Re: [Wien] Regarding DFT+U Results

2016-02-24 Thread Elias Assmann
On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote: > I have done it correctly or not. Any help would be highly > appreciated . Here I am attaching the following files case.inorb, > case.indm,case.outputorbup,case.outputorbdn. You explicitly put a U of 0 on atoms 6 and 7. Is that intentional?

Re: [Wien] Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
Yes, I intentionally put the U=0 to print the occupations . On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann wrote: > On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote: > > I have done it correctly or not. Any help would be highly > > appreciated . Here I am attaching the

Re: [Wien] Reg: Critic program

2016-02-24 Thread Peram sreenivasa reddy
Dear Victor, Thank you very much for your replay. I will try the new version as suggested by you. And get beck to you with the results. Thanking you ... On Wed, Feb 24, 2016 at 9:09 PM, Víctor Luaña < vic...@fluor.quimica.uniovi.es> wrote: > On Wed, Feb 24, 2016 at 09:28:52AM +0530,

Re: [Wien] Reg: Errors in the installation of Critic2 program

2016-02-24 Thread Alberto Otero de la Roza
Hi Peram, The WIEN2k mailing list is not the appropriate venue to discuss compilation problems in critic2. Please, contact me using this e-mail address. Best, Alberto * Peram sreenivasa reddy [2016-02-25 09:46:04 +0530]: > Dear wien2k, > > I facing some problem

[Wien] Reg: Errors in the installation of Critic2 program

2016-02-24 Thread Peram sreenivasa reddy
Dear wien2k, I facing some problem while the installation of criti2 program. I downloaded the program form https://github.com/aoterodelaroza/critic2 At the time of installation i am facing error as given bellow. Any body have experience with these type of errors. ifort

[Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time in w2k . The GGA+U DOS results are seems strange . The results are quite different from the PWSCF DOS while the GGA results are very similar in both PWSCF and W2K calculation. I am not sure whether I have

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Peter Blaha
Nobody can help you with this information. You have to tell us exactly what you have done. List explicitly the commands you have used to get the DOS. Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout: Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread tran
You need -orb with lapw1: x lapw1 -up -orb -p x lapw1 -dn -orb -p such that the orbital potential is also included in the Hamiltonian. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation  similar way  what I

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation similar way what I had done for GGA . The PDOS for GGA are well matching with the pwscf PDOS. But GGA+U PDOS generated in w2k looking strange . Here I am providing the command prompts for GGA+U PDOS