Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

2015-11-30 Thread Peter Blaha
The problem of :FCHECK has two sides: If it is big for a well converged calculation, it means that the RMTs are not well chosen. If it gets too big during MSR1a, it means that the minimization might advance badly since the forces are too wrong, or it could also mean that minimization moves

[Wien] :FCHECK in Wien2k 13.1 vs. 14

2015-11-30 Thread Elias Assmann
Hi List, I reply to this thread . This is still about the same set of oxide calculations. Laurence Marks alerted me that :FCHECK (sum of forces) was large (see below). This is the same over a set of similar

Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

2015-11-30 Thread Laurence Marks
Yesand no. In 14.2 Peter added a "Push" for the 1st iteration if :DIS is small, some lines starting with #check :dis of first cycle and rerun mixer with increased mixing after the execution of mixer This was added to avoid stagnation where it just takes a few small steps and stops. In your

[Wien] SCF and symmetry

2015-11-30 Thread Bruno Landeros
I'm studying a molecular crystal in which two different molecules form an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the unit cell. There are 19 atoms in the asymmetric unit, and since it belongs to the P21/c spacegroup, a total of 76 atoms are contained in the unit cell. I

Re: [Wien] SCF and symmetry

2015-11-30 Thread Laurence Marks
Typos in your energies? On Mon, Nov 30, 2015 at 8:00 PM, Bruno Landeros wrote: > I'm studying a molecular crystal in which two different molecules form an > 1:1 adduct. There are 2 molecules of each kind (4 in total) in the unit > cell. There are 19 atoms in the

Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha
The energies you posted are identical ! Anyway: I hope you did not just copy the case.klist file from the low to the high-symmetry case ?? Otherwise: send me your 2 struct files together with the description of the chosen calculational parameters (everything which is non-default) to my

Re: [Wien] SCF and symmetry

2015-11-30 Thread Bruno Landeros
Dear Laurence Marks: Yes, I'm sorry. First energy is: -5752.55335845 Ry Second energy is -5752.17735109 Ry Enviado desde Correo de Windows De: Laurence Marks Enviado el: ‎lunes‎, ‎30‎ de ‎noviembre‎ de ‎2015 ‎09‎:‎06‎ ‎p. m. Para: wien@zeus.theochem.tuwien.ac.at Typos in

Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha
No. This is a huge E-difference which must come from something very severe. Did you compare the distances in the 2 case.outputnn file or compare the structures in xcrysden. On 12/01/2015 07:37 AM, Bruno Landeros wrote: Dear Peter: Yes, my mistake. First energy (no symmetry) is -5752.55335845

Re: [Wien] SCF and symmetry

2015-11-30 Thread Bruno Landeros
The first time I generated the Nosymm structure file was by using the 76 posiciones generated by a first symmetric scf calculation (no coordinate optimization), so the same coordinates where used in both cases. To be sure, I run again the Nosymm structure file but accepted the new structfile

Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha
One more thought: Since these are large cells and one has inversion and the other not, could it be that due to size-limitations of NMATMAX the complex case (no symmetry) used a much lower RKMAX ? You also should see a WARNING in your total energies. grep :RKM case.scf for the two cases.

Re: [Wien] spin-polarize BoltzTraP

2015-11-30 Thread Fecher, Gerhard
We changed the Fortran code to handle both spin channels at once, to have the output for our needs, and to handle the chemical potential correctly, it needs to change with temperature the same way for both spin channels, otherwise the compound would charge itself at T>0 (it might be that the

Re: [Wien] orbital pot (DFT+U)

2015-11-30 Thread Fecher, Gerhard
7 meV or do you mean 7 mRy ? Everything stays speculation without knowing to the d electrons of what kind of atoms you apply the U you should tell what you try to do or is it that secret Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite