<div dir="ltr"><div><div><div><div>Dear Prof Marks and Blaha<br><br></div>I tried to optimize lattice parameter and atomic positions simultaneously using optimization notes of Prof Marks. With the help of Prof. Gavin<br></div>I got respective directories (according to optimization steps) in master directory. <br><br></div><div>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).<br><br>I tried to plot E vs vol and E vs coa.<br><br></div><div>My results are here <br><br></div><div>FOR first case (-4 to 4; 2)<br></div><br>I tried in master directory to plot E vs coa (got
excellent curve and found c\a minimum and corresponding volume).<br>But for E
vs vol I got y=(-m)*x type graph (seems wrong) and there was a NaN problem as below<br><br>You may want to print COA_2.0.outputeos
<br>
Equation of state: EOS2 (PRB52,8064) info 4
<br>
a,b,c,d -25207.964142 7799.418518 -72679.198672
225777.238883
<br>
V0,B(GPa),BP,E0 <b>NaN NaN
NaN
<br></b><br><br>Equation of state: Murnaghan info
5
<br>
E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
<br>
Pressure=B/BP*((V0/V)**BP -1)
<br>
V0,B(GPa),BP,E0 782.5045 77.2720
9.9142 -24928.940603
<br>
vol energy de(EOS2) de(Murnaghan)
Pressure(GPa)
<br>
727.5511 -24928.927199 0.000000
-0.000013 8.249
<b><br>
<br>
<a href="mailto:root@lenovopc:%7E/wien_work/*/COA_2.0#" target="_blank">root@lenovopc:~/wien_work/*/VOL_0.0#</a> finished<br><br></b></div><div><b>Then I increased the range -6 to 10 in step size of 2 and results are as below<br></b></div><div> <br clear="all"></div><div><div><div><div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">root@lenovopc:~/wien_work/*/Gavin#<br> and got the following error<br><br><div class="gmail_extra"><b>For E vs Vol</b><br><br>Equation of state: EOS2 (PRB52,8064) info 0<br> a,b,c,d 0.000000 1.000000 -10.000000 100.000000<br> V0,B(GPa),BP,E0 <b>NaN NaN NaN<br> </b><br> Equation of state: Murnaghan info 0<br> E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6<br> Pressure=B/BP*((V0/V)**BP -1)<br> V0,B(GPa),BP,E0 0.0000 100.0000 5.0000 0.000000<br> vol energy de(EOS2) de(Murnaghan) Pressure(GPa)<br> Sigma: <b> NaN NaN</b><br> <br> Equation of state: Birch-Murnaghan info 0<br> E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]<br> --> eta = (V0/V)**(1/3)<br> Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])<br> V0,B(GPa),BP,E0 0.0000 100.0000 5.0000 0.000000<br> vol energy de(Birch-Murnaghan) Pressure(GPa)<br> Sigma: NaN<br> Murnaghan-data are in Gavin.eosfit<br> Birch-Murnaghan-data are in Gavin.eosfitb<br>press RETURN to continue<br>"tmp", line 4: warning: Skipping data file with no valid points<br><br>plot "Gavin.vol" title "Murnaghan: V0,B(GPa),BP,E0" w p <br> ^<br>"tmp", line 4: x range is invalid<br><br>Do you want a hardcopy? (Y/n)n<br>root@lenovopc:~/wien_work/*/Gavin#<br><br></div><div class="gmail_extra"><b>For Evs coa:</b><br><br>ls: No match.<br>ls: No match.<br> Read 0 points<br> No data to fit <br>"tmp", line 6: error during fit<br><br>Do you want a hardcopy? (Y/n)n<br><br></div>and shows that <b>case.analysis</b> is not found while I have it <br>contents of case.analysis were wrong<br>in 0 files:<br>in 0 files:..........>>>>>>>>>>>problem (I dont not why)<br><br>root@lenovopc:~/wien_work/*/Gavin#<br><br><br></div><br><div>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.<br><br><div>Please give any comments.<br><br></div><div> How I can get E vs coa and E vs Vol curve ?<br></div><div>Optimisez lattice parameter will be in case.struct file in master directory???<br></div><div>As on I got a massgae on w2web interface when my calculations were finished"<br><br>> relaxed structure and results in Gavin.struct, scf, clmsum<br>> relaxation steps summarized in Gavin.scf_mini<br>> stop forces small, minimization stopped"<br></div><div>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).<br></div><br><br></div><div dir="ltr"><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9782911977</span></b></div></div></div></div></div></div></div>
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