[Wien] Problem with SO calculation + ORB(nmod=2)

Hello, After running an SO calculation, I am tried to compute the orbital moments using runsp_lapw -p -so -orb -i 100 -cc 0.0001 and the inputs below. Unfortunately, grep :ORB *scf yielded no output. Thanks for your help. case.indmc: -9. Emin cutoff energy 3number of

[Wien] Error in job submission

Dear users, I am trying to run WIEN2k in a bash environment. My job script is shown below. #!/bin/bash -f #SBATCH -J test1 #SBATCH -o test1.o%j #SBATCH -N 2 #SBATCH -n 16 #SBATCH -p normal #SBATCH -t 2:00:00 rm -fr .machines scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh sed -e

[Wien] Rkmax

Dear users, I would like to know why rkmax is sometimes slightly reduced in case.scf compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97 but rkmax is 8 in case.in1(c). Sometimes the values match exactly. Thank you. ___ Wien mailing

Re: [Wien] lapw2dm error in runsp_c_lapw -eece -so

Hi Gavin, I included the statement if ( $?eece) total_exec lapw2 -c -dn $so $para $vresp $in1orig on line 581 of the script runsp_c_lapw and still got Error in LAPW2DM ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] lapw2dm error in runsp_c_lapw -eece -so

I am trying to run a non-magnetic SO hybrid calculation (runsp_c_lapw -so -eece -i 1250 -ec 0.001 -cc 0.1) in WIEN2k 12 but I always get Error in LAPW2DM in the first step. However I did run the calculation in WIEN2k v83 and had no problems. Could it be that the runsp_c_lapw script has

Re: [Wien] lapw2dm error in runsp_c_lapw -eece -so

Hi Gavin, The solution by Prof. Marks you provided only fixes the -p problem in runsp_c_lapw -eece -p -i 1250 -ec 0.1 -cc 0.1 (the -so flag is absent in this case). When the -so flag is present I get the error that I reported earlier. Thank you.

[Wien] lapw2 -so error

Hello, I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs in case.inso, it runs fine. It only crashes with RLOs for the p orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the

[Wien] runsp_c_lapw and spin-orbit

Dear users, Suppose that I use runsp_c_lapw to constraint the spin magnetic moments to zero (eg. non-magnetic eece calculation). If I add spin-orbit interaction by running initso_lapw, must I treat it as non-spin-polarized (in that case I will not run symmetso) or treat it as spin-polarized (in

[Wien] EECE

Hi, I am trying to run an eece calculation but I always end up with the following error: nattest: Subscript out of range Can you give me some insights about the problem? Thank you.

[Wien] EECE Spin-orbit density of states

Dear Prof. Blaha, Thanks for your reply. I thought SO no longer distinguishes between spin up or spin dn. Therefore x tetra -up x tetra -dn should yield the same DOS output if the atomic index is set to 0 and the qtl column is set to 1 in case.int. In that case does it matter if the system is FM

[Wien] EECE Spin-orbit density of states

Dear users, I ran a EECE calculation with spin-orbit interaction and ended up with a total spin up DOS different from the total spin down DOS, and the difference is quite significantly. In the past, they always turn be equal so I wondering why the difference this time. My commands for generating

[Wien] case.int

Dear user, I have a question about case.int in WIEN2k 12. What does the second and third columns in line 3 in the sample case.int below mean? Per the description, N 0.000 refers to G/L/B broadening (Ry). But isn't that what line 2 is doing. In other words, does one even need line 3 at all? To be

[Wien] symmetso failed to initialize in Hematite job after running eece

Dear Prof. Blaha, There seems to be a bug in WIEN2k 12 when I try to run an SO calculation after first running an EECE calculation on Hematite. Basically this is the problem: Step 1run a usual DFT (non-SO) calculation [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001] Step 2-continue step 1 with

[Wien] symmetso failed to initialize in Hematite job after running eece

Dear Prof. Blaha, Thanks for your reply. You said that when the number of inequivalent atoms/multiplicities change in the course of initializing SO, one has to adapt case.vorbup/dn and in particular case.ineece manually. While it is easy to adapt case.ineece manually, it is not quite clear to me

[Wien] iter. diag and scratch files

Dear users, I am running iterative diagonalization calculations on very big slab at a shared user computational facility. At the end of each run (the max runtime is 48 hours) , I delete the scratch directory (whether or not the job is converged). When I re-start the run, I create a new scratch

[Wien] About EECE SO

Dear users, I have a question about the order in which -so and -eece calculations are run. (a) First -so. In the userguide, the steps are runsp_lapw... (without -so flag)-initso---runsp_lapw -so.. I would like to know if above set of steps is equivalent to any of the two steps

[Wien] optimize.job script for mBJ functional

Dear users, Can someone kindly post the optimize.job script for the Tran-Blaha BJ functional. I am not sure about how to include the intermediate steps following the regular scf run (eg. change NR2V to R2V case.in0, etc.) in the stanadard optimize.job script, while preserving the original PBE-SCF

[Wien] spin-orbit calculation with mbj

Dear users, If I want to perform mbj calculations with s.o. interaction do I first run mbj followed the s.o. calculation or I first run the usual s.o calculations and then switch on mbj.

[Wien] Orbital Polarization

Dear users, I would like to know if it makes sense to include orbital polarization in DFT calculations when spin-orbit interaction is absent. Thank you. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Surface and bulk magnetism

Dear users, I wish to ask a question about about the correspondence between surface and bulk magnetic properties. If the ground state bulk has a particular magnetic property, will the surface (in an arbitrary direction) exhibit the same property. For example, if the bulk is a ferromagnet, will

[Wien] Surface states

Dear All, I wish to ask experienced users the following question: What is a surface state and how can they be best identified in a slab calculation? Thank you. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Total DOS for spin-polarized calculation

Dear users, I wanted to compute the TOTAL DOS for a non-spin-orbit spin-polarized calculation (FM and AFM) so I did the following after scf convergence: x lapw2 -up -qtl x lapw2 -dn -qtl Then I used the following case.int file ++ + Title