[Wien] Unknown Error message

Vladimir Michaelis vladimirkm at gmail.com
Sat Oct 23 15:36:03 CEST 2010


Dear Peter and WIEN2k users here is further information regarding my error:

Is this a fresh calculation after init_lapw:    Yes

RMTs: 2.5 and 1.65

wrong case.struct:  No

Unusual atoms (Heavy): Yes, Ba

very open structure: No

I built the structure from importing a cif file.

It seems to have problems with Al. since it crashes out after the Ba is loaded.


          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ba2+      
:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=   -0.1080   E(BOTTOM)=   -0.108   E(TOP)= -200.000
             APW+lo
:E0_0001: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0001: E( 1)=    1.6500   E(BOTTOM)=    1.650   E(TOP)= -200.000
             APW+lo
:E1_0001: E( 1)=    0.3000
             LOCAL ORBITAL

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Al3+      
:e__0002: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0002: E( 1)=    0.3000
             APW+lo


 start 	(Sat Oct 23 08:32:20 CDT 2010) with lapw0 (40/99 to go)

    cycle 1 	(Sat Oct 23 08:32:20 CDT 2010) 	(40/99 to go)

>   lapw0 	(08:32:20) 20.124u 0.106s 0:20.95 96.5%	0+0k 0+0io 0pf+0w
>   lapw1  -c  	(08:32:41) 2.620u 0.077s 0:02.76 97.4%	0+0k 0+0io 0pf+0w

>   stop error

Regards, VM




On 2010-10-23, at 1:15 AM, Peter Blaha wrote:

> This message usually means that your case.in1 file is not suitable (or not compatible with the current potential).
> 
> Check for which atom/l the problem occurs. Your input required to find E-top/e-bottom for this atom/l and it was not able to find that.
> 
> Is this a fresh calculation after init_lapw ??   RMTs ???  wrong case.struct ??   "unusual atoms" (very heavy) ?? very open structure (surface ???) .....
> 
> Without info, no help.
> 
> Am 23.10.2010 01:37, schrieb Vladimir Michaelis:
>> Hello all,
>> 
>> I am trying to submit a few basic jobs and they seem to start and then
>> just stop with an error as copied below. I am simly trying to calculate
>> a few EFG parameters which I have done in the past but have not come
>> across this before however it seems to be occurring over and over. Any
>> ideas?
>> 
>> 
>> Regards,
>> 
>> V. Michaelis
>> 
>> 
>> *Commandline: run_lapw -ec 0.00001 -NI*
>> has been sent to system for execution
>> 
>> ------------------------------------------------------------------------
>> 
>> View STDOUT <http://cc04.cc.umanitoba.ca:7790/util/stdout.pl?SID=838436>
>> 
>> 
>>      Show STDOUT
>> 
>> 	
>> 
>> STOP  LAPW0 END
>> STOP SELECT - Error
>> 
>>>   stop error
>> 
>> 
>> 
>> 
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output0>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output0>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output0>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output0>
>> Fri Oct 22 18:32:59 2010 BA-V-2.output0
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output0>
>> 106242
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output1>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output1>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output1>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output1>
>> Fri Oct 22 18:33:02 2010 BA-V-2.output1
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.output1>
>> 2661
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputd>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputd>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputd>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputd>
>> Fri Oct 22 18:27:10 2010 BA-V-2.outputd
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputd>
>> 205287
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputkgen>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputkgen>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputkgen>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputkgen>
>> Fri Oct 22 18:26:49 2010 BA-V-2.outputkgen
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputkgen>
>> 343452
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputnn>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputnn>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputnn>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputnn>
>> Fri Oct 22 18:26:00 2010 BA-V-2.outputnn
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputnn>
>> 62534
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputs>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputs>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputs>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputs>
>> Fri Oct 22 18:26:17 2010 BA-V-2.outputs
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputs>
>> 16111
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup>
>> Fri Oct 22 18:26:08 2010 BA-V-2.outputsgroup
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup>
>> 6430
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup1>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup1>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup1>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup1>
>> Fri Oct 22 18:26:08 2010 BA-V-2.outputsgroup1
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputsgroup1>
>> 6430
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputst>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputst>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputst>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputst>
>> Fri Oct 22 18:26:26 2010 BA-V-2.outputst
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/BA-V-2.outputst>
>> 51289
>> copy
>> <http://cc04.cc.umanitoba.ca:7790/util/copy.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/setrmt.outputnn>
>> rename
>> <http://cc04.cc.umanitoba.ca:7790/util/rename.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/setrmt.outputnn>
>> delete
>> <http://cc04.cc.umanitoba.ca:7790/util/delete.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/setrmt.outputnn>
>> download
>> <http://cc04.cc.umanitoba.ca:7790/util/download.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/setrmt.outputnn>
>> Fri Oct 22 18:25:50 2010 setrmt.outputnn
>> <http://cc04.cc.umanitoba.ca:7790/util/edit.pl?SID=838436&file=/local/project00/ummichae/BA-V-2/setrmt.outputnn>
>> 62534
>> 
>> 
>> 
>> _______________________________________________
>> 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
> +43-1-5880115671
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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