[Wien] Query for optimization

[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
*NaN            NaN            NaN *

Equation of state: Murnaghan                info           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       782.5045        77.2720         9.9142
-24928.940603
         vol       energy         de(EOS2)      de(Murnaghan)
Pressure(GPa)
     727.5511   -24928.927199     0.000000    -0.000013          8.249



* root at lenovopc:~/wien_work/*/VOL_0.0#
<root at lenovopc:%7E/wien_work/*/COA_2.0#> finished*

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

root at 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         0.000000         1.000000       -10.000000       100.000000
 V0,B(GPa),BP,E0
*NaN            NaN            NaN *
 Equation of state: Murnaghan                info           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         0.0000       100.0000         5.0000
0.000000
         vol       energy         de(EOS2)      de(Murnaghan)  Pressure(GPa)
                  Sigma:             *  NaN          NaN*

 Equation of state: Birch-Murnaghan                info           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         0.0000       100.0000         5.0000
0.000000
         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 at 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 at 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*
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