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 modify/

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

Usually, you would NEVER edit a cif file, unless you know very well the corresponding rules. You have two possibilities to modify a structure: I 've seen that the cif file is from VESTA. VESTA allows you to remove atoms, create larger cells, Then export it as cif file and import it into

[Wien] ** testerror: Error in Parallel LAPW

Hello, I am able to run serial SCF via SLURM https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01 but when trying parallel https://github.com/miroi/open-collection/blob/master/th

Re: [Wien] ** testerror: Error in Parallel LAPW

Well, the important files (output and error log files from slurm, the dayfile and all error files, .machines) are not present. Also, in this way it is nearly impossible to see which files are recent and which are older ones. The scripts are so complicated, that I cannot follow them Why

Re: [Wien] Calculation of surface state using lmbj potential with SO coupling.

Yes,I have optimized the bulk cell (with PBE) without so or mbj The slab is constructed from the optimized cell. I have generated a supercell 1x1x2 with a vacuum of 40ang and from that a slab of 6ql (quintuple layers) is generated. The space group then changes from 166-R3m to 164-p3m1 keeping the s

Re: [Wien] Calculation of surface state using lmbj potential with SO coupling.

Do you know that your surface model is correct? Is it stoichiometric, a metal, and are the two surfaces the same or different? Is there a dipole? Remember GIGO. --- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu

Re: [Wien] Calculation of surface state using lmbj potential with SO coupling.

Also, 40 Angers vacuum is killing defenceless electrons. I use 1/3 of the cell, roughly 15-20 Angers. --- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to th

Re: [Wien] Calculation of surface state using lmbj potential with SO coupling.

DFT-D3 is a method for van der Waals interactions, which are not well described by GGA or mBJ. It has nothing to do with SO, If you have optimized your system in PBE and it "works", you don't need DFT-D3 (which is anyway often problematic for heavier atoms or TMs). Am 20.06.2023 um 11:02

[Wien] calculation of surface/slab using lmbj potential

Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS.I want to calculate the band structure by considering the van der waals interaction of 6ql topological insulator. Below are the steps I have used for the detailed calculation.Optimized the cell

Re: [Wien] calculation of surface/slab using lmbj potential

Looks ok, beside: Why do you do Init_nl_vdw ??? Am 20.06.2023 um 11:31 schrieb Burhan Ahmed: Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS. I want to calculate the band structure by considering the van der waals interaction

Re: [Wien] calculation of surface/slab using lmbj potential

To include van der waals interaction (van der calculation) On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, wrote: > Looks ok, beside: > > Why do you do Init_nl_vdw ??? > > Am 20.06.2023 um 11:31 schrieb Burhan Ahmed: > > Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and

Re: [Wien] ** testerror: Error in Parallel LAPW

Dear Miro, It is hard to give your a meaningful answer with little info, but I will try my best guess because I needed to set this up recently. I assume that you want to use k-parallel and you don't have mpi. With a serial job you automatically run on a single node. Single node is a physical

Re: [Wien] calculation of surface/slab using lmbj potential

But then you need also to include -nlvdw in run_lapw, (also in the previous bulk optimization. Am 20.06.2023 um 12:08 schrieb Burhan Ahmed: To include van der waals interaction (van der calculation) On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, > wrote:

Re: [Wien] ** testerror: Error in Parallel LAPW

Dear Professor Blaha, thanks, I used PATH variable extension instead of linking; it crashed with the message "Host key verification failed. " Here the content of file /lustre/ukt/milias/scratch/Wien2k_23.2_job.main.N1.n4.jid3009460/LvO2onQg/.machines: 1:lxbk1177 1:lxbk1177 1:lxbk1177 1:lxbk11

[Wien] Difference in DOS and BAND graphics

Dear WIEN2k users, I made optimisation for MnVZrP , i found the equilibrium lattice parameter 6.07 A, I used this lattice parameter in SCF calculation, I copied this SCF file to a new folder and plotted Band and DOS graphs through the interface. In the band graph, there is a gap in the spin down c

Re: [Wien] ** testerror: Error in Parallel LAPW

The "Host key verification failed" is an error from ssh [1]. Thus, it seems like you need to fix your ssh so that WIEN2k can connect to your remote node (in your case below, it looks like the remote node is lxbk1177). It looks like there is an ssh example on slide 10 of the WIEN2k presenta