Re: [Wien] query on optimization

2018-02-10 Thread Dr. K. C. Bhamu 
Dear Prof. Gerhard and other,

Sorry for the delay in response. One of our members already discussed this
on the mailing list so I was doing some test to make sure about the
authenticity of the calculation.


The origin of the issue is from this thread:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17059.html

As the matter was to see a significant effect of the procedure of
optimization on band gap. So, before answering all of your questions, in
below link please have a look here for the system and other details
(experimental data are taken from JACS paper):

https://docs.google.com/viewer?a=v=sites=ZGVmYXVsdGRvbWFpbnxiaGFtdWNtc2x8Z3g6NGYzMGM0M2IzZjc1ODYyYQ

In above link, I have provided some test from two approaches, port
(min_lapw -j "run_lapw ")  and MSR1a (run_lapw -min) on two
structure one for 10K and other at 300K.



Your Que 1.
what does it mean
" the program do not produce the exact relaxed structure on the optimized
lattice parameter" ?

Ans.

Lets say I am doing optimization for -10, -5, 0, 5, 10: (in %). The
optimize.job script takes all deformed structure (at different volumes) one
by one and after optimization at the particular deformed structure it saves
it with some name (say VolXX_default.*, where "XX" stands for %vol and "*"
stands for all files at respective volume).

The last  VolXX_default.* among five will be from the one we put at the
last in optimize.job.


So the script gives us five optimized files at five specified volumes but
the optimized lattice parameters may or may not be from the one that the
script produced.

Most of the time we get the optimised lattice parameters in between any two
deformed structures (say between 0% and 2.5% or -2.5% and 0%).

So, the optimize.job file will not produce a structure file with printed
optimized lattice parameters instead it gives at the end after some
processing!!

Now, I come to relaxed positions:  When the optimization finishes, it
leaves the relaxed case.structure from last deformed structure (here it is
from 10% vol change).

So if we say that case.struct file is the final relaxed structure after
optimization finishes, it seems wrong to me as this is one which relaxed at
10% vol changes. #I may be wrong!!



Q. 2
what is wrong ?
how did you decide that it is wrong ?
[This question comes from bottom of this thread:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17072.html ]

Ans. It is believed that the simultaneous optimization of positions and
lattice parameters a good approach but as my results vary at the way I
proceed so I am having doubt for the present case. Although for my previous
results were not varied much (ABO2 type system).



Q.3:


where do you have your initial parameters from ?

Ans. data are in above link and taken from JACS paper.


#---

>From the data provided in the link, for low temperature (at exp parameter
at 10K), I am getting slightly overestimated lattice parameters (~0.03 Ang)
while for high temperature (300K) I am getting slightly underestimated
lattice parameters (~0.1 Ang). All calculations were performed with
PBESol.

If I do optimization without relaxation then the optimized lattice
parameters are underestimating the Exp. parameters by ~0.01 Ang. only and
Bulk modules was ~20 GPs wherein the present case it is ~10GPa.

1. So from my answer to Qes 1, I am not sure that the optimize.job gives us
final relaxed structure instead it only give optimized lattice parameter
and we need to do relax our initial structure at these optimized lattice
parameters during scf.

2. What is the best way to optimize the unit cell parameters (in this
present case only) and to proceed to scf as here we see that bulk module
also vary significantly in addition to the bandgap when we optimize with
relaxation and without relaxation!!

I apologize if I make this draft a little bit longer but it is to make a
clear understanding.


Please let me know what additional information I can provide you!


Thanks and regards

Bhamu




On Fri, Feb 9, 2018 at 12:10 PM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

>
>
> read the last question first !
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 9. Februar 2018 06:24
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] query on optimization

Re: [Wien] query on optimization

2018-02-08 Thread Fecher, Gerhard 
what does it mean
" the program do not produce the exact relaxed structure on the optimized 
lattice parameter" ?

what is wrong ?
how did you decide that it is wrong ?

where do you have your initial parameters from ?

what material do you calculate ?

read the last question first !


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Freitag, 9. Februar 2018 06:24
An: A Mailing list for WIEN2k users
Betreff: [Wien] query on optimization

Hello,

This is in continuation to my previous email. As I got unusual trend in band 
gap so this is just to verify the procedure: I do not want to make any mistake!!

For an optimization of  system having SG = 225 with at five volumes, say -10, 
-5, 0, 5 10% with: min_lapw -j "run_lapw -cc 0.0001 -ec 0.1 -fc 0.1 -p" I 
got nice parabola and optimized lattice parameter.

>From here, we can not take relaxed structure and we only can take optimized 
>lattice parameters as the program do not produce the exact relaxed structure 
>on the optimized lattice parameter.


If it is not giving the final relaxed structure at optimized lattice parameter 
then  what is the mean of relaxing the structure during optimization?


Using the optimized lattice parameter, do we need to relax the structure during 
scf (say with any suitable -vxc)?  #I would say, yes!!



regards
Bhamu









Dr. K. C. Bhamu
National Postdoctoral Fellow,
Physical and Materials Chemistry Division
Mob. No.  +91-9975238952
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[Wien] query on optimization

2018-02-08 Thread Dr. K. C. Bhamu 
Hello,

This is in continuation to my previous email. As I got unusual trend in
band gap so this is just to verify the procedure: I do not want to make any
mistake!!

