[Wien] Serial installation of WIENNCM

Dear all, I am not able to install(serial installation) WIENNCM package in my system. To compile the WIENNCM I have used the following OPTIONS file , current:FOPT:-FR -mp -w -I/opt/intel/mkl/include current:FPOPT:-FR -mp -w -I/opt/intel/mkl/include

Re: [Wien] Serial installation of WIENNCM

08.09.2015 09:27, Bramhachari Khamari wrote: I am not able to install(serial installation) WIENNCM SRC_dstart/compile.msg:ifort: error #10236: File not found: 'cputim.o' In some packages there were no this subroutine added, and I took it from directories of WIEN2k. It is in many

Re: [Wien] berryPI

That seems to be the case (http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=140). If both structures possess the inversion symmetry, it will be pointless to calculate polarization. Oleg > On Sep 8, 2015, at 03:48, Fecher, Gerhard wrote: > > I thought that

[Wien] How do calculate αopt by εxx≈εyy ≠ εzz?

Dear Prof.Blaha & Tran I have calculated static dielectic functions by YS-PBE0 approximation according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp)) , But static dielectic functions in my case (KTiOPO4) have different values in 3 directions(εxx≈εyy ≠ εzz). How do calculate

[Wien] WC-GGA is agree more than PBE to experimen??

Dear Prof.Blaha I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. The purpose of my calculations is to get quantity structure and optic. I am running of KTiOPO4

Re: [Wien] berryPI

To address your questions... > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it > helped me very much. So I conclude to calculate the difference in > polarization, two structures that at least one of them should not be > centrosymmetric are needed, Is it correct? That’s

[Wien] mailing list

Hi, I would appreciate it if you could kindly unsubscribe me from the Wien2k mailing list. Thanks and Regards, Suvadip Das. -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] SOC

Your question two answers your question one Answer to 2 is, yes, but take care that it is converged with respect to k points and Rkmax Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known

Re: [Wien] How do calculate αopt by εxx≈εyy ≠ εzz?

Of course the average of epsilon. Am 08.09.2015 um 21:54 schrieb Marzieh Gh: Dear Prof.Blaha& Tran I have calculated static dielectic functions by YS-PBE0 approximation according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp)) , But static dielectic functions in my case (KTiOPO4)

Re: [Wien] berryPI code

I tried to implement this run this command :x w2w -up -so but I again faced the following error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source w2wc 0042E242 almgen_ 120

Re: [Wien] berryPI code

I afraid you need to dig into the source code of w2w and see what is going on in these lines. Oleg > On Sep 8, 2015, at 17:57, nilofar hadaeghi wrote: > > I tried to implement this run this command :x w2w -up -so > but I again faced the following error: > > forrtl:

Re: [Wien] berryPI

I would like to add that EuTiO3 seems to be a multiferroic compound with ground state being antiferromagnetic- paraelectric system (I4/mcm). Then, under some compressive or tensile epitaxial strain, several types of transition is possible (For example, antiferromagnetic- ferroelectric or

Re: [Wien] berryPI

符徳勝 2015/09/09 1:39、nilofar hadaeghi のメッセージ: > I really appreciate your help. > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it > helped me very much. So I conclude to calculate the difference in > polarization, two structures that at least

Re: [Wien] Energy vs Volume is linear!

It looks like it is starting to curve at the volume of 10575.3364. So you probably need calculations at smaller volumes. On 9/8/2015 7:43 PM, Marzieh Gh wrote: Dear Prof.Blaha & Tran I have calculated optimization of supercell (1*1*2). But Energy vs Volume is linear! case.outputeos:

[Wien] Energy vs Volume is linear!

Dear Prof.Blaha & Tran I have calculated optimization of supercell (1*1*2). But Energy vs Volume is linear! case.outputeos: 10575.3364 -88567.151612 11162.8553 -88566.366642 12925.4112 -88561.471064 11750.3745 -88565.095045 12337.8929 -88563.437182 Is this normal? If

[Wien] SOC

​dear users I am trying to calculate band structure in the presence of spin-orbit interaction.Now i have an elementary question about this.I read mailing list but i could not find my answer. I am a little bit confused. 1- Does the magnetization direction(specified in .inso) effect on band

[Wien] Difference in DOS (LDA+U) between ver.09.1 and ver.14.2

Dear Wien users, I calculated DOS of a perovskite-type oxide, LaCoO3(R-3C). For simple spin-polarized calculation, I got substantially the same DOS output with WIEN2k ver.09.1 and ver.14.2 using the same input parameters. But when I used LDA+U(SIC) method to improve the description of Co 3d