[SIESTA-L] Hybrid functional calcualtion

Dear all, Is there anybody has experience with hybrid functional (PBE0) calcualtion? Could you please tell me how is the performance? Do I use only PBE atom pseudopotential file? Regards, Adrian ___ 雅虎邮箱，您的终生邮箱！ http://cn.m

Re: [SIESTA-L] Comparing energy outputs between siesta andgaussian

I said relative energies, like when you compare a reaction barrier, or energy difference between isomers. Quoting Oleksandr Voznyy <[EMAIL PROTECTED]>: (well converged) SIESTA relative energies should be comparable to other methods, like all electron calculations with gaussian. Etot obtained

Re: [SIESTA-L] Comparing energy outputs between siesta and gaussian

(well converged) SIESTA relative energies should be comparable to other methods, like all electron calculations with gaussian. Etot obtained with different XC potentials are not comparable! So you would definitely not get comparable values with Gaussian.

Re: [SIESTA-L] Comparing energy outputs between siesta and gaussian

I would rather say that the total energy obtained with a pseudo-potential for the core electrons should not be compared with an all-electron energy. The functional chosen should have an small effect compared to the pseudo-potential issue. SIESTA total energies are comparable to SIESTA total energie

Re: [SIESTA-L] Comparing energy outputs between siesta and gaussian

Dear John, One would not expect that total energy obtained by different calculation methods (and different exchange-correlation functional!) will be the same, thus such comparison has no physical sense. I'd rather recommend to compare the measurable physical quantities, i.e. lattice constants or bu

[SIESTA-L] Comparing energy outputs between siesta and gaussian

(Sorry if this is being received a second time. I have just been added to this list and have had difficulty getting this message sent.) I am very new to Siesta, and I just ran a test job for a single Lithium atom. I compared the energy outputs with results that I got from single point calculations

[SIESTA-L] comparing energy outputs between siesta and gaussian

I am very new to Siesta, and I just ran a test job for a single Lithium atom. I compared the energy outputs with results that I got from single point calculations from gaussian. HF/STO-3G (Gaussian): -7.38 Hartrees (-200.38 eV) B3LYP/6-31G* (Gaussian): -7.49 Hartrees (-203.813 eV) But when I run

[SIESTA-L] PP generation

Dear Siesta community, I treid to generate some PP for Zr and Hf with Atom program. I wanted to include semicore electrons and tried to make PP for Hf with the following valence configration: 5s2 5p6 6s2 5d2 but it seems that At

[SIESTA-L] rcond too small

Dear Siesta community, I treid to generate some PP for Zr and Hf with atom program. I got the PP files but in the output of Atom program I encountered the following message: “rcond too small” I tried different matching radius in gen