### [Wien] charge fluctuation problem

dear WIEN2K users I am working on Mn2NbAs compound. I can volume optimize the structure successfully and then obtain equilibrium lattice parameter. But i have a problem when i want to run the compound with the equilibrium lattice parameter. actually the charge convergence fluctuate around

### [Wien] not converging

dear all I am working on Mn2NbAs compound. I can volume optimize the structure successfully and then obtain equilibrium lattice parameter. But i have a problem when i want to run the compound with the equilibrium lattice parameter. actually the charge convergence fluctuate around 0.02 and

### Re: [Wien] esepar0 and eseparmin

dear GavinThank a lot for your reply. But i have an question. Sometimes there are more than one gap in DOS. Now which gap must be considered as separation gap (i.e separate of valence and semi-core) or esepar0.Can the value of energy that mentioned in scf2 as Energy to separate low and high

### Re: [Wien] charge fluctuation problem

thank you dear Laurence for your reply. I used these parameters: RMT (Mn)=2.20 RMT (Nb)=2.32 RMT (As)=2.25 a.u. RKmax=8 k-point=8000 points which lead to 256 special k-points. cut-off energy = -6.5 and 7 Ry mixing factor = default value. and finally i do not use U potential.

### [Wien] esepar0 and eseparmin

dear users wien2k As i know esepar0 is initial energy for searching low and high states and eseparmin is minimum gap for seperation low and high states. Now i have two question: Is the above statement correct? How can i determine esepar0 and eseparmin from DOS? ( i read all lecture

### [Wien] c/a optimization

dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure or cubic space group is correct and

### [Wien] charge fluctuation

dear users I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d for Mn, Zr and As respectively. When i run the program the charge fluctuates around 0.02 for more than 1000 iterations and finally do not converge (I stop it). I change all of the initial parameters

### Re: [Wien] charge fluctuation

Thank you very much dear Lyudmila. I think your suggestion is correct. But i have a question about clmextrapol_lapw. How can i use this script. Is the below steps correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3-changing struct file (lattice

### Re: [Wien] charge fluctuation

Thank you very much for your consideration.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

### Re: [Wien] charge fluctuation

Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x

### Re: [Wien] charge fluctuation

dear Gavin On what you said about clmextrapol_lapw when only lattice parameter is changed ( i mean the procedure that you mentioned): I read somewhere, that after run save_lapw , just changing the lattice parameter to new one and running run_lapw, is sufficient. I do that and the new

### [Wien] E-cut-off

dear users I suppose to run Mn2NiGa heusler compound. I have a problem in determination of Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not very Sensitive to choosing of -6 Ry or -7.5.In

### [Wien] running PBEsol

Dear wien2k users I am using WIEN2k_12.1. I want to use PBEsol potential in my calculation. As i know, some potential approximation in WIEN2K require prerequisites (i.e. mBJLDA).Now choosing only the PBEsol option in LSTART is sufficient and don't require any further steps. Thank you in

### [Wien] cohesive-energy

Dear users. I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must create FCC supercell and also use identical RKmax and RMT. Now i have two question? 1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there any reason for that choosing? 2- what is

### Re: [Wien] cohesive-energy

Thank you dear Tran. It was completely helpful.But what is the role of symmetry in calculating cohesive energy as you said reduce cubic to orthorhombic for open shell atoms.Also for Na which is open sell, you use P instead of orthorhombic. ___ Wien

### Re: [Wien] structure-optimization

Thank for your excellent recommendation.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

### Re: [Wien] structure-optimization

Thank you dear Luarence I run the volume optimization with that script but there is two question? 1- Did the lattice obtain from equation of state, optimized with both degree of freedoms (lattice parameter and atomic position) ? 2-How can i find the optimized atomic position from the results?

### [Wien] structure-optimization

dear users I am trying to optimize structural properties of an alloy which is doped. This compound has 4 free parameters ( one lattice parameter + three internal free parameter). Now how can i find best optimize state for these parameter. Is there any method to simultaneously optimized

### Re: [Wien] structure-optimization

thank you very much But actually i was wondering can i use this script in volume optimization (optimize.job) to satisfy both force and charge convergence to obtain both optimized lattice parameters and atomic position of one with free internal parameters: min -j -I runsp_lapw -I -fc 1.0 -i

### Re: [Wien] k-points of doped material

Yes I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P spacegroup with separated position.After x sgroup running it change to P4/mmm structure. Now is the second one bigger? and did it need

### Re: [Wien] k-points of doped material

thank you dear delamora. I did not grow the cell.actually supercell program just break the positions and i just replace some atoms by another element and i think the volume of cell not change considerably.Now can i reduce k-points, because as you said reciprocal lattice is connected to real

### [Wien] k-points of doped material

Dear users I want to dope in heusler alloy.For this aim i used supercell program but for that doping it was not required to grow cell in any direction and i replace the elements in cell.Now for this job can i reduce the k-points (for non-doping i used 8000 k-points)? If yes how many k-points

### [Wien] optimized RKmax

Dear Prof. Peter Blaha I run first a program by using lattice parameter=5.95 and then using its .clm for next program with lattice parameter=6.08 by the method which you mentioned. Furthermore I start running the latter program (6.08) without using any previous .clm file in separate

### Re: [Wien] optimized RKmax

Both calculations converged to -cc 0.0001 before 40 cycles, but the case with previous .clm converged rapidly. Actually i test these two calculation to be sure that the results are same or not. As i know in volume optimization also the old .clm use for next volume by clmextrapol_lapw

### [Wien] optimized RKmax

dear users. I want to find the optimized value of RKmax and k-mesh for a half-metal compound. The charge convergence of the scf takes very long time and i want to use the old .clm for new one in finding RKmax or k-mesh process. When i save_lapw the old program and start new one by the

### Re: [Wien] optimized RKmax

Thank you very much dear Professor Peter Blaha. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

### [Wien] k-points of supercell

Dear users. I am trying to calculate band structure of A2 B1-x Cx (x=0, 0.25, 0.5, 0.75) compounds.But for compound x=0.25, 0.5, 0.75 supercell was created. Now can i use different k-points for each of compound. I mean for for x=0.25, 0.5 and 0.75 is it possible to use less k -points because

### [Wien] charge-convergence

Dear users I am trying to obtain magnetic properties of a compound.But on the cycles, the charge fluctuate and calculations do not converge or at least converge at many many cycles. Can this behavior because of DOS. It seems, this compound has a high DOS at Fermi energy (like sharp peak). Can

### [Wien] SOC

dear users I am trying to calculate band structure in the presence of spin-orbit interaction.Now i have an elementary question about this.I read mailing list but i could not find my answer. I am a little bit confused. 1- Does the magnetization direction(specified in .inso) effect on band

### [Wien] SOC in parallel

Dear users I am trying to run my calculation in the presence of spin-orbit interaction But i have a problem as follow: In the first cycle, after LAPWSO running, i observed this error: A2B0.5C0.klist: No such file or directory (my compound is A2B0.5C0.5, but the name in first of this line

### Re: [Wien] partial DOS

Thanks Can i calculate arbitrary PDOS arising from two distinct atoms, manually just by adding the respective column (and considering multiplicity?)? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

### [Wien] partial DOS

dear uses I am trying to calculate DOS of compound with stoichiometric A 2 B 1-x C x by asist of supercell approach.The atom B, in first and end series have one position but in intermediate cases it split into two distinct positions.Now i want to calculate the partial DOS of d orbital of B