Re: [SIESTA-L] Pseudopotential generation

Hi Chin-Cheng, Try having the same spacing as in the files that actually work. The format is *very* rigid. The way I do this is the following: I take a pseudo that works and I change the variables to suit my needs, but leaving all previous spacing unaltered. Hope this is clear, Best! Salva.

[SIESTA-L] Pseudopotential generation

Dear SIESTA users, I created an input file of pseudopotential generation for Pb and used the command line "sh ../pg.sh Pb.tm2.inp" in the local folder named Pb. I got the following response, cp: cannot stat `VPSOUT': No such file or directory cp: cannot stat `VPSFMT': No such file or director

Re: [SIESTA-L] Not converged ?

Hi, The variables you want to modify are DM.MixingWeight and DM.NumberPulay. If you can't make the run to converge, then make use of DM.NumberKick and DM.KickMixingWeight. Increasing the temperature might also help. Please have a careful look at the manual for descriptions and default values o

[SIESTA-L] Not converged ?

Hi , All, I just run a cell-variable CG calculation on Pd bulk , and found some stranges . Following is my input file : *SystemName Pd SystemLabel Pd-rlxDZ* *NumberOfAtoms4* *NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 46 Pd %endblock ChemicalSpeciesLabel PAO.Ener

Re: [SIESTA-L] plrho compilation png type error

yes , this is the error related to lib link . On 6/29/06, Orlin Blajiev <[EMAIL PROTECTED]> wrote: Hi, I will appreciate any hints about the error appearing during plrho compilation. Is this some library missing? /usr/lib/libpgplot.so: undefined reference to `png_set_text' /usr/lib/libpgplot

[SIESTA-L] plrho compilation png type error

Hi, I will appreciate any hints about the error appearing during plrho compilation. Is this some library missing? /usr/lib/libpgplot.so: undefined reference to `png_set_text' /usr/lib/libpgplot.so: undefined reference to `png_set_IHDR' /usr/lib/libpgplot.so: undefined reference to `png_set_tR

Re: [SIESTA-L] E_tot < E_KS ?!

Dear Alexander, What type of MD simulation are you doing? Is there any thermostats you use. In case of Nose , and Parinello-Rahman MD runs (unlikely since the volume is constant), E_tot includes other Lagrangian terms in the summation. If you are doing only Verlet type run, your expectation th