of case.scf2_up/dn are different. Why?
>>
>>
>> Please give me some comments, thank you in advanced!
>>
>> Best,
>>
>> --
>> Bin Shao, Ph.D. Candidate
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] Segmentation fault occured

[Maxim Rakitin]

Hi,

Did you try to compile lapw1 with any debug options? I would suggest to 
use -CB or even -C option of ifort with -g and -traceback. Does it 
occure on a large supercell or even with 2 atoms cell from TiC example? 
Let us know the options of compilation and the output after run a 
parallel calculation.

Best regards,
Maxim Rakitin
South Ural State University
Chelyabinsk, Russia
Email: rms85 at physics.susu.ac.ru
Web: http://www.susu.ac.ru


16.12.2010 14:10, msoumeli at physics.auth.gr ?:
> Dear Wien2k users,
>
> I am using the latest version of WIEN2k (WIEN2k_10.1 Release 7/6/2010).
> Segmentation fault occures during the scf in lapw1 and lapw2. I have 
> tried using the example structure files in case my structure caused 
> the problem
> but the same error occures in both parallel and serial calculations.
>
> The following lines are from the error in lapw1para:
>
> starting parallel lapw1 at Thu Dec 16 10:54:24 EET 2010
> -> starting parallel LAPW1 jobs at Thu Dec 16 10:54:24 EET 2010
> running LAPW1 in parallel mode (using .machines)
> 1 number_of_parallel_jobs
> [1] 20134
> -- 
>
> MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD
> with errorcode 91.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> -- 
>
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> w2k_dispatch_signal(): received: Segmentation fault
> -- 
>
> mpirun has exited due to process rank 0 with PID 20139 on
> node s-hirem1.physics.auth.gr exiting without calling "finalize". This 
> may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> -- 
>
> [s-hirem1.physics.auth.gr:20135] 7 more processes have sent help 
> message help-mpi-api.txt / mpi-abort
> [s-hirem1.physics.auth.gr:20135] Set MCA parameter 
> "orte_base_help_aggregate" to 0 to see all help / error messages
> [1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> 
> .time1_$loop
> localhost localhost localhost localhost localhost localhost localhost 
> localhost(560) Child id 0 SIGSEGV, contact developers
> Child id 1 SIGSEGV, contact developers
> Child id 2 SIGSEGV, contact developers
> Child id 3 SIGSEGV, contact developers
> Child id 4 SIGSEGV, contact developers
> Child id 5 SIGSEGV, contact developers
> Child id 6 SIGSEGV, contact developers
> Child id 7 SIGSEGV, contact developers
> 0.328u 0.268s 0:01.17 49.5% 0+0k 0+0io 73pf+0w
> InN.scf1_1: No such file or directory.
> Summary of lapw1para:
> localhost k=0 user=0 wallclock=0
> 0.384u 0.424s 0:03.33 24.0% 0+0k 0+0io 73pf+0w
>
> Does anyone know how to fix this? Could there be a problem from the 
> installation of the latest version?
>
> Thanks in advance,
>
> M.Soumelidou
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Segmentation fault occured

[msoum...@physics.auth.gr]

Dear Wien2k users,

I am using the latest version of WIEN2k (WIEN2k_10.1 Release 7/6/2010).
Segmentation fault occures during the scf in lapw1 and lapw2. I have  
tried using the example structure files in case my structure caused  
the problem
but the same error occures in both parallel and serial calculations.

The following lines are from the error in lapw1para:

