Dear Felipe Thanks for your help. Yes, I knew and saw that when using relax, the initial and final coordinates will differ. But in my case, the difference is not significant, because the initial coordinates I used are almost optimized. So, the that big difference (3.25eV and 1.64eV) looks unreasonable. It confused me, and I am now wondering ,maybe, my former run LEFT something that effect the following run. If you have time, will you help me to test? And the input file can been seen in the attachment. Thanks.
Best wishes, Tao Junguang Dear Tao Junguang, > order to figure out the reason, I run another one setting > calculation='relax' with the other parameters the same, and I got the > value of 1.64eV, which sounds quite reasonable for DFT. So I am wonder > is any chance that the 'nscf' and 'relax' different so much ? Sure they differ! calculation='relax' request an structural relaxation (i.e. the internal coordinates are optimized). Do your initial and final coordinates differ significantly? In that case, the reason for the differences in the electronic gaps is quite evident. Best regards, Felipe -- Felipe Valencia Hernandez Dipartimento di Fisica G. Galilei Via Marzolo 8 I-35131 Padova, Italy ********* ***** ** *************************.* ****** *********** ** *******o ******* ********* **** ****`- ******* ********* ***** ****** ********** **** ## ***** ***** ## **** ### ***** ### **** #,,, ***,,, ##,,, **,,, _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: test.in Type: application/octet-stream Size: 1314 bytes Desc: test.in Url : /pipermail/attachments/20051103/13bdd8a2/attachment.obj
