[Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code
Dear Wien2k users, I wish to incorporate vdW forces in WIEN2k calculation. I have read the following paper Computer Physics Communicationshttp://www.sciencedirect.com/science/journal/00104655 , Volume 182, Issue 8http://www.sciencedirect.com/science/journal/00104655/182/8, August 2011, Pages 1657–1662. In this paper authors have mentioned that this code can be used with the WIEN2k code. I have downloaded the noloco code. I didn't found any detail regarding the use of this code with WIEN2k. Can any body please suggest me how to use this code with Wien2k? and at which state of WIEN2k calculation vdW faces will be incorporated. Thanks in advance. With regards, -- Alpa Dashora ___ 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] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code
At the moment you have to do it via xcrysden. In WIEN2k_13 there will be a simple command which creates the required xsf file on the fly. On 06/10/2013 03:08 PM, Oleg Rubel wrote: Dear Alpa, I looked up at the README file for noloco code and quickly scanned trough the paper. It seems that the code is geared towards calculation of a vdW contribution to the total energy. The documentation says that you need *.xsf 3D electron density file as an input. According to the post (http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html) there is a way to save precalculated el. density via XCRYSDEN. This way you can probably make noloco work for Wien2k. However, will you be able to get forces? Probably not. This way you are limited to studying of structures with known geometry. Also, the charge density integration is performed in real space. It is interesting how the result is sensitive to the mesh? In any case it is an interesting attempt. Best regards Oleg On 10/06/2013 4:58 AM, alpa dashora wrote: Dear Wien2k users, I wish to incorporate vdW forces in WIEN2k calculation. I have read the following paper Computer Physics Communications http://www.sciencedirect.com/science/journal/00104655, Volume 182, Issue 8 http://www.sciencedirect.com/science/journal/00104655/182/8, August 2011, Pages 1657–1662. In this paper authors have mentioned that this code can be used with the WIEN2k code. I have downloaded the noloco code. I didn't found any detail regarding the use of this code with WIEN2k. Can any body please suggest me how to use this code with Wien2k? and at which state of WIEN2k calculation vdW faces will be incorporated. Thanks in advance. With regards, -- Alpa Dashora ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] insufficient virtual memory
Dear Dr.Blaha and wien2k users I was trying to do a supercell calculation (hydrogenated graphenewith 64 atoms) within 4×4×2. When I run scf, this message appears: Lapw0 end severe (41): insufficient virtual memory lapw1c unknown lapw1c unknown lapw1c unknown (To be sure, I have searched all the previous emails on this topic, but failed to solve my problem.) I know that RKMAX should be small and NMATMAX large (I increase NMATMAX from 1 to 2 and NUME to 1500). The scf runs without error massage when I decrease RKMAX to 2, but the total energy NOT converge (when I set RMT of H atoms to 0.6, the error remains). Please help me. Thanks a lot Hajar Nejati___ 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] insufficient virtual memory
Dear Hajar, I was trying to do a supercell calculation (hydrogenated graphenewith 64 atoms) within 4×4×2. It is unlikely to run such a job on a single processor. You need to consider a parallel MPI version (see Sec. 5.5 of the UG). Does 4×4×2 refer to the k-mesh? If yes, this is too dense. Most likely you can go with a single k-point. When I run scf, this message appears: Lapw0 end severe (41): insufficient virtual memory lapw1c unknown lapw1c unknown lapw1c unknown (To be sure, I have searched all the previous emails on this topic, but failed to solve my problem.) I know that RKMAX should be small and NMATMAX large (I increase NMATMAX from 1 to 2 and NUME to 1500). The scf runs without error massage when I decrease RKMAX to 2, but the total energy NOT converge (when I set RMT of H atoms to 0.6, the error remains). The purpose of NMATMAX is to prevent the calculation from crashing when the matrix size increases. Wien2k does it by lowering the effective RKmax, which you can find in the *scf file. However, changing NMATMAX is not a solution for this problem. I would also suggest to reduce the disparity between RMTs as much as you can. I hope this will help. Best regards Oleg ___ 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] insufficient virtual memory
dearOleg I mention the points that I think can be benefit to solve my problem: 1. The origin cell has these lattice constant: a=b=2.53 and c=15.0 Angstrom. 2. 4×4×2 refer to the dimensions of supercell while the k-mesh is 24 k-points in irreducible Brillouin zone (9×9×2). 3. I run lapw1 -nmat_only then I saw 14136 in case.nmat_only file (that is greater than 1). So I had to increase NMATMAX to 2 and compile wien2k again and rerun the scf calculation with lower RKMAX (=2). Is there any suggestion except considering a parallel MPI version? (I use .machines file to do parallel calculation) Thanks a lot, again. Best Regards Hajar From: Oleg Rubel oru...@lakeheadu.ca To: wien@zeus.theochem.tuwien.ac.at Sent: Monday, June 10, 2013 1:17 PM Subject: Re: [Wien] insufficient virtual memory Dear Hajar, I was trying to do a supercell calculation (hydrogenated graphenewith 64 atoms) within 4×4×2. It is unlikely to run such a job on a single processor. You need to consider a parallel MPI version (see Sec. 5.5 of the UG). Does 4×4×2 refer to the k-mesh? If yes, this is too dense. Most likely you can go with a single k-point. When I run scf, this message appears: Lapw0 end severe (41): insufficient virtual memory lapw1c unknown lapw1c unknown lapw1c unknown (To be sure, I have searched all the previous emails on this topic, but failed to solve my problem.) I know that RKMAX should be small and NMATMAX large (I increase NMATMAX from 1 to 2 and NUME to 1500). The scf runs without error massage when I decrease RKMAX to 2, but the total energy NOT converge (when I set RMT of H atoms to 0.6, the error remains). The purpose of NMATMAX is to prevent the calculation from crashing when the matrix size increases. Wien2k does it by lowering the effective RKmax, which you can find in the *scf file. However, changing NMATMAX is not a solution for this problem. I would also suggest to reduce the disparity between RMTs as much as you can. I hope this will help. Best regards Oleg ___ 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
