Re: [Wien] Magnetization axis, SOC, and rotation

Currently don't know if it is related, but topic sounds similar to the THETA and PHI I calculated before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html ] and reciprocal vectors used for klist_band [

Re: [Wien] Magnetization axis, SOC, and rotation

Hi Leandro, If it is with respect to the lattice vectors, is it with respect to the primitive lattice vectors or conventional lattice vectors, when we have fcc/bcc or bct structures? I see in other electronic structure codes that the spin axis coordinate system is tied to the laboratory ie.

Re: [Wien] Magnetization axis, SOC, and rotation

Dear Jianxin, The direction chosen in initso is with respect to the lattice vectors (not to cartesian coordinates). For a cubic system, it does not really matter but it is not true in general ! For instance, if you have a tetragonal system, the magnetization along 111 does not mean that the

Re: [Wien] Magnetization axis, SOC, and rotation

Dear Leandro and Peter, Thanks for bringing this question up. Do I understand correctly that the direction like (001) in initso_lapw is defined with respect to the Cartesian coordinate? As such, when we say (001), it really means the magnetic moment axis is along the z-axis, rather than the

[Wien] L2-main-QTL-B-error

Hi, Aimed to calculate EFG of Hafnia (monoclinic). Got error message "L2-main-QTL-B-Error". Please find the screenshots of Case.in1 file for convenience. thanks A. Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Magnetization axis, SOC, and rotation

Dear Professor Blaha, Thank you very much for your answer. I've looked and those angles are given in the case.scfso (2nd line) ! Best regards, Leandro ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Magnetization axis, SOC, and rotation

I'm not completely sure either without looking into the code. But from what I remember, the vector (x,y,z) is converted into theta and phi angles (printed in some scf or outputso file) and this is what is actually used for rotation. Regards On 04/06/2018 01:54 PM, Leandro Salemi wrote:

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

My opinion. Use *TEMPS* not *TEMP*. It won't matter much but I consider it more rigorous. I normally use TEMPS 0.0018 which is room temperature. (I have rarely seen large values help, I think that is a relic of old mixers.) :FCHECK can be positive or negative, that does not matter. It should

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Thanks Prof. Peter, There are some more queries. For the present system, ~3-3.5 is best-reported rmt. Prof. Oleg reported 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which was fine to me. So I kept rmt 3 in the present case. Yes, I am using 16 core here. The strategy

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

I suggest -ec 0.1 -fc 10 -cc 0.1 similar to what Peter sent. N.B., I believe he had a typo, and meant "Start with an RKmax 0f 2.5 or 2.75 instead of 3 (check later)" On Fri, Apr 6, 2018 at 8:01 AM, Dr. K. C. Bhamu wrote: > > Okay, I will give a try to this approach also.

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Okay, I will give a try to this approach also. -ec 0.001 and -fc 5 is enough for the first scf run the MSR1? regards Bhamu On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks wrote: > It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1, > before

[Wien] Magnetization axis, SOC, and rotation

Dear WIEN2K users and developers, I have a question regarding the magnetization direction in SOC calculations. For a general magnetization axis, the Sz component is defined to be along this axis. But then, along which direction are laying Sx and Sy ( I know that their mean value is zero but

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

To be efficient you should: Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later) Reduce k-points to 2x2x1 (check later). run -it -p -fc 10 # crude convergence before structure optimization ! # -p because you want to use the 16 cores. You have to define a

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1, before switching to MSR1a. However, I don't see and clear indication that something is wrong in your output. A large value of :FCHECK is not unusual in the early stages. _ Professor Laurence Marks "Research is to see what

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Thank you Prof. Lyudmila for the inlined reply. I shall mention the optimization process: I am using run_lapw -it -min to relax the structure with TETRA (default), rmt 3, kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite). I am not sure whether my scf is going well or

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

06.04.2018 10:09, Dr. K. C. Bhamu wrote: :WARN :WARNING Sum of forces not small, possible numerical issues I'd look attentively around this place in the scf. :WARN : QTL-B value eq.   2.79 in Band of energy  -0.76594  ATOM=    7 this is not much, and can easily disappear at the following

[Wien] [Warning message: Sum of forces not small, possible numerical issues]

Hello List, For a complex system, I am getting below warnings (wien2k_17.1): :WARN :WARNING Sum of forces not small, possible numerical issues :WARN : QTL-B value eq. 2.79 in Band of energy -0.76594 ATOM=7 L= 0 :WARN : You should change the E-parameter for this atom and L-value in