[Wien] Problem with Energy Separation in LAPW2

You said, this happens already in the first iteration ? What are your RMT values of all atoms ? RKmax ? Are you sure, your structure is correct ? The message 15 eigenvalues below -9. indicates that much more is incorrect than just the energy parameters of atom 24. I don't think you should pu

[Wien] [Wien2k Users] Trivial Question on xkgen

Dear Wien2k users [SuddhasattwaGhosh] I have a very trivial question on k kgen. F we have entered 12000 as the number of k-points in the whole BZ, and the SCF has converged; then what is the command to change the x kgen to 13000 to do a second SCF cycle avoiding the initialization all over agai

[Wien] Problem with Energy Separation in LAPW2

You are doing k-parallel calc ! What says lse ? Check the individual case.output2_xx files ! David Tompsett schrieb: > Dear Peter and All, > > the end of my case.output2 looks as follows and confirms that there is > some error in finding the separation of semi-core and valence states, >

[Wien] Problem with Energy Separation in LAPW2

Dear Peter and All, Thank you for the help. From the case.output2 files it seems that the problem is with very low lying p-states: QTL-B VALUE .EQ. 1876.88467 in Band of energy -8.53431 ATOM= 24 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-pa

[Wien] Problem with Energy Separation in LAPW2

Dear Peter and All, the end of my case.output2 looks as follows and confirms that there is some error in finding the separation of semi-core and valence states, though from the userguide it seems that this should not be a major issue without using -in1new. eseper below EF 0.500

[Wien] Segmentation fault in pairhess with constrains / Thank you

Dear Peter and Laurence, thanks a lot for the help. I replaced main.f, and now pairhess works perfectly. Oleg >>> Peter Blaha 12/09/09 2:41 AM >>> The update is not yet on the web. (next release). I attach main.f, where the proper initialization of norigs=0 fixes the problem. Oleg Rubel sch

[Wien] query_Parallel

Dear WIEN user Till date, I have perform the calculations using WIEN2k code in serial version. Now I wish to run these in parallel mode for including doping. For this, we need to write new script sothat parallel execution could take place. I could not make it clear from wien2k userguide. I request

[Wien] problem when including spin-orbit

Are you using the latest version of WIEN2k ?? Otherwise, we need your struct and inso file to help you. ?? schrieb: > 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 resul

[Wien] Segmentation fault in pairhess with constrains

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[Wien] Cases of different occupancies of the same crystallographic site by different kinds of atoms

Fractional occupancies are not possible. If you want to simulate substitutions or vacancies, you need to start with the unsubstituted structure. In case the cell is already large enough, you may just break symmetry (remove the spacegroup and use just the lattice type) and replace some of the atom

[Wien] [Wien2k] [Wien2k users] f elements

> Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in > running lstart and rkmax as 8.0 in the input file If there is no message about core-leakage when you run lstart, it is fine. Are you doing the calculation for the same magnetic/nonmagnetic state as the one you

[Wien] query_Parallel

Read the parallelisation section in the users guide ! Start with k-point parallelization. You don't need any new script. Manish Kumar schrieb: > Dear WIEN user > > Till date, I have perform the calculations using WIEN2k code in serial > version. Now I wish to run these in parallel mode for inclu

[Wien] Problem with Energy Separation in LAPW2

Please check case.output2 D.A. Tompsett schrieb: > Dear All, > > I am trying to run a supercell calculation of transition metals in a > Laves AB2 type phase. The supercell contains 96 atoms and one atom of > type B doped onto the site of an A atom. > > My calculation is repeatedly failing in L