[Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.

Dear All, Version 23.2. Using init_lapw -sp -prec 1 For adding the intraband contributions in the optic package. I am running x joint with switch 6 and then noting the plasma frequency. Then I am again running it with switch 4. Then I am adding the plasma frequencies xx and zz in the .inkram

Re: [Wien] Unable to obtain plasma frequency despite GAP =0.

be possible. With warm regards, Pranjal From: Wien On Behalf Of Pranjal Nandi Sent: Tuesday, May 7, 2024 6:29 PM To: 曹迎迎 via Wien Subject: [Wien] Unable to obtain plasma frequency despite GAP =0. Dear Community, Version 23.2 I am doing calculations with init_lapw prec 1 – sp and kgen 1000. In the SCF

[Wien] Unable to obtain plasma frequency despite GAP =0.

Dear Community, Version 23.2 I am doing calculations with init_lapw prec 1 - sp and kgen 1000. In the SCF file I clearly see GAP = 0 (I have shared a part of scf below). Hence, I expect to get a plasma frequency if I change the switch to 6 and run x joint. However, I am not getting any

[Wien] Confusion on starting prec 2 after prec 1 on the same struct file.

Dear All, Hello. Version 23.2 Suppose if I do a calculation with prec 1 and then I save everything that I need (save_lapw). On the same structure I would like to do the same calculations BUT this time with prec 2. In this case, when I run SCF, do I need to delete the old scf files or can I

Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

rounding errors from the output of VASP. Unable to solve after repeated attempts. Are you answering y to the question "Should x=0.6669 ..."? On 04.05.2024 12:12, Pranjal Nandi wrote: > Dear Fabien, > > Thank you. > > But I am getting the following error when I am

Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

x xyz2struct mv xyz2struct.struct case.struct Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached. On 04.05.2024 11:01, Pranjal Nandi wrote: > Dear Community, &g

[Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

Dear Community, I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct. Then I also changed the coordinates to fraction such as 2/3 and 1/3. However, still then I am receiving this warnings and suggestions from sgroup and x symmetry. SPACE GROUP DOES

[Wien] Optics/x joint working only with prec 1 and NOT with prec 2.

Dear Community, Hello. W2K version 23.2. Runing in parallel mode with 10 locahosts. When I run the optics (and x joint) after running the scf with prec 1, everything works fine and I get a proper eloss file. When I do the same thing with prec 2, in the eloss file everything is zero. The

[Wien] Enquiry on the core hole method for optics.

Dear Community Member, I have an enquiry on the core hole electron method for using the optics task. I did the exercise (tutorials) on the MgO and it was easy to follow the steps there as the core state was very limited. However when I am doing the same for HfO, I am confused as to which

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

Sorry Peter, I just realised the mistake. Please ignore my earlier mail. I will try to compile the libxc and wien2k again. With warm regards, Pranjal -Original Message- From: Wien On Behalf Of Pranjal Nandi Sent: Monday, March 25, 2024 4:06 PM To: A Mailing list for WIEN2k users

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

has been moved recently to: https://libxc.gitlab.io/ After download, you have to compile it. Did you do this ? Then you need to configure wien2k in siteconfig properly for using libxc. Am 25.03.2024 um 15:29 schrieb Pranjal Nandi: > Dear All, > > Hello. > > While compiling t

[Wien] Compilation error of Libxc during installation of WIEN2K 23.2

Dear All, Hello. While compiling the 23.2 version, the link mentioned in the pdf (which contains the codes used for the compilation) to install libxc was NOT working (http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz). So I tried to download it from other websites and

[Wien] Possible reasons for not getting plasma frequency.

Dear Community, Hello. Requesting your kind guidance regarding the simulations of LiTiPO4. I have attached the struct file of LiTiPO4. I am using a RKMAX of 8 and have tried with multiple K points from 100-8000. All the convergences were successful without any error (version 21.1, parallelly

[Wien] Basic Question on ELNES.

Dear All, I am a little confused on a basic knowledge. In the ELNES programme where we design the innes file, there is an option to specify either K, L23 edge or put the values of n When I choose L23, the values of n and l are automatically set to n=2 and l=1 . 1. Does it mean that when

Re: [Wien] Verifying if the ghostbands still exists or not (no error received).

IN WF,V-NMT,LIB) Why the hell did you set MaX L to 3 This is complete nonsense. Never touch the original value. Am 13.03.2024 um 14:49 schrieb Pranjal Nandi: > Dear Community, > > Hello. > > I was getting ghostbands error (version 21.1), so I changed the energy > levels

[Wien] Verifying if the ghostbands still exists or not (no error received).

Dear Community, Hello. I was getting ghostbands error (version 21.1), so I changed the energy levels as per the various past online threads and guidelines. After changing the energy levels, I DID NOT receive any errors and the calculations ran fine. However in the scf1, I see that in many

[Wien] Requesting your help in "running qtl in parallel mode"

information. It would be helpful if you could kindly guide me on the right track. Thank you and with regards, Pranjal Nandi Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

quot;. Please look at the small y-scale (Note, such a selective absorption is not possible experimentally) The total eps-xx is very large at low energy, and around 53 eV a sharp peak appears . However, when you cut-off the Fe-3p states (first 12 bands) this peak is gone, which identif

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

Dear Peter, Thanks for the reply. I would like to clarify some misunderstandings. There are two files for which I am doing the simulation, they are for LiFePo4 and LiTi2(PO4)3. (Note the addition of Ti in the second sample) The image I had shared was from Optics. I am discussing both the

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

Dear Peter, Thanks for the reply. I am explaining the steps I did. They are as follows. 1. x nn 2. x sgroup 3. Use struct-file generated by sgroup? (Usually NO, unless WARNINGS appeared above) – No 4. x symmetry 5. Instgen_lapq (with no spin polarisation) 6. x lstart (PBE GGA

[Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

Dear All, Hope you are doing well. I am trying to simulate the eloss data for LiFePo4 and LiTi2(PO4)3. However, despite multiple variations and calculations, I am unable to see the K edge of Li (55 eV) in any of them. Could you kindly suggest if there is something I need to do (read something

Re: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall

Dear Peter, Thanks for sharing and warning us. Could you please tell when will the registration start? Regards, Pranjal Get Outlook for Android From: Wien on behalf of Peter Blaha Sent: Saturday, September 23, 2023 5:28:22 PM To: A

[Wien] Terminal closes automatically and the job terminates.

Dear Member, Hello. My WIEN2k version is 21.1 I am running a simulation on a supercell containing about 300 atoms which I expect to run for days (2 days maybe). Using 500 K points. However, even if I use the nohup command, the terminal automatically closes after an hour or so and the job

Re: [Wien] Volume optimization and Eloss function.

.pdfhttp:/www.wien2k.at/reg_user/textbooks/usersguide.pdf> [2] Slide 22: http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf [3] http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf On 8/17/2023 11:23 AM, Pranjal Nandi wrote: Dear All, I have an is

[Wien] Volume optimization and Eloss function.

Dear All, I have an issue with 2 different parts (not related to each other). They are as follows. 1. I am having a hard time in getting a hcp structure of HfO0.7 (or Hf605 which is close to 0.7). Therefore, what I have done is that I have downloaded the hcp structure of HfPo and

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

. Am 28.07.2023 um 23:40 schrieb Pranjal Nandi: Dear All, Hope you are doing well. I have been repeatedly trying to initialise the attached struct file. However, irrespective of whatever I am trying (even applying x patchsymm), at the end I am getting this error as shown below. It would b

[Wien] Unable to finish init_lapw. X patchsymm is also not helping.

your kind guidance. Thank you in advance. With warm regards, Pranjal _____ Pranjal Nandi PhD Student (AGAUR-FI Fellow), Department of Electronics and Biomedical Engineering, University of Barcelo

Re: [Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.

Dear Peter and Laurence, Thank you for your valuable inputs. I have some followup queries. 1. In the attached CIF file, I want to do DFT simulation on two situations. One when there is excess oxygen and one in less oxygen. However, I am confused as which part of the cif file I should

[Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.

Dear Sir/Madam, Hello. My WIEN2k version is 21.1 I am fairly new to using WIEN2K and have been going through the guidebook as well as running smaller simulations over the last few months. After getting some confidence I am now trying to simulatate oxygen vacancies in HfO to find the optic