Re: [Wien] optimization for 225 (cubic) space group

Thank you Dr. Tran Yes, I took only 6x6x6 k-mesh for optimization. I will test it further for 8x8x8, 10x10x10 On Fri, May 5, 2017 at 1:00 AM, wrote: > Hi, > If the SCF calculations were done with a value for a parameter (e.g., > RKmax, number of k-points or energy convergence criteria) that w

Re: [Wien] optimization for 225 (cubic) space group

Hi, If the SCF calculations were done with a value for a parameter (e.g., RKmax, number of k-points or energy convergence criteria) that was not good enough, then this may introduce some noise such that the Murnaghan EOS can not fit perfectly the data and, therefore, leads to an optimised lattice

Re: [Wien] optimization for 225 (cubic) space group

Hii, I do not see file. Please attached them. Bhamu > On Fri, May 5, 2017 at 12:04 AM, fatima DFT wrote: > >> Dear All, >> I finished an optimisation for 225 space group with -15% to 25% volume >> change. >> >> If I plot the optimization cure for different vol parameters, I see the >> shape

Re: [Wien] optimization for 225 (cubic) space group

Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Fri, May 5, 2017 at 12:04 AM, fatima DFT wrote: > Dear All, > I finished an optimisation for 225 space group

[Wien] optimization for 225 (cubic) space group

Dear All, I finished an optimisation for 225 space group with -15% to 25% volume change. If I plot the optimization cure for different vol parameters, I see the shape of ENE vs. Vol curve changes and the optimised lattice parametes also changes (at third digit). If I plot the curve for -15 to 25%

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

It appears I did a mistake while initializing the run, sorry for not confirming the error before sending my post. I tried it again and it went went. Thank you very much for your care Tran. O A Yassin Sent from Outlook From: Wien on

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

What is the error message when mBJ+soc crashes? On Thursday 2017-05-04 15:30, Osama Yassin wrote: Date: Thu, 4 May 2017 15:30:01 From: Osama Yassin Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

Thank you for your care. I shall remain waiting the corrections. Another query: I saw some posts in which colleagues say they could do mBJ+soc calculations e.g. http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html When I tried mBJ+soc Lapw0/lapw1 crash on the 2nd iter

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

I can confirm the problem. It comes from our change of the weight files and there is a factor of two missing in joint, as joint "does not know" that it comes from a SO calculation. We will fix this and I let you know when it is ready. On 05/04/2017 08:14 AM, Osama Yassin wrote: Dear Prof Bl

Re: [Wien] Maximum value of RK_max

It depends somehow on RMT_min (the radius of the smallest sphere in your system). In any case, 10 should be the largest meaningful value. FT On Thursday 2017-05-04 11:09, Chukwuemeka Okoye wrote: Date: Thu, 4 May 2017 11:09:40 From: Chukwuemeka Okoye Reply-To: A Mailing list for WIEN2k users

[Wien] Maximum value of RK_max

Dear Wien Users/Developers, Just to know whether a value of RK_max greater than 5-9(10 for example) is meaningful or acceptable for APW +lo calculation. Thanks. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeri

[Wien] Maximum value of RK_max

Dear Users, Just to know whether a value of RK_max greater than 5-9(10 for example) is meaningful or acceptable for APW +lo calculation. Thanks. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka,

Re: [Wien] DOS of slab

Assuming that you meant this to be a question, and that nobody answered up to now: If you want a plot of some partial DOS for a bulk crystal, you select an atom in the unit cell and possibly some orbital. Now you want to calculate the partial DOS of the topmost layer ... did you try (to underst