Christoph Wolf

Hi guys, quick question: if I want to calculate the MAE using task 28 for surface slabs (vacuum in z direction) will this work using task 28 (eg. how do I define the directions for npmae?)? Thanks in advance for your help! Chris

Dear all, a simple question regarding the output of (i) spin polarized (cmagz) and (ii) non-collinear calculations. In (i) the number of bands in the BAND.OUT file doubles compared to the non-spin resolved calculation and the first half and second half are up and down bands, respectively. For spin-polarized non-collinear spinorb=true calculations the number of bands are unchanged but the ordering seems completely different (since there is no up/down spin with spinors) so I was wondering what the...

Dear all, this is probably a daring attempt considerung the difficulties of f-electron systems but I was curious if someone could give me hints on how to improve the magnetic moments for lanthanides. I attempted Holmium which should have a magnetic moment of ~10uB per atom but I am getting around 7. Charges : core : 92.00000000 valence : 42.00000000 interstitial : 3.564420513 muffin-tins (core leakage) species : 1 (Ho) atom 1 : 65.21778974 ( 0.3348166125E-05) atom 2 : 65.21778974 ( 0.3348166125E-05)...

Thank you so much for your help - this works like a charm! I am staying tuned for upcoming releases cif2cell really is the best in my opinion for structure input generation! Best, Chris

Hi Torbjörn, thank you for your swift reply and I am sorry that my wording probably reflects my confusion ;) The indices were meant to represent "real space" reference coordinates if I am not mistaken. I took the notation from page 19-20 of this thesis http://physik.uni-graz.at/~pep/Theses/MasterThesis_Knebl_Dario_Wolf_13_11_2013.pdf The (110) facet. The lattice vectors are represented by the red arrows of Fig. 2.2h. By defining the x-axis in [110]-direction, the y-axis in [001]-direction and the...

Dear all, I have read the manual and duly completed th exercise for the Si(111) supercell but apparently I still cannot fully understand how it works. The lattice vectors for FCC are Bravais lattice vectors : 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 Here is what I ultimately want: I denote the x,y,z axis for the primitive cell as [100], [010], [001]; then the z axis for the new cell clearly points in z=[110] and I pick x=[-110], y=[001]; The lattice...

Dear Lars, many thanks for the additional information (and for remindinding me kindly to RTFM ;)! I will give the manual a more closer look before posting here next time! regarding the principal quantum number n I assume the distinction is up to the user based on "physical intuition" and task=21 does not allow to further separate the weights into (n,l) groups? Best, Chris

Dear all, what is the ordering of the l (angular momentum) in the fat-bands file? I calculated silver (Ag) which has a species file configuration of (4s2 4p6 4d6 5s1) 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 1.000000 F and the out file of task 21 has 4 columns after column 3 (the sum of all weights) 0.000000000 -3.379972945 0.999766 0.999766 0.000000 0.000000 0.000000 0.1258572960E-01 -3.379972650 0.999766 0.999766 0.000000 0.000000 0.000000 0.2517145920E-01...