starting parallel lapw1 at Thu Dec 16 10:54:24 EET 2010
->  starting parallel LAPW1 jobs at Thu Dec 16 10:54:24 EET 2010
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
[1] 20134
--
MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD
with errorcode 91.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
w2k_dispatch_signal(): received: Segmentation fault
--
mpirun has exited due to process rank 0 with PID 20139 on
node s-hirem1.physics.auth.gr exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--
[s-hirem1.physics.auth.gr:20135] 7 more processes have sent help  
message help-mpi-api.txt / mpi-abort
[s-hirem1.physics.auth.gr:20135] Set MCA parameter  
"orte_base_help_aggregate" to 0 to see all help / error messages
[1]  + Done  ( cd $PWD; $t $ttt; rm -f  
.lock_$lockfile[$p] ) >> .time1_$loop
  localhost localhost localhost localhost localhost localhost  
localhost localhost(560)  Child id   0 SIGSEGV, contact  
developers
  Child id   1 SIGSEGV, contact developers
  Child id   2 SIGSEGV, contact developers
  Child id   3 SIGSEGV, contact developers
  Child id   4 SIGSEGV, contact developers
  Child id   5 SIGSEGV, contact developers
  Child id   6 SIGSEGV, contact developers
  Child id   7 SIGSEGV, contact developers
0.328u 0.268s 0:01.17 49.5% 0+0k 0+0io 73pf+0w
InN.scf1_1: No such file or directory.
Summary of lapw1para:
localhostk=0 user=0  wallclock=0
0.384u 0.424s 0:03.33 24.0% 0+0k 0+0io 73pf+0w

Does anyone know how to fix this? Could there be a problem from the  
installation of the latest version?

Thanks in advance,

M.Soumelidou

[Wien] for the second time problem with w2web"Error - Failed to open file"

[Tomas Kana]

Dear Sufyan Naji, 
 I am sorry, I really do not know. Probably it could be due to  Linux 
permissions to write 
 to the disk space where w2web writes its files?   .Tomas 


firstly,thanks for your interest in my e-mail.
i did exactly as you told me in your answer to my e-mail,and
i tried to use  different port numbers (7891,7892,.) but after the login

 i have the same problem :
Error - Failed to open filei do not know where  is the problem? and how can
i overcome it?

thanks






2010/12/15 Tomas Kana 

> Dear Sufyan Naji,
>  I would  go to your home directory and remove the whole w2web directory
>  rm -r ~/.w2web
> Then I would start w2web again and if the port 7890 is already in use, then
>  I would try to use port 7891 or 7892.
>  Maybe this helps  Tomas
>
>
> Dear prof Blaha , Dear Wien2k users
>
> I have a problem with the instalition of w2web and i need your help
>
>
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web
> w2web failed to bind port 7890 - port already in use!
> You may want to try w2web -p portnumber
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890
> w2web failed to bind port 8890 - port already in use!
> You may want to try w2web -p portnumber
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8880
> w2web server started, now point your web browser to
> http://sufyan:8880
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ,
> after that when i point  my web browser to  http://sufyan:8880
>  .
>  but  i have this
> Error - Failed to open file
>
> plus information
> the system of pc :lunix kubuntu 8.02
> web browser  fire fox
> wien2k 09
>
> thanks
> sufyan naji
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] sum of eigenvalue

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you for your suggestion for summing up eigenvalues!

But something still puzzle me. After soc, I find the eigenvalues in
case.energyso or case.help_files of spin-up and spin-down keep the same
value,  while the values given in the last line of case.scf2_up/dn are
different. Why?


Please give me some comments, thank you in advanced!

Best,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] for the second time problem with w2web"Error - Failed to open file"

[yasir saeed]

dear Sufyan 
did you remove the .w2web file from root or where you install wien2k mean home 
directory ?
if not than remove the old .w2web file and than run again w2web in terminal.
regards
?Y. Saeed
Lecturer / Research Associate
Department of Physics
GC University, Faisalabad, Pakistan
Cell:+92 345 4041865
Off: +92 41 9201372
Fax: +92 41 9200671
Email: yasir_saeed54321 at yahoo.com
Web : www.gcuf.edu.pk/ 





From: Tomas Kana 
To: A Mailing list for WIEN2k users 
Sent: Thu, December 16, 2010 3:06:23 PM
Subject: Re: [Wien] for the second time problem with w2web"Error - Failed to 
open file"

