Re: [Wien] dstart error in wien2k ver21_1

Hi, Problem resolved. There was configuration issues. Thanks Dr. L. Marks Thanks, A. kumar On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks wrote: > Please read! > > The message says that you cannot ssh to the same machine. This is a setup > issue. Without more information (.machines file)

Re: [Wien] dstart error in wien2k ver21_1

For dstart -p you must have an entry in the .machines file, please read the UG. On Thu, Sep 2, 2021 at 12:30 PM Ashwani Kumar wrote: > Ok, i will check the setup. Thanks. > Settings in *.machine file is > 1: localhost > 1:localhost > granularity:1 > extrafine:1 > > System: intel xeon W

Re: [Wien] dstart error in wien2k ver21_1

Ok, i will check the setup. Thanks. Settings in *.machine file is 1: localhost 1:localhost granularity:1 extrafine:1 System: intel xeon W processor, 12 cores (single processor), 64 gb ram. Regards, A. kumar On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks wrote: > Please read! > > The message

Re: [Wien] dstart error in wien2k ver21_1

Please read! The message says that you cannot ssh to the same machine. This is a setup issue. Without more information (.machines file) nobody can help; they probably cannot help with the information as this is 99% probability an issue of your OS setup, not Wien2k. _ Professor Laurence Marks

[Wien] dstart error in wien2k ver21_1

Hello everyone, Recently, I have upgraded wien2k version (from ver19 to ver21) and OS ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in thread https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html i am getting the error during initialization of

Re: [Wien] dstart error when run 'init_lapw' from terminal

Good to hear that your problem seems to be solved. If you use serial mode "x dstart -p" again and encounter a problem, below is possibly an error message improvement for dstartpara_lapw that one could try.  It's the dstartpara_lapw.patch at:

Re: [Wien] dstart error when run 'init_lapw' from terminal

Thank you all. I use 'init_lapw' and follow all steps. I verify that all necessary files for dstart are generated. I follow Govin suggestion and fgenerate .machines file and execute 'x dstart -p' and I think it solved my problem On 22 February 2018 at 03:15, Gavin Abo

Re: [Wien] dstart error when run 'init_lapw' from terminal

The reason init_lapw uses "-p" for dstart is likely so that the program can autodetect whether or not dstart should run in serial or parallel mode. As shown below, you should see it runs dstart in serial mode just fine without or with "-p": username@computername:~/wien/test$ ls -l total 60

Re: [Wien] dstart error when run 'init_lapw' from terminal

21.02.2018 17:55, Hemza KHERIBOT wrote: I'm testing with Wien2k tying to use terminal for initialization I always get this error:  next is dstart >   dstart  -p  (14:44:25) running dstart in single mode STOP DSTART - Error **  dstart crashed! cat: No match. 0.032u 0.002s 0:00.05 60.0%    

[Wien] dstart error when run 'init_lapw' from terminal

Hi, I'm testing with Wien2k tying to use terminal for initialization I always get this error: next is dstart > dstart -p (14:44:25) running dstart in single mode STOP DSTART - Error ** dstart crashed! cat: No match. 0.032u 0.002s 0:00.05 60.0% 0+0k 0+40io 0pf+0w error: command

Re: [Wien] dstart error in init_lapw

Your problem is in lstart. Tryx lstart again. If the proplem persists, regenerate case.inst: instgen_lapw x lstart Otherwise check compilation of lstart On 02/24/2017 07:58 AM, Yong Woo Kim wrote: Dear Wien2k users, I have recently upgraded Wien2k from version 14.2 to 16.1. After

[Wien] dstart error in init_lapw

Dear Wien2k users, I have recently upgraded Wien2k from version 14.2 to 16.1. After the upgrade I have tried to run a calculation on wurtzite ZnO structure but got the following error during init_lapw. [1m next is setrmt (B [m [1m next is nn (B [m STOP NN ENDS specify nn-bondlength factor:

Re: [Wien] DSTART error

Without more information it is unlikely that anyone can help. How many k-pts, what RKMAX, did you check error files for lapw1, is it the struct you sent earlier? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu

