[Wien] Calculation of flourescence spectra

Dear Wien2k users, Does anyone have experience calculating the fluorescence spectra of molecules using DFT/Wien2k? I would greatly appreciate any hint on tutorial/experience/publication. Thank you very much in advance. With best regards, David --- *Dr. David Holec* *Computational Materials

Re: [Wien] QTL error TELNES

-------- > > ___ > 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-archive.com/

Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

: TIME HAMILT (WALL) = 3.1, HNS = 4.4, HORB = 0.0, DIAG =21.2, SYNC = 0.0 David --- *Dr David Holec* *Computational Materials Science group* Department of Materials Science Montanuniversität Leoben Franz-Josef-Strasse 18, A-8700 Leoben, Austria tel. +43-(0)3842-4024211 fax

Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

--- *Dr David Holec* *Computational Materials Science group* Department of Materials Science Montanuniversität Leoben Franz-Josef-Strasse 18, A-8700 Leoben, Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 materials.unileoben.ac.at cms.unileoben.ac.at

Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

HNS =18.4, HORB = 0.0, DIAG =85.0, SYNC = 0.0 test_case.output1: TIME HAMILT (WALL) = 4.6, HNS = 5.2, HORB = 0.0, DIAG =22.0, SYNC = 0.0 Thanks for your help, David --- *Dr David Holec* *Computational Materials Science group* Department of Materials Sc

Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

26 Model name: Intel(R) Xeon(R) CPU W3550 @ 3.07GHz ) --- *Dr David Holec* *Computational Materials Science group* Department of Materials Science Montanuniversität Leoben Franz-Josef-Strasse 18, A-8700 Leoben, Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024

[Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

able to run SCF cycles & Telnes calculations without errors :-) All the best, David --- *Dr David Holec* *Computational Materials Science group* Department of Materials Science Montanuniversität Leoben Franz-Josef-Strasse 18, A-8700 Leoben, Austria tel. +43-(0)3842-4024211 fax.

Re: [Wien] third-order-of-elastic-constants

Dear Amir Lot, You can follow, e.g., the recipes published in our paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.064101 With best wishes, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben

Re: [Wien] Spin-polarization in ELNES calculations

Thanks Peter for your prompt response, this is very helpful and clarifies my confusion ;-) David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 4

[Wien] Spin-polarization in ELNES calculations

/dn spins on Cr, and no magnetic moment on N atoms). I am interested in both Cr L2,3 edge and N K edge. Many thanks in advance for your help, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0

[Wien] troubles with mixer in scf

Dear Peter, diff case.inc old_case.inc gives empty output, so this is probably not the problem. In any case, it seems to work now, and I am sure that the problem was most likely a human mistake introduced by my. David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing

[Wien] troubles with mixer in scf

(I used w2web in a fresh directory both yesterday and today). Could thins be the trouble maker? Thanks for your help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-40

[Wien] troubles with mixer in scf

c case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-J

[Wien] ifort + mkl on xeon cpu

). Thanks in advance! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing University of Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202

[Wien] LAPW1 error (munmap_chunk)

2B97AE41623D Unknown Unknown Unknown lapw1 00404E49 Unknown Unknown Unknown Any help, or direction where to look for the source of my problems, would be hugely appreciated. Many thanks! David -- Dr. David Holec Dept. of

[Wien] Small bug in userconfig

Dear Peter and all Wien2k users, I think there is a small big in the userconfig script. When you do a fresh installation and $OCTAVE_PATH is not set yet, then the script fails. I've tracked the problem down to the lines 196, 231, 272 and 314 where it should be '\$OCTAVE_PATH' instead of just '$OCT

[Wien] About super cell calculations

Dear Mokkath, please have a look in UG, section 10.4 (examples, supercell calc). In principle, once you have created a supercell using the supercell program, you need to copy the newly generated struct file (case_super.struct) into your case.struct file (I recommend you make a backup copy of the

[Wien] Broadening in XAFS / ELNES

Dear Che, as far as I understand it, the broadened ELNES intensity is obtained by convolution of the unbroadened intensity with the Lorentzian profile. Analytically this is expressed as: I_br(E)=\int I(E') \Gamma(E) / ( \pi ((E-E')^2+\Gamma(E) ) dE' \Gamma(E) is for example the function given

[Wien] Modeling of Ag5Pb2O6

Hi Toni, you need non-zero RMTs (probably somewhere around 2). Please consult the userguide for explanation. David Ivas Toni wrote: > Dear All, > > I am trying to model band structure of Ag5Pb2O6 with space group P31m(Nr > 162). > But after converting cif file to struct and reading in the w2

[Wien] 3D charge density

Hi Chang-Wen, Lapw5 will give you the electron density plots. Look in UG for more help. Also, the tutorial part in UG is useful for this topic. All the best, David zhchwsd at 163.com wrote: > Dear, > >Can I calculated 3D charge density in the crystal compound. If > possible, what the proc

[Wien] Sum of PDOSes doesn't give total DOS

Good morning all, this is just to finish this thread. I have found answers to my questions here: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008616.html David David Holec wrote: > Thanks for the reply. Am I able to dig this out somehow? Or is the > interstitial bas

[Wien] Sum of PDOSes doesn't give total DOS

states that can be unambiguously identified with a particular atom & orbit? David Cormac McGuinness wrote: > There is also the interstitial DOS > > Cormac > > - Sorry - I should reply to the list - will send anyway > > > On Fri, 2008-05-02 at 15:25 +0100, David

[Wien] Sum of PDOSes doesn't give total DOS

Dear Wien2k users & developers, I'm getting a bit puzzled by following problem: when I calculate total DOS of a system using tetra, and at the same time calculate PDOS of that system, the sum of DOSes does not add up to total DOS. Let me be a bit more specific: I have a 4 atomic unit cell of Al

[Wien] How to set Orientation sensitive in InnesGen

Dear Bo Zhu, the three angles are the Euler angles. I think that implicitly the electron beam goes along the z-axis. You can use the Euler angles to "rotate" your structure so that the beam goes along a different crystallographic orientation. More about the Euler angles and the way how to rotate

[Wien] SP-SSM 2008 - Abstract submission deadline

Please ignore my previous mail - I used a wrong email address. David On 04/02/2008, David Holec wrote: > > Dear Xavier, > > I've just registered for the conference in Nantes. I am attaching an > abstract of my proposed contribution as I haven't found a way how to submit