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 that the ...

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 ...