[Wien] Superposition of charged atoms

rick to do this in Wien2k? Thanks in advance and best regards, Georg Eickerling ___ 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-archiv

[Wien] init_lapw in batch mode

to the user about it. This fails for example on Ubuntu 18.04.2 LTS where csh is sym-linked to tcsh 6.20.00 with the message Badly placed ()'s. and init_lapw stops. The simple fix is to use quotes for the arguments echo 'lvns set to maximal value (10)' regards, Georg Eickerling

Re: [Wien] NaN output in lapw3 17.1

term, so I'll use that. > Thanks for the report and the analysis. Thank you for the immediate response! > > > On 06/01/2018 03:40 PM, Georg Eickerling wrote: >> Dear WIEN users, >> >> I found a possible issue with lapw3 in WIEN 17.1. >> >> The bottom line is,

[Wien] NaN output in lapw3 17.1

e fix for me up to now was a DO 35 KP=1,NUSE-1 to make it work for my original case with 17.1. Any thoughts on this from the experts? best regards, Georg Eickerling ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoc

Re: [Wien] Poisson and clmsum

hen should it be generated, already for the init or the scf step? best regards Georg Eickerling On 11/22/2016 07:51 PM, Laurence Marks wrote: > N.B., there can also be a discontinuity in the charge (small) due to the > tails of the core states which can be eliminated by doing "touch .lcore".

[Wien] lapwso and case.vectordn

wrong with run_lapw (i.e. there is a $scratchstring passed to lapwso in run_lapw but this is empty in both of the above cases) or am I doing thing the wrong way? Thank you in advance for any help, Georg Eickerling signature.asc Description: PGP signature

Re: [Wien] How to quantify charge density (as a single value of charge density) along certain bond length ?

Hi, I guess you are asking for something like Baders QTAIM which will for example provide the density at the bond critical point (local mininum along the bond-path connecting to atoms) as a criterion? See the AIM module of WIEN2K and the external CRITIC program (listed on the wien page under

[Wien] resolution dependent F(HKL)s from lapw3 = now bug report

. regards Georg Eickerling Am 23.08.2012 08:50, schrieb Georg Eickerling: Thank you very much for the replies! Here are some more details: Sphere part: st/l = 1.1: 5 -3 -5 1.0767 -0.7523 -0.7411 0.00244 0.0 0.00107 0.0 -0.01465 3 -1 -7 1.0767 -0.7386 -0.7411 -0.00127

[Wien] Reg: bader analysis

using the CRITIC code you can in addition use the value of the integrated second derivative of the electron density (the Laplacian) as a criterion which for each basin must be zero. regards Georg Eickerling Am 23.09.2012 20:36, schrieb Tarik Ouahrani: Hi Swetarekha Ram, You can use

[Wien] resolution dependent F(HKL)s from lapw3

22.08.2012 18:32, schrieb Georg Eickerling: Dear WIEN users, I noticed a strange behavior of lapw3 which I do not understand: Take for example a simple diamond case and calculate structure factors from clmsum, lets say up to sin theta/lambda = 1.0: 000 0.000

[Wien] resolution dependent F(HKL)s from lapw3

HKLs, the high resolution version seems to be wrong compared to the low-res one. Thank you very much in advance for any comments on this. regards Georg Eickerling -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer Chemische Physik und

[Wien] Seg Fault during Bandstructure Calculation

regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input

[Wien] Seg Fault during Bandstructure Calculation

Eickerling On 27.04.2012 07:39, Georg Eickerling wrote: OK, so I also tried recompiling with O0 and it did not change anything: $ make clean rm -f reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o

[Wien] Seg Fault during Bandstructure Calculation

(and thus the error should not appear. Increasing nkp indeed fixed it for me. Thank you and best regards, Georg Eickerling Am 27.04.2012 08:15, schrieb Georg Eickerling: Update from my side: I already did some debugging and the crash happens for me in spag.f (line 128) when doing

[Wien] Seg Fault during Bandstructure Calculation

with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti

[Wien] question about ISPLIT and orbital degeneracy

? Thank you in advance for your help, Georg Eickerling -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer Chemische Physik und Materialwissenschaften Universitaetsstr. 1 86159 Augsburg E-Mail: georg.eickerling at physik.uni-augsburg.de

[Wien] Laplacian of the electron density in WIEN08.3

checked the sources of LAPW0 and the file vxclm2.f has been changed at the position were before the option 36 was mentioned to provide the Laplacian of rho. Is there still a way to obtain nabla^2 rho on a grid? Thank you in advance for your help Georg Eickerling

[Wien] electron density plot

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer Chemische Physik und Materialwissenschaften Universitaetsstr. 1 86159 Augsburg E-Mail

[Wien] cnorm for Laplacian calculation

. regards Georg Eickerling Dr. Georg Eickerling schrieb: Dear WIEN users, I have a question concerning the use of LAPW5 to calculate the Laplacian of the Density on a grid. Using lapw0 [WIEN2k_08.1 (Release 14/12/2007)] I can obtain an r2v file containing the information about

[Wien] cnorm for Laplacian calculation

the Laplacian in atomic units with LAPW5, should I use VAL or TOT or is there some other normalization/unit conversion I would have to do? Thanks in advance for any help! Georg Eickerling -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer