[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
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>
> --
> 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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