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

2016-12-21 Thread Peter Blaha
I attach a few subroutines for SRC_kgen, which have been changed for larger formats. They should now not produce "***" up to 100 k-points. The problem is, that for 1 000 000 k-points, you also have to change wn_readbakgen.f in xcrysden. (Or you do not change the "6000 format line" in

[Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard
I receive with Wien2k16 (downlaoded yesterday afternoon) an compilation issue with the following message in SRC_w2w/compile.msg rm -f lib/util_w2w.o lib/modules.o lib/mod_w2w.o libr/main.o libr/modules_rc.o libc/main.o libc/modules_rc.o lib/*.mod libr/*.mod libc/*.mod make: *** Keine

Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann
On 12/21/2016 09:34 AM, Peter Blaha wrote: > The strange symbols should not matter, but if you don't like them, > either fix your Linux, or modify init_lapw setting bold and normal > > set bold= > set normal= FWIW, you can detect whether STDIN is a terminal using `tty': $ tty #

Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann
On 12/20/2016 11:45 PM, Martin Kroeker wrote: >> [1m init_lapw finished ok (B;[m >> - >> this seems strange, but does not give a problem > > … By the way, Martin, both of your replies in this thread do not show up as such in my mail client, there is no line like

Re: [Wien] WIEN2k_16

2016-12-21 Thread Peter Blaha
The script uses tput bold and tput sgr0 to switch between normal and bold output. On all computers where I have access, this works, but of course there might be some Linux installation where it does not. Usually it needs terminfo capability and the definition of a TERM. You can

Re: [Wien] FW: bad labeling for ISPLIT=-2?

2016-12-21 Thread Pavel Ondračka
Of course prof. Blaha is right and I have the local rotation matrix with 45 degree rotation. Also I was not aware of the differences between the lapw2 -qtl and qtl highlighted to me by Jianxin. Sorry for the false alarm and thanks for explanation.  Best regards Pavel Zhu, Jianxin píše v Po 19.

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard
nein, das hilft leider nicht, es werden ja gar keine Objects erzeugt die clean löschen könnte Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard
I will continue tomorrow, dann sitz ich direkt am Linux Rechner und da erzeugen die ' auch keine merkwürdigen Zeichen Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the

Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread Lyudmila Dobysheva
20.12.2016 22:27, kadda AMARA wrote: I compiled the WIEN2k_16 withIntel® Parallel Studio XE 2016 Cluster Edition for Linux without any apparent problems, but I had the problem in running init_lapw. It seems that kgen dont work well (it generate 163 kpoint instead 72 kpoint at least in my example

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Fecher, Gerhard
Here it is, note that I was doing that from a putty terminal started under Windows, as I am not sitting at my Linux computer. Don't ask me why the output is partially in Austrian ;-) make --version gives: GNU Make 3.82 Built for x86_64-unknown-linux-gnu Copyright (C) 2010 Free Software

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Peter Blaha
Hilft: cd SRC_w2w make clean make ??? Ich glaube ich hatte so ein Problem einmal. On 12/21/2016 03:01 PM, Fecher, Gerhard wrote: Here it is, note that I was doing that from a putty terminal started under Windows, as I am not sitting at my Linux computer. Don't ask me why the output is

[Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread kadda AMARA
dear Lyudmila Dobysheva thanks for your replay. the problem comes from the the new version of fftw "fftw-3.3.5". Best wishes. ___ Wien mailing list

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann
On 12/21/2016 12:39 PM, Fecher, Gerhard wrote: > make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, > benötigt von »w2w«, zu erstellen. Schluss. > make: *** Keine Regel vorhanden, um das Target »lib/util_w2w.o«, > benötigt von »w2wc«, zu erstellen. Schluss. Strange. It

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann
My memory may be feeble, but the Internet remembers All. It turns out that I had this exact problem three years ago. I even asked a question about it on StackOverflow [1], where a helpful user pointed out that this is a known bug in make 3.82 [2] and suggested the solution .SECONDEXPANSION:

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

2016-12-21 Thread Martin Gmitra
Thanks for replay! Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit coupling effects rather significantly, comparable to results when considering RLO for 5P at -8Ry, see yellow and dark red curves in the attached plot. Can one understand this as the orthogonality effect as you

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

2016-12-21 Thread Peter Blaha
Emax seems converged. This is no issue. Yes, from my point of view the "best" calculation should be to put 5p in core (+ .locre if necessary) and have the 6p RLO. It seems it has a rather large effect. To check my results I would: a) Calculate the qtl's with p-1/2 p3/2 splitting (x qtl -so)

Re: [Wien] w2w compilation problem during siteconfig

2016-12-21 Thread Elias Assmann
On 12/21/2016 03:01 PM, Fecher, Gerhard wrote: > Here it is, Thank you. > Don't ask me why the output is partially in Austrian ;-) Yeah, up to the inwards-looking guillemets. “Macht nichts” is endearing. > make --version gives: > GNU Make 3.82 > Built for x86_64-unknown-linux-gnu > Copyright

Re: [Wien] The self-interaction-correction still exists for U=0

2016-12-21 Thread Abderrahmane Reggad
Thank you Dr Fecher for your reply 1- My question "why " is related to the fact normally DFT+U method with U=J=0 leads to the DFT method but for me despite the trying to control the convergence I got a little difference. I wanted to make sure that the fact to make U=0 and J=0 would lead the make