UT theoretical chemistry code forum

thank you for your reply. By the way, if I use the command: “bader CHGCAR”, I will obtain the similar result as presented in the recent work(J. Graciani, Y. Ortega, and J. Fdez. Sanz, Chem. Mater. 21, 1431 (2009).)

I do the job as the instruction given at the site, and I don't know how to get the total number of electrons to check the convergence of core charge. I calcuated one sysmtem (C adsorption on TiO2 (110) surface ), and got the net charge for C is about +1.2|e|, but the previous work presented the net ...

with the lastest version akmc.pl, I also meet the same problem, after minimization, the perl script seems to be finished. I think that there are some problems in akmc.pl, and it can not write the jobs.dat after the minimization. The status is always "submited", maybe this is the reason tha...

I learn from the forum that if one want to do Bader analysis, he must calculate the core charge. I want to know whether the version of vasp 4.6.31 is mandatory.

sorry , I give the wrong INCAR file , but when I correct the images to 1 , I got the same problem ----one image only run one node . Now I think that there must be something wrong with mympich2. Thank you for your reply . Best wishes !!

I use the NEB to calcuate one image with two nodes, the vasp code gives me the warning message following running on 2 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex 01/POSCAR found : 2 types and 6 ions LDA part: xc-table for Pade appr. of Perdew ...