Dear Sufyan Naji, 
I am sorry, I really do not know. Probably it could be due to? Linux 
permissions 
to write 

to the disk space where w2web writes its files?? .? ? ? ? ? ? Tomas 


firstly,thanks for your interest in my e-mail.
i did exactly as you told me in your answer to my e-mail,and
i tried to use? different port numbers (7891,7892,.) but after the login

i have the same problem :
Error - Failed to open filei do not know where? is the problem? and how can
i overcome it?

thanks






2010/12/15 Tomas Kana 

> Dear Sufyan Naji,
>? I would? go to your home directory and remove the whole w2web directory
>? rm -r ~/.w2web
> Then I would start w2web again and if the port 7890 is already in use, then
>? I would try to use port 7891 or 7892.
>? Maybe this helps? ? ? ? ? ? ? ? ? Tomas
>
>
> Dear prof Blaha , Dear Wien2k users
>
> I have a problem with the instalition of w2web and i need your help
>
>
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web
> w2web failed to bind port 7890 - port already in use!
> You may want to try w2web -p portnumber
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890
> w2web failed to bind port 8890 - port already in use!
> You may want to try w2web -p portnumber
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8880
> w2web server started, now point your web browser to
> http://sufyan:8880
> sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ,
> after that when i point? my web browser to? http://sufyan:8880
>? .
>? but? i have this
> Error - Failed to open file
>
> plus information
> the system of pc :lunix kubuntu 8.02
> web browser? fire fox
> wien2k 09
>
> thanks
> sufyan naji
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



  
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[Wien] optimize for tetragonal lattice

[Peter Blaha]

Did you read the UG 5.3  ?

Am 16.12.2010 10:23, schrieb shiyaojun:
> Dear users:
> I execute optimization for lattice parameters for tetragonal. Firstly, I 
> choose the first choice [1] VARY VOLUME with CONSTANT RATIO A:B:C; and then 
> which option should I choose:
> [2] VARY C/A RATIO with CONSTANT VOLUME or [5] VARY A and C (2D-case) 
> (tetragonal or hexagonal lattice), which is suitable?
>
>
> --
> Ph.D. Candidate
> Yaojun Shi
> College of Materials Science and Engineering
> Nanjing University of Science and Technology
> Nanjing 210094, P. R. China
> Tel/Fax: (+86 +25) 84315159
> Email: shiyaojun at 163.com 
>
> 
>
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] LAPW0 hangs in mBJ calculation

[Peter Blaha]

Please send me one of your struct files to my private email for testing.

