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 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
[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 atom for intermediate cases.Is there any way to calculate the contribution of two atoms simultaneously for d orbitals of B . ___ 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
[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 seems incomplete!!) wc: A2B0.5C0.klist.tmp: No such file or directory mist: Subscribt out of range also i check lapwso.error file and the following error was appeared: Error in parallel LAPWSO It is worth mentioning that the calculation without -p is fine. thank you in advance. ___ 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
[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 structure. If it is. which direction is appropriate? 2-Can the energy in the end of scf file be a good criteria for determination of easy axis? Any suggestion will be appreciate in advanced ___ 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
[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 this sharp high peak cause to fluctuation of charge in cycles? If it is, what is the solution? thanks in advanced.___ 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
[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 they takes more time. In other words,can i compare the results of whole compound with each others while their k-points are different. thank you. ___ 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
[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 the good or best value for RKmax or RMT. (actually i automatically chose RMT for one element equal to 2.5 and consequently RKmax also 2.5. Is this value valid?) Thank you in advance. ___ 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] 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 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 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 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 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 400 -in1new 5 -cc 0.0001 -p ___ 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
[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 energy in terms of these free parameters. thank you in advance ___ 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] 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 to less k-points (how many)? how can i find that the second one is bigger? ___ 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] 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 space but i did not spread the cell. ___ 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] 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 technique. I use this technique and the result was different with the case without using previous .clm. Also i use GGA-PBE as xc-potential.Can the value of the k-points be matter? ___ 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
[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 directory.But the results of two programs (with and without using previous .clm) were different. For example MTOT for first one was 0.99 which was close to value of program with 5.95 but for the second one it was 4.36. Also for more information i use WIEN2k_11.1 and all of initial parameters leave by default value for both program except k-points=100. Now i am confusing what is wrong? ___ 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
[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 previous .clm, is it necessery to run all of initial steps (i.e nn, sgroup, symmetry, lstart,...) for changing k-point (or RKmax) or changing only the value of k-point (or RKmax) is sufficient.I 'm not sure of the accuracy of the latter results. Is there other solution for this problem. Best Regards. ___ 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] 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 Ga, charge leakage for -7.5Ry is less than -6 but is that correct to select 3P as valence state. (can the charge leakage be a good criteria for determination of Energy cut-off or valence and core states must be considered) E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-751.662733 -751.664185 1.00 1.001. T 2S -92.732470-92.732331 1.00 1.001. T 2P*-82.085471-82.086189 1.00 1.001. T 2P -80.052956-80.053617 2.00 2.001. T 3S -10.872333-10.873189 1.00 1.001. T 3P* -7.431922 -7.433162 1.00 1.000. F 3P -7.165398 -7.166702 2.00 2.000.9998 F 3D* -1.414753 -1.419390 2.00 2.000.9905 F 3D -1.380765 -1.385545 3.00 3.000.9900 F 4S -0.622550 -0.674284 1.00 1.000.5717 F 4P* -0.158244 -0.214215 0.00 1.000.2778 F Best Regards ___ 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
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 lattice parameter converge very fast. Now i am not sure about the results. Is this method correct and is the result valid? Sincerely. ___ 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
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 dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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
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 parameter) 4-runsp_lapw or after step 2 i have to run initial_lapw. ___ 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
[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 like: RKmax, Rmt, k-point, mixing factor and E-cut-off several times but it dos not fix.But when i change the lattice parameter from 6.04 to 6.08 or 5.98 Angstrom the charge converged rapidly. Now what is the cause of this behavior? ___ 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 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 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
[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 0.02 and changes and after more than 250 iteration do not converge. Also i used the following command: runsp_lapw -cc 0.0001 -i 3000 -NI How could it possible that the volume optimization consisting of several isolated volume can converge but for one running program it dos not work. ___ 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
[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 changes and after more than 250 iteration do not converge. Also i used the following command: runsp_lapw -cc 0.0001 -i 3000 -NI How could it possible that the volume optimizatiation consisting of several isolated volume can converge but for one running program it dos not work. ___ 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] 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 energystates: -1.200 be considered as a criteria to find this gap.I mean the gap after this value be as a esepar0. thank you in advanse.___ 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
[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 about that but i am not sure ) Moreover in scf2 there is a sentence like: Energy to separate low and high energystates: -1.200 and usually there is a gap at that energy. Now can i use the width of that gap as a eseparmin?___ 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
[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 just changing the c parameter arbitrary? And is there any further consideration? 2- 3% Rmt reduction is enough? 3- Is there any paper to help me in details about this problem. excuse me if i ask a simple question.I am a new man. I read some papers but i was not sure about this. Thank you in advance___ 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
[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 advance ___ 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