For an optimization of  system having SG = 225 with at five volumes, say
-10, -5, 0, 5 10% with: min_lapw -j "run_lapw -cc 0.0001 -ec 0.1 -fc
0.1 -p" I got nice parabola and optimized lattice parameter.

>From here, we can not take relaxed structure and we only can take optimized
lattice parameters as the program do not produce the exact relaxed
structure on the optimized lattice parameter.


If it is not giving the final relaxed structure at optimized lattice
parameter then  what is the mean of relaxing the structure during
optimization?


Using the optimized lattice parameter, do we need to relax the structure
during scf (say with any suitable -vxc)?  #I would say, yes!!



regards
Bhamu









Dr. K. C. Bhamu
National Postdoctoral Fellow,
Physical and Materials Chemistry Division
Mob. No.  +91-9975238952
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[Wien] Query for optimization

2015-09-23 Thread Dr. K. C. Bhamu 
Dear Prof Marks and Blaha

I tried to optimize lattice parameter and atomic positions simultaneously
using optimization notes of Prof Marks. With the help of Prof. Gavin
I got respective directories (according to optimization steps) in master
directory.

I took two case one is for range -4, -2, 0, 2, 4  and another is for -6 to
10 in steps of 2 (I increased range in second case because for first case
the obtained curve was on parabolic on positive side).

I tried to plot E vs vol and E vs coa.

My results are here

FOR first case (-4 to 4; 2)

I tried in master directory to plot E vs coa (got excellent curve and found
c\a minimum and corresponding volume).
But for E vs vol I got y=(-m)*x type graph (seems wrong) and there was a
NaN problem as below

You may want to print COA_2.0.outputeos
 Equation of state: EOS2 (PRB52,8064)info   4
 a,b,c,d-25207.964142  7799.418518-72679.198672
225777.238883
 V0,B(GPa),BP,E0
*NaNNaNNaN *

Equation of state: Murnaghaninfo   5
 E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
 Pressure=B/BP*((V0/V)**BP -1)
 V0,B(GPa),BP,E0   782.504577.2720 9.9142
-24928.940603
 vol   energy de(EOS2)  de(Murnaghan)
Pressure(GPa)
 727.5511   -24928.927199 0.00-0.13  8.249



* root@lenovopc:~/wien_work/*/VOL_0.0#
 finished*

*Then I increased the range -6 to 10 in step size of 2 and results are as
below*

root@lenovopc:~/wien_work/*/Gavin#
 and got the following error

*For E vs Vol*

Equation of state: EOS2 (PRB52,8064)info   0
 a,b,c,d 0.00 1.00   -10.00   100.00
 V0,B(GPa),BP,E0
*NaNNaNNaN *
 Equation of state: Murnaghaninfo   0
 E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
 Pressure=B/BP*((V0/V)**BP -1)
 V0,B(GPa),BP,E0 0.   100. 5.
0.00
 vol   energy de(EOS2)  de(Murnaghan)  Pressure(GPa)
  Sigma: *  NaN  NaN*

 Equation of state: Birch-Murnaghaninfo   0
 E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP +
(eta**2-1)**2*(6-4*eta**2)]
--> eta = (V0/V)**(1/3)
 Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
 V0,B(GPa),BP,E0 0.   100. 5.
0.00
 vol   energy de(Birch-Murnaghan)  Pressure(GPa)
  Sigma:   NaN
 Murnaghan-data are in Gavin.eosfit
 Birch-Murnaghan-data are in Gavin.eosfitb
press RETURN to continue
"tmp", line 4: warning: Skipping data file with no valid points

plot "Gavin.vol" title "Murnaghan: V0,B(GPa),BP,E0" w p
^
"tmp", line 4: x range is invalid

Do you want a hardcopy? (Y/n)n
root@lenovopc:~/wien_work/*/Gavin#

*For Evs coa:*

ls: No match.
ls: No match.
 Read 0 points
 No data to fit
"tmp", line 6: error during fit

Do you want a hardcopy? (Y/n)n

and shows that *case.analysis* is not found while I have it
contents of case.analysis were wrong
in  0 files:
in  0 files:..>>>problem (I dont not why)

root@lenovopc:~/wien_work/*/Gavin#



In your notes you mentioned to copy some files in respective directories
(bottom of page 9), I could not understand in which directory I I copy the
files from VOL_0.0 directory.

Please give any comments.

 How I can get E vs coa and E vs Vol curve ?
Optimisez lattice parameter will be in case.struct file in master
directory???
As on I got a massgae on w2web interface when my calculations were finished"

>   relaxed structure and results in Gavin.struct, scf, clmsum
>   relaxation steps summarized in Gavin.scf_mini
>   stop forces small, minimization stopped"
I am enclosing here with my case.struct file with rmt reduction of 7% (for
-4 to 4 range it was with 5 % rmt reduction).








*Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*


AgScO2_original.struct
Description: Binary data
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