On 11/14/2013 06:55 AM, Suresh A wrote: > CELL_PARAMETERS (alat= 8.68089163) > 0.983405137 0.000000000 0.000000000 > 0.000000000 0.983405137 0.000000000 > 0.000000000 0.000000000 0.632966319
Final cell parameters shows that 100Ry vc-relax calculations conserved symmetry (tetragonal) ! Actually it seems that you achieved your goal. Further Note : Since you only test for two Ekincutoff one cannot further say Ecut=100Ry is enough or unnecessarily large for your system. To make sure for absence of insane oscilations in stress-tensor, you should do a test for a fair interval of Ecut values. However, since you wrote that total energy calculations is converged already for Ecut=50Ry, you can stick with 100Ry, if this is not expensive for your computing sources. Sava? A?DUK Research Assistant Karabuk University Physics Department
