Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana
Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI <vkgudelli at gmail.com>