Re: [Wien] HF eqivalent to HSEsol
Thank you for your quick reply. On Mon, Dec 21, 2015 at 8:53 PM, kadda AMARA wrote: > Hi, > Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is > equivalent to HSEsol ? > best regards > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] HF eqivalent to HSEsol
Yes it is. On Mon, 21 Dec 2015, kadda AMARA wrote: Hi, Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is equivalent to HSEsol ? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] HF eqivalent to HSEsol
Hi, Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is equivalent to HSEsol ? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] case.qtlup/dn files were empty
Dear Wien2k users, I have done parallel SCF calculations in a cluster (the case.vector_* files are created in a separate scratch folder) and later I was copied the entire folder into a local computer due to memory issues at cluster. After some days, I was copied the entire folder into cluster (the same case.vector_* files are also copied into scratch folder into the cluster ). Although, the x lapw2 -up/-dn -qtl -c -p runs smoothly without error (writing shell script for generating .machines file), the case.qtlup/dn files does not contain any data (0 bytes). Kindly, let me know the possible error in the present DOS calculation. I also tired to run the "x lapw2 -up/-dn -qtl -c -p " by keeping all the case.vector_* files into same parent folder. This gives also give error without running x lapw2. But, this error is connected to location of case.vector_* files which is not seen the earlier run. Kindly, let me know why the case.qtlup/dn files do not contain any data. thanks for your help With regards, venkatesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Spaghetti_ene
Thanks a lot Dr. Elias Assmann and Mr. Kadda Amara for your valuable suggestions. I am running the calculations to fix the problem. Best Regards,,, On Friday, 18 December 2015, 17:07, Elias Assmann wrote: On 12/18/2015 08:27 AM, Adam Bakheet wrote: > I am running a bandstructure calculations on doped Cax(PO4)y compound. > After x spaghetti I got a distorted bandstructure plot. I checked the > case.spaghetti_ene, and the last two columns of some bands appeared > merged together. > Please how can fix this problem? Your help is appreciated. That sounds like the energy numbers got “too large” for the Fortran format they are printed with (or rather, so large that they only just fit into the format). On my installation, a line from case.spaghetti_ene looks like this: 0.41296 0.41296 0.41296 0.0 -48.30905 So apparently you have three-digit negative energies (or even four-digit positive ones!). If this is correct, some suggestions: 1. Do you really want those large energies? Otherwise, just change the energy range. 2. Change the format in the spaghetti source to include a space between the fields. 3. Parse the file in a way so as to account for the fixed format, e.g. using a standard Unix tool (see ‘man cut’): cut --output-delimiter=\ -c 1-40,41- case.spaghetti_ene 4. Dirty hack: Run spaghetti in Rydberg mode instead of eV. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Molecular dynamics using Wien2k
Dear Gavin, Laurence and Peter, Thank you very much for your helpful comments! I will keep my goal as moderate as possible. For my problem, I have to include SOC. I just found a way to compute the force using wien with SOC (it seems Gerhard is also interested in this), though it takes time and nothing is perfect. All I need is to alter Laurence's structure writing routine, so the code runs with a new configuration. I have one more question about the symmetry initialization, if I may. If my system has an inversion symmetry, should I start with a super cell with a symmetric displacement of some atoms to initialize the calculation (init_lapw)? If so, I worry whether the symmetry step would restrict to some symmetry operations but miss some others. Any suggestions are greatly appreciated. Thanks a lot in advance! Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
