[Wien] QTL-B Errors with BaFe2P2 and LaFePO

2013-12-02 Thread backes
Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

2013-12-02 Thread Peter Blaha
a) Please, do NOT fiddle around with the sphere sizes (with one exeption, see below). b) use setrmt and use the recommended spheres, except for Ba. Reduce the Ba sphere to 2.2 or even 2.0. c) A message like that is NOT a problem (at least not in general). :E0_0003: E( 0)= -0.7300

[Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread Zhu, Jianxin
Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
No, line 499: if ( $orb2 == -orb ) goto lcore which was anyway introduced only recently in WIEN2k_13 On Mon, 2 Dec 2013, Zhu, Jianxin wrote: Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A

[Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
Yes, sorry this is probably line 489 in the version of runfsm_lapw that you have. Are you meaning the line 489? Thanks, Jianxin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Wien2k data provenance

2013-12-02 Thread Taylor, Richard H.
Dear Prof. Blaha and others, I am attempting to work backward from a Wien2k working directory to fully describe the simulation provenance. I have run into some trouble in attempting to extract the core/valence cuttoff value (default set to -6.0 Ry). I assume this should be recorded somewhere

Re: [Wien] Wien2k data provenance

2013-12-02 Thread Michael Sluydts
Hello Richard, In outputst at the bottom there'll be a final list of orbitals with a T/F value in the core-state column. Where it switches from true to false is where the ecut was set, an exact value is not recorded as far as I know. If you want to check the value you yourself provided to

[Wien] NMR and Hyperfine coupling

2013-12-02 Thread liumin
Dear all: I'm trying to perform a calculation with Wien2k 13.1 for the NMR , Here I have two questions: the first one, Could the program has the ability to calculate the Knight shifts of the NMR in metals? The second one: how can I get the hyperfine coupling A from this program, I have

[Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische

Re: [Wien] Hi

2013-12-02 Thread Peter Blaha
You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30,

Re: [Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
Sorry The space group is 189 Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify

Re: [Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
Dear Peter Thanks Now it is running Regards Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You