Re: [Wien] DSTART error
Without more information it is unlikely that anyone can help. How many k-pts, what RKMAX, did you check error files for lapw1, is it the struct you sent earlier? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Nov 24, 2015 21:36, "Rajneesh Chaurasiya" wrote: > i have completed the init_lapw successfully but when i run_lapw then the > following error come in to existence. which i have shown through the > attached file. > so please help me what are the problem in my calculation > > On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya < > rajnano2...@gmail.com> wrote: > >> >> Dear Sir, >> >> currently i have started to work on the double perovskite material. so >> during initialization i faces some problem with dstart error whose >> case.struct file has been attached with this mail so please help me to >> solve this problem. >> >> > > > -- > Thanks & Regards > Rajneesh Chaurasiya > Junior Research Fellow > ABV-IIITM, Gwalior, India > Mob. No. +91-9584499697 > +91-8435727031 > ___ 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] gather_energy
Dear users I am trying to construct the case.energy as an input file for BlotZtraP. My normal calculations were performed in parallel. Now I want to use gather_energy.pl to generate case.energy. Now, how can i run this program. What is the command for doing this? thanks ___ 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] gather_energy
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/25/2015 02:11 PM, emami seyyed amir abbas wrote: > Dear users > > I am trying to construct the case.energy as an input file for > BlotZtraP. My normal calculations were performed in parallel. Now I > want to use gather_energy.pl to generate case.energy. Now, how can > i run this program. What is the command for doing this? I do not remember the usage of Boltztrap, but if you run ‘x joinvec’, that should give you a combined .energy file. HTH, Elias -BEGIN PGP SIGNATURE- Version: GnuPG v1 Comment: Using GnuPG with Icedove - http://www.enigmail.net/ iQIcBAEBAgAGBQJWVenWAAoJEE/4gtQZfOqPdicQAKIJ5lm/THr1HRAwiuY8sO2u /QGR5cRP1GM+Zlvy3nAooASY/C78F5wex0sjMvy1qikw6rBfQrf9B0XJxpY+wd1j NmGGrFExiIt7Qumf3zI0XSPmwzYOa14C/h9YQrhw8Qv+T+hed5OR8CQcaYIzfcRO 3SlTFwnM/p3dcJ84d/xmSAVAOuw07BWgQwarLmoQXTgMFfMpHO7JZ+qP4CoXsLOU 88ZQLkVQ6AdGsQFVrrGeSDZ+nO0zGrEyE51kFW/z7tFRB4Nip2OY2aReWRRigWPd 0BV/0TiG98v+DzmaUZ8a38O9dRV0ciekhJ4S/GHwxPZEw4WHfhYABOnERABpzTue i4nFuOYPIh6I6u5/eVWj9ffEio11fZJbvT7BcOKOV8Gq6EZaGx2xAntdvNTOxJG6 HdT5sYzSPTm32a4uqW4RyiaCs8JEomBJH58SqUnXm2kEbwM1V2fK/3kpQpEk+jrk en2J9uHrq7wB7K84RTJyGDE6SZh9YpExPik8YmEbxDHswhHJ++LqHk64SkiH/VvN kjR3lg22ev6bGM4XEXdpr873NL6PgLXtpzfSGRejiBlG4b7caEYjCW0woKyNV2Kb 1zDsNXiaAnrtTvDIB4FOL+BuxjbVThUO6To7yCiHQS7EaJgEXNBiwcNNU7UfirA0 gukYpFPJ33V3QgLzPgNR =dbjS -END PGP SIGNATURE- ___ 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] band structure of supercell
Hi dear Belaha I carried out anything that you and your coworkers said but I didnt reach to any conclusion aboat my problem, I work with wien2k version 13.1. Is maybe this problem from this version of wien2k? I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I changed the jatom (0 to 1,2,3,4,...) or jtype (1 to 2,3,4,...) or size of heavior plotting (0.2 to 2,3,4,5,...), my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be shown, however I run x lapw2 -p -c -so -band -qtl.My case has 96 atoms with impurity doped it by 3%. my k-point is 350, RmtKmax=8.5 and Gmax=12.5. ___ 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] orbital pot (DFT+U)
Dear users, I have tried to add GGA+U with different U values, but always get the same total energies. The steps that I did are as follows: 1. Do spin-polarized calculation. 2. setup spin-orbit coupling and orbital pot (DFT+U) together. 3. Run This procedure is very simple and straightforward, but I don't know why there is no difference for different U values. Would you please let me know what mistakes I have been making? All my best, Jihoon Park ___ 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] orbital pot (DFT+U)
Did you use run calculation with the -orb flag: runsp_lapw -orb On Wed, 25 Nov 2015, Jihoon Park wrote: Dear users, I have tried to add GGA+U with different U values, but always get the same total energies. The steps that I did are as follows: 1. Do spin-polarized calculation. 2. setup spin-orbit coupling and orbital pot (DFT+U) together. 3. Run This procedure is very simple and straightforward, but I don't know why there is no difference for different U values. Would you please let me know what mistakes I have been making? All my best, Jihoon Park ___ 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] BoltzTraP
Dear users I am trying to obtain transport properties of a magnetic material by BoltZtrap. In case.intrans need to specify the valence electron. Now in spin polarize calculation, the valence electron must split to up and dn or the total valence electron must insert. thanks. ___ 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] About material breaking
Dear All Can we use WIEN2K fto know about breaking point of material? I know to calculate phonon spectrum (using phonopy) for the stability of material but not breaking. Also some information from elastic constant (like C11 = Young Mod.). -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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