Am 15.12.2010 09:14, schrieb John McLeod:
> Hi Dr. Blaha,
>
> I did read through the mailing list. As per earlier suggestions, I was using 
> a modified brj.f routine (sent out by Dr. Jalali on October 25th, 2010 in 
> response to problems with
> the large rho in heavy elements and small rho in light light elements, in 
> this post: 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013886.html), 
> attached. (I don't
> know if this is the most recent brj.f routine though.)
>
> Anyway it seems that the new (as of 25/10/2010) brj.f is causing the 
> problems. It seems I inadvertently ran the spin-polarized calculation using 
> the old (the one with the original
> WIEN2k_10.1) brj.f file.
>
> Sorry for not checking this before posting to the mailing list.
>
> Anyway, now LAPW0 hangs with both HgO and PbO using the newer brj.f routine, 
> while the calculations converge properly with the old brj.f routine - so it 
> seems pretty clear that
> the problem is with heavy elements.
>
> Now I am confused: I thought the updated brj.f routine was supposed to handle 
> heavy elements better than the old brj.f routine. Should I roll back to the 
> original brj.f routine,
> or is there a more recently updated version I should use?
>
> (I did search the mailing list but the most recent post mentioning "brj.f" 
> was from October 30th)
>
> Thanks again,
> John McLeod
>
> Ph.D. candidate,
> Department of Physics and Engineering Physics,
> University of Saskatchewan
>
> On 12/14/2010 11:59 PM, Peter Blaha wrote:
>> Did you check the mailinglist postings ? Similar reports were made several 
>> weeks ago
>> and modifications of the mbj routines were posted. Are you using the 
>> modified routines
>> or the original ones from WIEN2k_10 ??
>>
>> Am 14.12.2010 23:28, schrieb John McLeod:
>>> Hello WIEN2k users,
>>>
>>> I am running version 10.1 on a quad core x86_64 architecture with Intel 
>>> 11.1.072 IFC and MKL.
>>> I was calculating the DOS for a variety of binary oxides, and I ran into a 
>>> problem with HgO.
>>>
>>> For the attached .struct file, a GGA calculation (PBE96, with all default 
>>> parameters: -6 Ry cutoff, 1000 k-points, non-spin calculation) converges 
>>> quickly and the results
>>> look reasonable.
>>>
>>> For the mBJ calculation, the single .in0 (NR2V --> R2V) and .inm_vresp 
>>> calculation cycle finishes quickly. For the full mBJ cycle (with xc = 28 in 
>>> .in0, xc = 50 in
>>> .in0_grr, and 0.2 PRATT mixing in .inm) the first LAPW0 cycle (lapw0 -grr) 
>>> finishes quickly but the main LAPW0 cycle seems to freeze (it did not 
>>> complete after 14 hours).
>>> Below is the day file. I suppose the `tauwrong' parameter is an indication 
>>> of what the error is.
>>>
>>> This problem was persistent after restarting the calculation with different 
>>> parameters (in1new, non-parallel, etc.) and on different computer systems. 
>>> I did not, however,
>>> try adjusting RMTs, k-points, or the core/semi-core cutoff.
>>>
>>> Anyway, when I started from scratch with a spin-polarized calculation of 
>>> HgO (PBE96, all other parameters default) the mBJ extension converges after 
>>> several cycles at 0.5
>>> PRATT mixing. Looking at the DOS, the spin up and spin down states are 
>>> identical (as I would expect).
>>>
>>> A non-spin polarized PBE96+mBJ calculation converges for the related oxides 
>>> CdO, PbO, and Au2O3 (with the appropriate crystal structures). If I switch 
>>> the Hg for Pb in the
>>> attached struct file (creating a fictitious phase of PbO) the non-spin 
>>> polarized PBE96+mBJ calculation converges. Further, if I switch Pb for Hg 
>>> in litharge-phase PbO
>>> (creating a fictitious phase of HgO) the calculation converges.
>>>
>>> I am curious if anyone has any insight into what is going on here.
>>>
>>> I am happy with the spin polarized calculation, but would like to figure 
>>> out why the spin polarized calculation worked while the regular calculation 
>>> did not.
>>>
>>> Thanks,
>>> John McLeod
>>>
>>> Ph.D. candidate,
>>> Department of Physics and Engineering Physics,
>>> University of Saskatchewan
>>>
>>>  case.dayfile start 
>>> using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/share/WIEN2k/10.1
>>> start (Mon Dec 13 11:40:15 CST 2010) with lapw0 (40/99 to go)
>>>
>>> cycle 1 (Mon Dec 13 11:40:15 CST 2010) (40/99 to go)
>>>
>>> > lapw0 -grr -p (11:40:15) starting parallel lapw0 at Mon Dec 13 11:40:15 
>>> > CST 2010
>>>  .machine0 : processors
>>> running lapw0 in single mode
>>> 2.235u 0.262s 0:02.49 100.0% 0+0k 0+8624io 0pf+0w
>>> > lapw0 -p (11:40:18) starting parallel lapw0 at Mon Dec 13 11:40:18 CST 
>>> > 2010
>>>  .machine0 : processors
>>> running lapw0 in single mode
>>> int:rho,tauw,grho,g2rho 3906392.62874521 5.552066580361303E+015
>>> 294540672667.298 -3.693753715914154E+016 tauwrong=
>>> -1.834378635950119E+016
>>> [snip: more lines of "

[Wien] sum of eigenvalue

[Peter Blaha]