Re: [Wien] DSTART error

i have completed the init_lapw successfully but when i run_lapw then the following error come in to existence. which i have shown through the attached file. so please help me what are the problem in my calculation On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya

[Wien] DSTART error

Dear Sir, currently i have started to work on the double perovskite material. so during initialization i faces some problem with dstart error whose case.struct file has been attached with this mail so please help me to solve this problem. bzwo.struct Description: Binary data

Re: [Wien] DSTART error

I just did a quick "init -b" and saw no problems. What was the issue, without that information I doubt anyone can help. On Tue, Nov 24, 2015 at 3:10 AM, Rajneesh Chaurasiya wrote: > > Dear Sir, > > currently i have started to work on the double perovskite material. so >

Re: [Wien] dstart error

for WIEN2k users *Subject:* Re: [Wien] dstart error ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ http://arxiv.org/abs/cond-mat/9902274v1 ] Hexagonal Coordinates : Rhombohedral Coordinates* Nb (0,0,0) : (0,0,0) Li (0,0,0.28

Re: [Wien] dstart error

...@crimson.ua.edu] Sent: 29 June 2015 22:19 To: A Mailing list for WIEN2k users Subject: Re: [Wien] dstart error ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ http://arxiv.org/abs/cond-mat/9902274v1 ] Hexagonal Coordinates : Rhombohedral Coordinates* Nb (0,0,0) : (0,0,0) Li

[Wien] dstart error

Hello, I am running WIEN versions 13 14.2 on a machine of type amd64 on Debian, ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the case LiNbO3.struct (see attachment) using default settings except for the rkmax which is changed from 7.0 to 5.5 and k-points 1000,

Re: [Wien] dstart error

You structure is very, very wrong -- you have Li-O distances of 0.8 Angstroms. This may not explain everything, but correcting this is important. I very strongly suggest using a viewer to look at the atomic structure you have input, it avoids many problems. On Mon, Jun 29, 2015 at 12:16 PM,

Re: [Wien] dstart error

ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ http://arxiv.org/abs/cond-mat/9902274v1 ] Hexagonal Coordinates : Rhombohedral Coordinates* Nb (0,0,0) : (0,0,0) Li (0,0,0.28): (0.28,0.28,0.28) O(0.049,0.346,0.067) :

[Wien] dstart error- wien2k 2013

Hello, Im working on ternary compound with spinel symmetry using *wien2k 2009* and every thing is gone well. But when I tried to repeat the same calculation with *wien2k 2013*, there is an error just after xdstart ! the error is ROTDEF : no sym operation found ( it is for two atoms) , knowing

[Wien] dstart error

Dear all: I tried to calculate the sample TiC in the userguide to verify the Wien2k_13. However there is always the error in the step dstart like the following: Error in DSTART 'DSTART' - can't open unit: 15 'DSTART' -filename: TiC.in2c 'DSTART' - status: old form:

Re: [Wien] dstart error

This is probably because you are using w2web, always make sure that the complex calculation box is not checked before you do the initialize calc. steps. During the initialize calc. steps, the program will generate case.in2 (non-complex) or case.in2c (complex). If it generates case.in2c, it

[Wien] dstart error

Dear Prof. Peter Blaha and Laurence Marks I am doing calculation with a structure having space group 194. Initially I have faced the problem that atom 1 and atom 3 overlap. I have gone through the mailing list and from the discussion by marks, I have solved the problem. Now in initialization I am

Re: [Wien] dstart error

Dear Prof This tine I have generated only the structure wieh w2web and run in the command line . I am adding the error details: raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to

Re: [Wien] dstart error

14.06.2013 10:27, wasim raja Mondal wrote: Now in initialization I am getting the dstart error. From the dstart error discussion in the mailing list, I have checked that there is no error before dstart forrtl: severe (24): end-of-file during read, unit 81, file

[Wien] dstart error

Dear all, I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w I also attached here structure file Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0];

