[Wien] a question about geometry optimization on Ca_cmca
zhs064
zhs064 at mail.usask.ca
Thu Jul 10 17:36:11 CEST 2008
Dear Peter & Susanta,
Thank you very much for your replies.
>Have you checked if :LAT is modified the way you want it in the newly
>regenerated struct files ?
Yes, I checked, the lattice constants (:LAT) are just what I wanted.
>Are you just saying, that E-tot has a minimum very close to the original minimun ?
>That would just mean that the previous optimization was ok.
>Or are you saying that a,b,c don't change in the generated struct files ???
I mean the a, b, c don't change in the generated structure files.
>PS: Please remember, x optimize uses by default a file case_initial.struct (if present).
>You need to select manually the proper struct file or copy it to this file
Yes, I noticed this problem, whenever I wanna generate structure files, I always copy the object structure
file to case.struct and case_initial.struct.
Thank you very much!
Yours
Victor
Peter Blaha wrote:
> In principle the procedure you describe looks ok.
>
> Have you checked if :LAT is modified the way you want it in the newly
> renerated struct files ?
>
> > volumes. The question is I found the optimized cell constants don't
> > change and the atomic positions changed
>
> Are you just saying, that E-tot has a minimum very close to the original minimun ?
> That would just mean that the previous optimization was ok.
>
> Or are you saying that a,b,c don't change in the generated struct files ???
>
> PS: Please remember, x optimize uses by default a file case_initial.struct (if present).
> You need to select manually the proper struct file or copy it to this file
>
> zhs064 schrieb:
>
>> Dear Wien2k users,
>>
>> I'm working on Ca_cmca (space group is 64) at high pressure. I got
>> all cell constants
>> and atomic positions from the optimized values generated by the other
>> program. The initial structure file looks like:
>> **************************************************************
>> Title Ca cmca
>> CXY 1
>> MODE OF CALC=RELA
>> 8.435170 8.861303 8.446130 90.000000 90.000000 90.000000
>> ATOM -1: X=0.00000000 Y=0.34493000 Z=0.19252000
>> MULT= 4 ISPLIT=
>> -1: X=0.00000000 Y=0.15507000 Z=0.69252000
>> -1: X=0.00000000 Y=0.84493000 Z=0.30748000
>> -1: X=0.00000000 Y=0.65507000 Z=0.80748000
>> Calcium NPT= 781 R0=.000500000 RMT= Z: 20.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0
>> ***************************************************************
>> I wanna do the optimization on both cell constants and atomic positions
>> with constant
>> volumes. The question is I found the optimized cell constants don't
>> change and the atomic positions changed
>> very small (< 0.001), I think these results doesn't make sense. Anybody
>> can tell me some ideas about them?
>> What I did is the following commands:
>> -- instgen_lapw
>> -- init_lapw (I used PBE -6.0 Ry )
>> -- run_lapw (scf)
>> -- x optimize (actually in this step, I chose "[3] VARY C/A RATIO with
>> CONSTANT VOLUME and B/A (orthorh lattice)"
>> at -4,-2,0,2,4, then at each C/A variation I run "x optimize" again
>> to get 5 B/A variations and renamed them, i.e. chose
>> "[4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)",
>> finally I got 25 structure files)
>> -- I changed the script " optimize.job ", see below.
>> ****************************************************
>> #!/bin/csh -f
>> # Modify this script according to your needs:
>> # Uncomment one of the lines ...
>> # Change run_lapw to runsp_lapw or use different convergence criterium
>> # Change save_lapw -d XXX
>> foreach i ( \
>> Ca_cmca_1_5_boa___0.0_0 \
>> Ca_cmca_1_5_boa___0.0_-4 \
>> Ca_cmca_1_5_boa__-4.0_-4 \
>> Ca_cmca_1_5_boa__-2.0_-4 \
>> Ca_cmca_1_5_boa___2.0_-4 \
>> Ca_cmca_1_5_boa___4.0_-4 \
>> Ca_cmca_1_5_boa__-4.0_-2 \
>> Ca_cmca_1_5_boa__-2.0_-2 \
>> Ca_cmca_1_5_boa___0.0_-2 \
>> Ca_cmca_1_5_boa___2.0_-2 \
>> Ca_cmca_1_5_boa___4.0_-2 \
>> Ca_cmca_1_5_boa__-4.0_0 \
>> Ca_cmca_1_5_boa__-2.0_0 \
>> Ca_cmca_1_5_boa___2.0_0 \
>> Ca_cmca_1_5_boa___4.0_0 \
>> Ca_cmca_1_5_boa__-4.0_2 \
>> Ca_cmca_1_5_boa__-2.0_2 \
>> Ca_cmca_1_5_boa___0.0_2 \
>> Ca_cmca_1_5_boa___2.0_2 \
>> Ca_cmca_1_5_boa___4.0_2 \
>> Ca_cmca_1_5_boa__-4.0_4 \
>> Ca_cmca_1_5_boa__-2.0_4 \
>> Ca_cmca_1_5_boa___0.0_4 \
>> Ca_cmca_1_5_boa___2.0_4 \
>> Ca_cmca_1_5_boa___4.0_4 \
>> )
>> rm Ca_cmca_1_5.struct # NFS-bug
>> cp $i.struct Ca_cmca_1_5.struct
>>
>> # Please uncomment and adapt any of the lines below according to your needs
>> # cp $i.clmsum Ca_cmca_1_5.clmsum
>> x dstart
>> # x dstart -c
>> # run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
>> # runsp_lapw -ec 0.0001
>> min -I -j "run_lapw -p -fc 0.1 -i 200 -NI "
>> # run_lapw -ec 0.0001
>>
>> set stat = $status
>> if ($stat) then
>> echo "ERROR status in" $i
>> exit 1
>> endif
>> # save_lapw $i
>> save_lapw -f -d /home/victor/wien2k_07/Ca_cmca_1_5/final $i
>> end
>> **********************************************************
>>
>> -- I also changed *.inM file, changed the force tolerance form 2 to 0.1
>> mRy/a.u., I found the default value is
>> too high.
>>
>> -- finally I run the script "optimize.job"
>>
>> After the calculations, I got the results as I stated before.
>>
>> Thank you very much!
>>
>> Yours
>>
>> Victor
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
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