In the case.norm* files

Am 16.12.2010 08:16, schrieb Bin Shao:
> Dear Prof. Peter Blaha,
>
> Thank you  for your reply!
>
> where to find the weight of spin-up and spin-dn? I compared "E" and "WEIGHT" 
> of spin-up and spin-dn, but they keep the same values.
>
> Please give me some suggestions, thank you!
>
> On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha  > wrote:
>
> SO mixes spin up and down, thus there are the same eigenvalues in the 
> up/dn files.
> However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn 
>
> Am 16.12.2010 04:00, schrieb Bin Shao:
>
> Dear Prof. Peter Blaha,
>
> Thank you for your suggestion for summing up eigenvalues!
>
> But something still puzzle me. After soc, I find the eigenvalues in 
> case.energyso or case.help_files of spin-up and spin-down keep the same 
> value,  while the values given
> in the last line of case.scf2_up/dn are different. Why?
>
>
> Please give me some comments, thank you in advanced!
>
> Best,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com  
> >
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>
> -
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Problem_mBJLDA_error

[Manish Kumar]

Respected Prof. Blaha and wien user

I am facing problem for running through mBJLDA in some chaclopyrites (Non
magnetic) and Heusler compounds ( Half metallic Ferromagnetic)

The ordinary LDA/GGA runs well.

But later on using mBJ ( with *.in0: indxc = 28, *.in0_grr: indxc = 50
switch) in final run, the program start diverging in 7-8 cycle and show
QTL-B error.

While checking the *.scf file, we found that there is no formation of ghost
bands. The part of *.scf showing this is as follows:



QTL-B VALUE .EQ.5.16451   in Band of energy   -0.38728   ATOM=1   L=
0
Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new


:WARN : QTL-B value eq.   5.16  in Band of energy  -0.38728   ATOM=1
L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
_

Please suggest- how to rectify the problem sothat I may continue my work.

wishes-
-- 
***
Dr. Manish Kumar
Asstt. Professor
Department of Physics
Kurukshetra University
Kurukshetra-136119
Haryana (INDIA)
Ph. +91-9813093906, +91-9467210306
Fax+91-1744-238277
Alternate e-mail: mkumar at kuk.ac.in
***
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[Wien] sum of eigenvalue

[Peter Blaha]

SO mixes spin up and down, thus there are the same eigenvalues in the up/dn 
files.
However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn 

Am 16.12.2010 04:00, schrieb Bin Shao:
> Dear Prof. Peter Blaha,
>
> Thank you for your suggestion for summing up eigenvalues!
>
> But something still puzzle me. After soc, I find the eigenvalues in 
> case.energyso or case.help_files of spin-up and spin-down keep the same 
> value,  while the values given
> in the last line of case.scf2_up/dn are different. Why?
>
>
> Please give me some comments, thank you in advanced!
>
> Best,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Problem_mBJLDA_error

[Peter Blaha]

As mentioned in the UG ! change case.inm to PRATT instead of MSEC1

Am 16.12.2010 04:07, schrieb Manish Kumar:
> Respected Prof. Blaha and wien user
>
> I am facing problem for running through mBJLDA in some chaclopyrites (Non 
> magnetic) and Heusler compounds ( Half metallic Ferromagnetic)
>
> The ordinary LDA/GGA runs well.
>
> But later on using mBJ ( with *.in0: indxc = 28, *.in0_grr: indxc = 50 
> switch) in final run, the program start diverging in 7-8 cycle and show QTL-B 
> error.
>
> While checking the *.scf file, we found that there is no formation of ghost 
> bands. The part of *.scf showing this is as follows:
>
> 
>
> QTL-B VALUE .EQ.5.16451in Band of energy-0.38728ATOM=1L=0
> Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / 
> -in1new
>
>
> :WARN : QTL-B value eq.5.16in Band of energy-0.38728ATOM=1L=0
> :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new 
> switch
>
> _
>
> Please suggest- how to rectify the problem sothat I may continue my work.
>
> wishes-
> --
> ***
> Dr. Manish Kumar
> Asstt. Professor
> Department of Physics
> Kurukshetra University
> Kurukshetra-136119
> Haryana (INDIA)
> Ph. +91-9813093906, +91-9467210306
> Fax+91-1744-238277
> Alternate e-mail: mkumar at kuk.ac.in 
> ***
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-