Re: [Wien] Segmentation fault in lapw2 during slab calculation

As far as I understand, Mac OS has a default soft limit on the stack of 8MB and a hard limit at a maximum of 64MB. I agree this is a severe limitation. $ launchctl limit cpu unlimited unlimited filesizeunlimited unlimited dataunli

[Wien] Polarized spin calculation

Hello ! I started to do the Initilization calculation chosing the spin up. At the step " "check if gmin___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http:

Re: [Wien] the differences between rhoplot and "gnuplot splot "file name""

Dear Prof. Blaha, I will try that, many thanks! Best wishes, Bing From: Peter Blaha To: A Mailing list for WIEN2k users Sent: Friday, April 12, 2013 1:34:28 PM Subject: Re: [Wien] the differences between rhoplot and "gnuplot splot "file name"" Look into rhoplot ! It uses a small program to

Re: [Wien] How to calculate Plasma Frequency and Number of effective electrons.

Hi Zaid, I realised I had made a small mistake in the reply. The plasmon is defined as where 1 (i.e. the real part) crosses zero with a positive slope and NOT ε2. ε2 goes to zero at very high energy values when no valence or semi-core shell excitation is possible. On the contrary ε1 fluctuates

Re: [Wien] Fermi5 error in LAPW2

I am working on the Wien2k 11.1 version with the intent of doing some band gap engineering in ZnSiAs2 (struct file attached). For using the mBJ potential, I first initialized and ran a complete scf cycle using PBE with zero errors. As suggested in the UG, I then created .inm_vresp file, edited .

Re: [Wien] OPTIC error

I could debug the problem with XMCD for large cells. There were (at least) 2 severe bugs: In subroutine sph-UPcor.frcchange the allocation of NCG1(22) --> ncg1(nat) (this was the reason that one could run only cases up to 22 atoms). In subroutine mmatcv.f there was another p

[Wien] Fermi5 error in LAPW2

Dear Wien2k users, I am working on the Wien2k 11.1 version with the intent of doing some band gap engineering in ZnSiAs2 (struct file attached). For using the mBJ potential, I first initialized and ran a complete scf cycle using PBE with zero errors. As suggested in the UG, I then created .inm

[Wien] (no subject)

good afternoon sir, my usb dive is not detect during installation of Ubuntu 11.10 pls help me and suggest me to overcome this problem. with regards- Jyoti R/s kuk ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac

Re: [Wien] How to calculate Plasma Frequency and Number of effective electrons.

Respected Kulpreet I appreciate the way you explained my question. Thank you for suggesting books. Thank you so much. Best Regard's M. Zain On Fri, Apr 12, 2013 at 3:17 PM, Kulpreet Virdi < kulpreet.vi...@cup.uni-muenchen.de> wrote: > Hi Zaid, > > > > yes, one way of identifying the Plasmon (e

Re: [Wien] How to calculate Plasma Frequency and Number of effective electrons.

Hi Zaid, yes, one way of identifying the Plasmon (energy) is the maximum in loss function (electron energy loss plot) however this is not always correct. The loss function is given by Im [-1/ε] which is equal to [ε2/(ε1^2+ε2^2)]. In the loss function you would see a maximum when there is a loca