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

Dear Prof. Marks and Peter, Sorry for the delay in reply. I followed your suggestions and did a simple scf. Now I see forces are less than 5mRyd/au or negative on most of the atoms except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12 mRyd/au. I am mentioning :. FOR013 for

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

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