Re: [Wien] dstart error

Instead of makeprimitive, use makeconventional(s) And please: view the resulting structure On 06/04/2013 08:25 AM, vishal jain wrote: I make a surface Fe(100) using Structgen, Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0];

Re: [Wien] dstart error

Dear Sir, As per your suggestion i use make conventional(s) but showing same error I attached here both error file and structure file Thanks Regards Vishal Jain On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Instead of makeprimitive, use

Re: [Wien] dstart error

Ok. you have at least a Fe(100) surface. Now you have to read what init_lapw tells you and have to act correspondingly. The problem is not in the dstart step, but previously! sgroup writes a new struct file for you and you should accept it ! If not, symmetry complains and you get big

Re: [Wien] dstart error

04.06.2013 10:25, vishal jain wrote: I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 'DSTART' - can't open unit: 15 'DSTART' -filename: Fe1.in2c Dear Vishal Jain, I see that both struct files attached have inversion

Re: [Wien] dstart error

Thank you Sir, On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: 04.06.2013 10:25, vishal jain wrote: I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 'DSTART' - can't open unit: 15 'DSTART' -

[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

Dear Wien users I am trying to do calculations for monoclinic Zr2Ni7 with the following struct file: CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m MODE OF CALC=RELA unit=ang 23.041440 8.877937 15.561901 90.00 90.00 95.83 ATOM -1: X=0.6133 Y=0.2115 Z=0. MULT= 2

[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

You cannot make a calculation with RMT=0.06 bohr for Ni ? I am trying to do calculations for monoclinic Zr2Ni7 with the following struct file: CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m MODE OF CALC=RELA unit=ang 23.041440 8.877937 15.561901 90.00 90.00 95.83 ATOM -1:

[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

Dear Prof. Blaha Thanks for identifying the silly mistake!!! Regards Sanjeev - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, August 22, 2012 4:30:16 PM Subject: Re: [Wien] dstart

[Wien] dstart

Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry),

[Wien] dstart

You have probably confused Angstroms and Bohr units, your In-Se distance is 1.54 Angstroms (do x nn then read case.outputnn). 2012/3/7 ben amara imen imen.benamara5 at gmail.com: Hello!! ? My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of

[Wien] dstart

at urisan.tche.br Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviado: mi?,15 junio, 2011 11:30 Asunto: Re: [Wien] dstart Dears Sorry to bother you but the error is this: Attached the structure be used: 'DSTART' - can't open unit: 15 'DSTART' -filename: 4feoafm.in2c

[Wien] dstart

Dears Sorry to bother you but the error is this: Attached the structure be used: 'DSTART' - can't open unit: 15 'DSTART' -filename: 4feoafm.in2c 'DSTART' - status: old form: formatted When I try to run the following structure appears the

[Wien] DSTART

Dear Users This coming the error: STOP DSTART - Error 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Could someone help me

[Wien] DSTART

Tue 31 May 2011 16:35:23 vandao at urisan.tche.br: This coming the error: STOP DSTART - Error 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w Could someone help me Nobody can. Too small information. Best wishes Lyudmila Dobysheva

[Wien] dstart error for defect calculation

Dear wien2k users, I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a case of one electron being removed from the one hydrogen atom. To do this, I've constructed 2x2x2 supercell and try to follow the instructions described in this paper

[Wien] dstart error for defect calculation

You need H 1 not H1 -- atomic symbols require 2 characters, with additional type in the 3rd (and/or 4th). 2009/7/20 Yurko Natanzon yurko.natanzon at gmail.com: Dear wien2k users, I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a case of one electron being removed from the

[Wien] DSTART Error duiring TiC initialization

Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF calculation, which is exactly same as the value pointed in edit case.insp window - I didn't run x irrep -p or x lapw2 -band -qtl -c -p.

[Wien] DSTART fails for 'mini' trying to treat complex case as real

Dear Wien2k Users, I am running WIEN2k_08.1 (Release 14/12/2007) in a 'mini' mode using the command min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001' In the beginning, I saw a strange error DSTART - Error although dstart runs fine during the initialization