[Wien] charge density analysis

Hi! there, I am doing some calculations about Fe2+. The DOS plot indicates the spin down channel is full-filled by five d-electrons and the spin up channel is occupied by the sixth one. The charge density has been drawn by Xcrysden. In my opinion, the spin down channel should be a perfect ba

[Wien] about SOC band structure

Hi, there, I have a question confusing me for a long time. For WIEN, it is possible to distinct the spin up and spin down channels for DOS plot in SOC calculation, while this is impossible for band(only one sort of line would be performed). I understand that it is the mixing effect for SOC. T

[Wien] A plausible magnetic moment from FSM calculation

Hi, there Recently, I am doing some FSM calculations in transition metal oxides to find the relationship between spin magnetic moment and energy. Surprisingly, I have got the lowest energy with an unreasonable magnetic moment. The electronic configurations are d8 and d7 for the two transition

[Wien] Structure problem in NiAs-type

Hi, there! When I tried to calculate some properties about NiAs, there are some problems. (1) I uploaded a NiAs.cif with symmetry (space group P63/mmc, No.194). Everything goes well. Nevertheless, when I uploaded the structure without symmetry, say, space group P1, No. 1, the symmetry fou

[Wien] assingned cores can not be used totally

Hi,everyone It seems that I can't use all my assignation cores while doing the parallel calculation. For example , I assigned 4 cores in the .machines file for K points parallel calculation. It sometimes shows only 2 cores when I checked during the processing(even for lapw1). PS: The total

[Wien] "Hex2rhomb" produce wrong positions

Thanks very much to Professor Marks and Professor Blaha. As Professor Blaha suggested, I would study more about the rhombohedral space groups and their R and H settings. You have answered me something similar last October. Although my calculation could proceed then I have just understood the me

[Wien] "Hex2rhomb" produce wrong positions

Hi, ALL, When I use the command ?hex2rhomb? to convert the hexagonal to rhombohedral postions, it is found that some atoms are at the same coordinations after the conversion. For example, Atom A (0, 0, 0) and B (1/3, 2/3, 2/3) are at different position (space group P3M1, No. 156). When hex2rhomb

[Wien] question on how to rotate the axis in qtl propram

Hi, there, I have a system in space group P-1 (No. 2) and I want to calculate the partial DOS for d orbitals by qtl program. I would like a local coordinate with axis pointing towards the oxygens in the octahedron instead of the defaulted. What I know is the value of ?locrot? in the .inq file sh

[Wien] band structure plot problem again

Thanks. I have plotted it out. Thanks very much. wangjingjing at ciac.jl.cn ??2011-11-14

[Wien] band structure plot problem again

Sir, The band structure from my GGA+SOC+U calculation is strange. It is divided to several longitudinal thin rectangle instead of an integrated 2D plan. I have succeed in plotting band structure from GGA and GGA+SOC method. My steps are as following (GGA+SOC+U): x lapwso ?Cband ?Cup ?Corb ?C

[Wien] number of k-points problem when plotting band structure

I have tried another system. It goes well. Thanks! wangjingjing at ciac.jl.cn ??2011-11-10

[Wien] number of k-points problem when plotting band structure

Thanks. I have drawn the band structure following your advice. Here is another problem I met. It is my first time to do volume optimization using Wien. The Optimization always stops with ?LAPW1 -Error?. The lapw.error file looks like this: Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW

[Wien] number of k-points problem when plotting band structure

Hi, Sir, When plotting the band structure, I met the tips as follows: number of k-points read in case.vector= 101 here 1 Ci here 21 Ci here 41 Ci here 61 Ci here 81 Ci SPAGH END 0.436u 0.127s 0:00.60 91.6% 0+0k 0+0io 0pf+0w It o

[Wien] The symmetry is not recognized by Wien

Hi, everyone The structure before optimization is in space group R-3 (No. 148). The lattice parameters and atom coordinates were fully optimized by VASP. I am doing some calculations using the optimized structure by Wien now. The matter is: when the space group R-3 is used, the RMT is restrict

[Wien] m missing

Dear all wien users, Has anyone ever met the ?m missing? tip when execute "x symmetry" in the web interface? No warning or error goes with this tip. However error will be found in the following steps. wangjingjing at ciac.jl.cn ??2011-05-08

[Wien] symmetry reduction and density matrix inverted

hi?Xavier The strategy you suggested (initialize the calculation, then invert the magnetic moments in case.inst and directly start GGA+U without a GGA calculation step) had been performed. The magnetic moments of A ions were converged to be antiparallel but that of B ions were parallel. This m

[Wien] symmetry reduction and density matrix inverted

Dear Rocquefelte, Thanks for your answers. >Concerning your VASP calculation, to have a magnetic moment on A you need to use a adequate pseudopotential (in which the f states are in the valence) and GGA+U. It should lead to similar results than WIEN2k. Thanks for the infoumation. The GGA+U metho

[Wien] symmetry reduction and density matrix inverted calculation

Dear, Recently I have calculated a system in cubic crystal structure (No.225, Fm-3m). The compound contains two magnetic ions A (0 0 0) and B (0.5 0.5 0.5). The experimental reported magnetic structure is each of the magnetic moments of A and B orders in the type I arrangement while the moment

[Wien] case.inq

hi,Wien users, When I want to use the qtl program, I copy a case.inq template from SRC_templates, but I found the format is different from the one in UG 8.2.2 (page 112). The .inq file from SRC_templates is: -- top of file: case.inq SUMA/FULL

[Wien] [Wien2k Users] QTL Error in DOS calculations

Sir, Can you exlain me how to use -in1ef switch and in which situation it should be used. There seem no comment about this option in UG. Thanks in advance! State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Scienc

[Wien] warning:you must move the origin.

Dear Prof. Blaha and Wien Users, I have met warnings ?you must move the origin (see file case.outputs)? when executed initializations twice. The space group of the two systems I calculated both are P21/n (No.14). For the first system in which a=4.352675 and b=4.348963 the warning disappeared

[Wien] [Wien2k Users] ENE Warning

The first parameter in the third line of case.in1 is E-parameter.I think you can have a try to change it(accoding the warning:"You should change the E-parameter in case.in1 or use -in1ef / -in1new switch").E-parameter is the El in equation 2.4 in UG(page 9). 0.3(the default value for E-parameter

[Wien] [Wien2k Users] ENE Warning

Try to enlarge the "EMAX" in file case.in1 according to you system. wangjingjing at ciac.jl.cn ??2009-12-21

[Wien] problem when including spin-orbit

It's done!Thanks very much for your help! WangJing wangjingjing at ciac.jl.cn ??2009-12-12

[Wien] problem when including spin-orbit

Dear Prof. Blaha and Wien Users, I am doing a spin-polarised calculation including spin-orbit. The GGA calculation I run first goes through without any problems, the results were saved then, when I try to execute ?initso_lapw? and was asked ?Do you have a spinpolarized case (and want to run s

[Wien] case.inst

Dear Prof. Blaha and Wien Users, I am trying to work out the electrons arrays according to the file case.inst, but I do not know the exact meaning of ?Relativistic quantum number?. For example, a list in the file case.inst: Ar 2 3, 2, 2.0 3, 2, 1.0 4, -1, 1.0 4, -1, 1.0 I take for tha