[Wien] optimizing atomic positions

Dear WIEN2k users,Hi,I have  optimized the atomic positions for the supercell with 54 atoms  following the procedure in the UG as follows:== generate struct fileinit_lapwedit case.inm put MSR1a run_lapw -fc 1 -min=== After

Re: [Wien] wien2wannier interface

On 03/10/2015 10:09 AM, wasim raja Mondal wrote: *xsfAll.sh subdir_final* If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer part of that. The new version of wplot2xsf can convert all your plots in one step. ___ Wien mailing

[Wien] error in wannier function plotting with wien2wannier

Dear Ellias, I have a doubt thet my mail is sent or not. I am sending you again. I am facing following problem My case is subdir_final. I am able to produce the following *write_wplotdef subdir_final* *write_wplotin subdir_final*

[Wien] Plotting momentum resolved density of states

Dear users and developers, How can I plot the density of states as a function of different symmetry points in the Brillouin Zone? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),

Re: [Wien] optimizing atomic positions

What is says is what you have to do. Your RMT's are too large (user error) for the minimization to finish. Check by looking at your structure with some viewer (there are many) what the atom-atom distances are, and as needed reduce the RMTs. Beware that sometimes the issue is that you have an

[Wien] Problems with hybrid calculations: case.vectorhf_old file missing

I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12

Re: [Wien] wien2wannier interface

On 03/09/2015 04:52 PM, wasim raja Mondal wrote: Hi Ellias, Thanks. In 1.0 version when I am using write_inwf , it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must be given This is a question that the ‘-h’ switch of write_inwf (or the

Re: [Wien] wien2wannier interface

On 03/09/2015 06:54 PM, wasim raja Mondal wrote: Hi, In wein2k_14 version, wannier90 also compiled with wien2k? At the stage of wanner90.x -pp I am getting this error /home/wien2k_14_installation/wannier90: line 156: wannier90.x: command not found 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io

Re: [Wien] wien2wannier interface

Dear Ellias, Thanks. yes that issue is solved. I am facing problem which is described below My case is subdir_final. I am able to produce the following *write_wplotdef subdir_final* *write_wplotin subdir_final* *prepare_plots.sh

[Wien] Problems with hybrid calculations: case.vectorhf_old file missing

I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12