[Wien] error in monoclinic optimization

[wasim raja Mondal]

Dear wien2k experts,
                                I am doing optimization of monoclinic
structure. I am getting  error.

             Firsrt attempt: I did reduction of RMT of 9% in initialization
and give 1% change of mono clinic optimization. I got error in 11 th
structure.

            Second attempt: I did 1% reduction of RMT and 0.5% change in a
in monoclinic optimization. I got error in 11 th structure.

             third attempt: I did 5% reduction of RMT in initialization and
give 1% change in monoclinic optimization. I got error in 11 th structure.


             Every time I am getting same error which is given below:

           final_cal.vnsup -> ./final_cal_mon__10.0_default.vnsup
   final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
   final_cal.r2v -> ./final_cal_mon__10.0_default.r2v
   final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./final_cal_mon__10.0_default

running dstart in single mode
DSTART ENDS
5.8u 0.0s 0:05.86 99.6% 0+0k 0+31328io 0pf+0w
0.5u 0.0s 0:00.60 98.3% 0+0k 0+16872io 0pf+0w
clmextrapol_lapw has generated a new final_cal.clmsum
hup: Command not found.
 LAPW0 END
SECLR4 - Error

>   stop error
ERROR status in final_cal_mon__11.0





Regards
wasim










On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal <wasimr.mondal at gmail.com>
wrote:

> Dear Gavin,
>                    As you suggested I tried with two possibilities.
>
>
> Previously I did reduction of RMT 9% in intialization and give 1% change
> of a in the mono clinic optimization. I got error 11 th structure.
>
> second attempt: I did 1% reduction of RMT and 0.5% change in a in
> monoclinic optimization . I got error in 11 th structure.
>
> third attempt: I did 5% reduction of RMT in intialization and give 1%
> change in a in monoclinic optimization. I got error in 11 th structure.
>
> If you have any suggestion, help me.
>
> Regards
> wasim
>
>
>
> On Tue, Apr 7, 2015 at 9:18 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>>  The SECLR4 error can be due to a problem with the struct file [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html
>> ].  In your case, it seems to be for the struct file of the 11th
>> structure.  Since you are changing the structure for the optimization, the
>> change to the structure may be too much.  If the problem is due to bad RMT
>> values, you may have to adjust the RMT values of the initial structure so
>> that you have good RMT values for all structure changes.  If the problem is
>> because the structure has been distorted too much, you could start over
>> with the initial structure and see if a smaller structure change like 0.1%
>> or 0.5% will work instead of 1%.
>>
>>
>> On 4/7/2015 2:05 AM, wasim raja Mondal wrote:
>>
>>   Dear wien2k user,
>>                             I am doing monoclinic optimization option 7.
>> I have chosen uption 7, structure 15 and change as 1%. It has run upto 10
>> structure then it stopped with the following error message:
>>
>>             final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
>>    final_cal.r2v -> ./final_cal_mon__10.0_default.r2v
>>    final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn
>>
>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
>> scf, struct and input files saved under ./final_cal_mon__10.0_default
>>
>> running dstart in single mode
>> DSTART ENDS
>> 5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w
>> 0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w
>> clmextrapol_lapw has generated a new final_cal.clmsum
>> hup: Command not found.
>>  LAPW0 END
>> SECLR4 - Error
>>
>> >   stop error
>> ERROR status in final_cal_mon__11.0
>>
>>
>>
>>
>>  Regards
>>  wasim
>>
>>
>> _______________________________________________
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>>
>>
>>
>
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