[Wien] initso_lapw after SCF with -in1new

2016-04-25 Thread Ulrich Wedig
Dear colleagues, I'm using WIEN2k 14.2. After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw) doesn't interpret the case.in1 file correctly, due to the following reason: write_in1_lapw, invoked with the -in1new switch, writes line 3 of case.in1 free format. E.g. in my case:

Re: [Wien] initso_lapw after SCF with -in1new

2016-04-25 Thread Peter Blaha
Thank's for the report (-in1new is not really recommended in general anymore). I guess the fix is easy and the lines below should do it in make_inso_lapw. # set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13` set numberL1 = `head -$lineint < $filein1 | tail -1`

[Wien] need help

2016-04-25 Thread Rishi Singh
Dear wien users I am interested to calculate the transport properties using BoltzTrap via wien2k. I installed Bolztrap successfully. When we run it in a folder we need some values (given below) for a file named case.intrans which is necessary. Plz help me by telling that from which files we Can

Re: [Wien] need help

2016-04-25 Thread Dr. K. C. Bhamu
Dear Rishi I dont know about below input but at the top: 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 (unchanged) 120.0 (number of valence electrons from case.scf file) Sincerely Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S.

Re: [Wien] FW: Error in lapw1

2016-04-25 Thread Gavin Abo
I also saw no errors during the scf cycles (33 iterations) with your Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed the error that you are getting in version 13.1. On 4/25/2016 6:46 AM, Tarek Hammad

Re: [Wien] FW: Error in lapw1

2016-04-25 Thread Lyudmila Dobysheva
23.04.2016 04:07, Tarek Hammad wrote: I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely " Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7. However, I got this error:

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

2016-04-25 Thread tran
When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we need to identify the positions/number of atoms that

Re: [Wien] which file I can delete

2016-04-25 Thread Dr. K. C. Bhamu
Thank you all for nice explanation. I got the point. Sincerely Bhamu On Mon, Apr 25, 2016 at 12:20 PM, Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Indeed I never use the scf file when I restart a calculation. > Have a nice week > Xavier > > Le 25/04/2016 08:38, Stefaan

[Wien] local coordinate direction

2016-04-25 Thread 徐远骥
Dear everyone: I am doing the band structure with band character plotting. I want plot the Mn atom's dz2 character. As we know, in wien2k the atom's orbital are define in its local coordinate system. In the .struct file, the crystal is Orthorhombic with lattice vector a,b,c and

Re: [Wien] need help

2016-04-25 Thread Rishi Singh
Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 > (unchanged)

Re: [Wien] Boltztrap installtion

2016-04-25 Thread Gavin Abo
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11850.html On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote: Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur,

[Wien] Boltztrap installtion

2016-04-25 Thread Rajneesh Chaurasiya
Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list

Re: [Wien] local coordinate direction

2016-04-25 Thread Peter Blaha
This is most easily clarified when looking into case.scf. Below is an example, similar to yours: As you can read, the requirement for PG 2/m is to have a 2||z, but in the crystal this 2-axis is || to x. Thus the local coordinate system must be such, that the local z-axis points into the

Re: [Wien] which file I can delete

2016-04-25 Thread Gavin Abo
You must use the command restore_lapw -d directory Apparently, your computer works better than ours. I also don't see the case.scf restored unless the script is modified: username@computername:~/wiendata/TiC$ cat $WIENROOT/VERSION WIEN2k_14.2 (Release 15/10/2014)

Re: [Wien] which file I can delete

2016-04-25 Thread Stefaan Cottenier
You must use the command restore_lapw -d directory Apparently, your computer works better than ours. I also don't see the case.scf restored unless the script is modified: The philosophy of restore_lapw is to be able to start a new calculation based on the starting point of a previously

Re: [Wien] FW: Error in lapw1

2016-04-25 Thread Tarek Hammad
Dear Prof. Lyudmila Dobysheva Thanks a lot for your kind reply Yes,the first structure file was the parent compound "without subistitution". I used wien2k 13_1 and Linux ubuntu 14.04 as operating system. In fact, the first file "with no subistitution" did not send error message but that file for