Re: [Wien] [Solved] Unmatched from x_lapw

2016-12-28 Thread Dr. K. C. Bhamu
Thank you Gavin the "unmatched" message has gone. Sincerely Bhamu On Wed, Dec 28, 2016 at 6:32 PM, Gavin Abo wrote: > No, you do not need to recompile. That is because x_lapw is a C shell [ > https://en.wikipedia.org/wiki/C_shell ] script. > > It should be easy to

[Wien] case.scfdmup': No such file or directory

2016-12-28 Thread Dr. K. C. Bhamu
Dear Users When I am running a CuInO2 case. I finished runsp_c_lapw without any problem (with -sp switch), then I included case.indm and case.inorb in the pwd and initialized the mbj case. I am getting the following error; Previously I was not getting in Wien2k_14. I am enclosing here struct

Re: [Wien] case.scfdmup': No such file or directory

2016-12-28 Thread Laurence Marks
I am pretty certain this is not a real error. For runsp_c only one spin is needed, the other does not matter as it is the same. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] case.scfdmup': No such file or directory

2016-12-28 Thread Dr. K. C. Bhamu
Thank You Prof. Marks I was worrying and wasted much time. Now, I can proceed for the calculation. Sincerely Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952

Re: [Wien] Optic error

2016-12-28 Thread GOUTAM KUMAR GUPTA
I am using WIEN2k_13. On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha wrote: > Is this with WIEN2k_13 or WIEN2k_16 ?? > > If it is WIEN2k_16, I'd need your struct file (sent to my private email). > > Regards > > > On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: >

[Wien] Unmatched from x_lapw

2016-12-28 Thread Gavin Abo
In case others encounter the same problem, an Unmatched ". error appeared in WIEN2k 16.1 during the scf cycles when using run_lapw or run_lapw -p (k-point parallel mode), which appeared just before CORE END on a computer. The source of the error was tracked down to x_lapw. An echo is used to

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-28 Thread Peter Blaha
Sorry, I sent the wrong file. The attached version should be better. Together with my changes in SRC_kgen and the increased parameters in SRC_spaghetti/param.inc and recompilation of wn_readbands.f as suggested by Dr. Kroeker, I could run a fs-render test with 100 k-points in the fbz.

Re: [Wien] Unmatched from x_lapw

2016-12-28 Thread Dr. K. C. Bhamu
Thank you Gavin, I am also getting same message on Ubuntu 16.04. I see only one change, you replaced "l" by "1" in line number 2583. Should we recompile all lapw* after this change? Sincerely Bhamu On Wed, Dec 28, 2016 at 1:44 PM, Gavin Abo wrote: > In case others

Re: [Wien] Unmatched from x_lapw

2016-12-28 Thread Gavin Abo
No, you do not need to recompile. That is because x_lapw is a C shell [ https://en.wikipedia.org/wiki/C_shell ] script. It should be easy to apply x_lapw.patch, for example, in a terminal: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ wget

Re: [Wien] Compilation error with libxc

2016-12-28 Thread Dr. K. C. Bhamu
Thank you Prof, Peter I put FC=ifort when libxc was installed. The below reply may hel me but, its mixed so could not get it. Please help to keep it in parts (the blue one), try with this: i compiled wien2k_16.1 and it worked parfactly. install_libxc3.00sudoapt-get install *autoconfsudoapt-get

Re: [Wien] Optic error

2016-12-28 Thread Peter Blaha
Is this with WIEN2k_13 or WIEN2k_16 ?? If it is WIEN2k_16, I'd need your struct file (sent to my private email). Regards On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property