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