Re: [Wien] wien2k workshop

Dear Peter Thanks for the reminder. I submitted an application and asked for the grant which was denied. But I would like to attend the workshop anyways. When will we receive the notification of acceptance. In case I am accepted I need to make arrangements here in advanced and ask for funding.

Re: [Wien] LAPW1 error

Hi That same problem happens to me with version 19.1 and 19.2 for some basic structures (for instance Li Im-3m) using ifort 2018, that doesn't happen with gfortran for version 18 or 19. I do not know why. But when it happens, I use the .machines file and set the omp_global to 1 and run in

Re: [Wien] parallel instalation of Wien2k: elpa, fftw

Hi I have had that issue in the past (with the same fftw version) because MPI was not installed. I installed MPI and the warning did not show up anymore. Regards Dr. Israel Perez Institute of Engineering and Technology Department of Physics and Mathematics, Universidad Autónoma de Ciudad

Re: [Wien] Structure relaxation for WO3 with atomic insertion

s) and compare these minimum with the previous (crude) solution (it should change only little) and compare the energies of the structures. PS: If during the first optimization a nn-overlap, no reasonable step error occurs, use reduce_rmt to reduce the RMTs and continue. Am 14.06.2020 um 23:53 schr

Re: [Wien] Structure relaxation for WO3 with atomic insertion

I just want to study the effect of Li insertion in the optical properties of WO3. But first I have to obtain the atomic positions and lattice parameters after Li insertion in those three structures. So, in particular, I would like to know the steps I have to follow to obtain this information.

Re: [Wien] Structure relaxation for WO3 with atomic insertion

"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu<http://www.numis.northwestern.edu> On Sun, Jun 14, 2020, 14:26 Israel Omar Perez Lopez mailto:israel.pe...@uacj.mx>> wrote: Dear Wien2k

[Wien] Structure relaxation for WO3 with atomic insertion

Dear Wien2k experts I am trying to do structure relaxation for WO3 with Li+ insertion for three different phases: cubic [SG Pm-3m (221)], hexagonal [SG P6/mmm (191)] and monoclinic [SG=P21/n (14)] (no supercell in all cases). For monoclinic I am working with a=13.8066, b=14.2485 and

Re: [Wien] Installation of wienk

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html [10] https://ark.intel.com/content/www/us/en/ark/products/126684/intel-core-i7-8700k-processor-12m-cache-up-to-4-70-ghz.html [11] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf On 8/19/2019 10:00 PM, Israel Omar

[Wien] Installation of wienk

Dear mailing list I have a virtual machine with 20 cores running in linux mint (linux recognizes that the computer has 20 cores divided in two nodes 10 each, however, there is only one physical node). How can I use Wien2k to do parallel calculations in a virtual machine so the parallelization

[Wien] Problems with installation of Wien2k 19.1

Dear mailing list I have been trying to upgrade from wien2k 17.1 to 19.1. Before I had gfortran 5.4 and libxc 4.1.1 and wien2k 17.1 ran fine in linux mint 18.1. So I upgraded to gfortran-9 and to libxc-4.3.4. I also installed intel compiler parallel studio 2019, and downloaded wien2k 19.1

[Wien] Meaning of background charge in case.inm

Hello everyone, I am doing core-hole calculations to get the DOS for hematite and I am removing a core electron from case.in. I know that I have to add this electron to either the valence states in case.in2 or the background charge in case.inm, but I don't understand what is called background

Re: [Wien] Help on Core hole calculations

Hi Pablo, Can you please share with me the whole structure file? What is the multiplicity of each Fe atom? According to Prof Blaha, for core hole calculations I should have MULT=1 for each Fe atom! Thanks From: Wien on behalf of delamora Sent: Sunday, May

Re: [Wien] Help on Core hole calculations

, México D. F. ____ From: Israel Omar Perez Lopez Sent: Thursday, May 16, 2019 7:51:23 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Help on Core hole calculations Dear all I few days ago I sent this email but I noticed that it appears in the mailing list as SING IN ALERT and

Re: [Wien] Help on Core hole calculations

l. Crédito Constructor, C.P. 03940 Del. Benito Juárez, México D. F. ____ From: Israel Omar Perez Lopez Sent: Thursday, May 16, 2019 7:51:23 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Help on Core hole calculations Dear all I few days ago I sent this email but

[Wien] Help on Core hole calculations

Dear all I few days ago I sent this email but I noticed that it appears in the mailing list as SING IN ALERT and since I have not received any reply I thought that perhaps it was considered as a malicious mail. So I decided to send it again through this email account. I apologise if this