[Wien] Electrostatic repulsion of graphene on metal surface

Respected Members, I am working on the behaviour  of hydrogen at the Cu/Ni (111)-graphene interface. In case of Ni (111), the atomic H on the interface diffuse inside the the surface. While in case of Cu (111), the H atom stays at the Cu(111)-graphene interface. It seems that H atom experiences

[Wien] Intel ifort compiler non-commercial version

Dear Members I have been usingintel ifort compiler to install wien2k code. Recently, I tried to installwien2k on to a new machine and used my previously downloaded ifort compiler butunfortunatley it is expired. I turned to the intel website to renew my productbut unfortunately it seems they

Re: [Wien] Intel ifort compiler non-commercial version

[ https://software.intel.com/en-us/intel-parallel-studio-xe/try-buy ].  Other than that, you have to buy it. On 2/12/2015 1:47 AM, Masood Yousaf wrote: Dear Members   I have been using intel ifort compiler to install wien2k code. Recently, I tried to install wien2k on to a new machine and used

Re: [Wien] Intel ifort compiler non-commercial version

Dear Sir, thanks. keep guiding us. Best wishes Masood On Thursday, February 12, 2015 11:31 PM, Gavin Abo gs...@crimson.ua.edu wrote: I would suggest gfortran as it is likely the most commonly used free alternative to ifort for WIEN2k. On 2/12/2015 7:20 AM, Masood Yousaf wrote

Re: [Wien] Help on AFM Structure Please help to remove my e-mail address on list Thanks

Respected Researcher If you find it so annoying just refer the emails to spam. In case you change your mind in future then you can un-spam the emails from wien mailing list. Best wishes Masood On Tuesday, January 21, 2014 5:48 AM, Gavin Abo gs...@crimson.ua.edu wrote: You used the

Re: [Wien] Help on AFM Structure Please help to remove my e-mail address on list Thanks

antispam systems that the wien mailing list is spam. It may propagate depending on the setup. Regards, Michael Sluydts Masood Yousaf schreef op 21/01/2014 11:05: Respected Researcher If you find it so annoying just refer the emails to spam. In case you change your mind in future then you

[Wien] seems you do not have the intel fortran compiler in your path

Dear Users I am trying to install Wien2k 11 on Fedora 19. I have install intel ifort compiler successfully. The command ''which ifort'' shows this result '' /opt/intel/composerxe-2011.2.137/bin/intel64/ifort '' I put the compiler in the path by editing ''nano /etc/bashrc'' I am pasting last

Re: [Wien] seems you do not have the intel fortran compiler in your path

(source /etc/bashrc) after you saved your changes in it? On 1/17/2014 1:02 PM, Masood Yousaf wrote: Dear Users I am trying to install Wien2k 11 on Fedora 19. I have install intel ifort compiler successfully. The command ''which ifort'' shows this result '' /opt/intel/composerxe

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

Dear Fellows I know how to calculate contour charge density plots for certain planes. I want to quantify the charge density (as a single value of charge density) in between two species i.e., along the bond length. Kindly suggest a way to quantify the charge density.  Thank You Best wishes

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

program (listed on the wien page under software goodies) for details. regards Georg Am Wed, 15 Jan 2014 00:37:53 -0800 (PST) schrieb Masood Yousaf masoodyous...@yahoo.com: Dear Fellows I know how to calculate contour charge density plots for certain planes. I want to quantify the charge

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

Respected Dr. Luana Thanks for the ellaboration. Best wishes Masood On Wednesday, January 15, 2014 2:43 PM, Víctor Luaña Cabal vic...@fluor.quimica.uniovi.es wrote: On Wed, Jan 15, 2014 at 09:44:58AM +0100, Georg Eickerling wrote: Hi, I guess you are asking for something like Baders

Re: [Wien] papers published with Wien2k

Dear Tendeloo A short, quick and convenient way is to insert your publication through the fallowing form. After they will appear on the list soon. http://www.wien2k.at/papers/publ_input1.html Best wishes Masood On Tuesday, January 7, 2014 11:17 PM, Fabiana Da Pieve

[Wien] How to show Charge density in contour plots interms of Numerical values on each isoline ?

Respected Community Members We want to view charge density in contour plots as a Numerical value on each isoline instead of colour basis as indicated by thermometer. Kindly provide guiding steps to complete this task. I will be grateful for your help. Thank You Best wishes Masood

[Wien] ZnIn2Te4 structure confusion

Respected community members Can we treat ZnIn2Te4 structure as a spinel having 퐹푑-3푚 227 as a space group? Its structure is still contradictory discussed in the literature. Some studies suggest it as a defectchalcopyrite (DC) with (I4) structure and other reports suggest a defect-stannite

Re: [Wien] ZnIn2Te4 structure confusion

Respected Stefaan Sir, Thank you for your response. we actually want to replace the anion in ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4, ZnIn2S4 we are certain that they have spinel structure with space group no. 227. So we want to execute ZnIn2Te4 in the same spinel

Re: [Wien] ZnIn2Te4 structure confusion

Thank you once again sir for your guidance. We will be fallowing your advice as we want to inspect a single trend. Best wishes Masood On Wednesday, November 13, 2013 5:46 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: Sir, Thank you for your response. we actually want to

[Wien] Fromat of positions of Species in Structure File

Respected Community Members, I would be thankful if someone confirms the Format of the position of the atoms. We generated the structure file for a spinel compound ZnAl2O4 by selecting the space group No Fd-3m #227, chosing cubic lattice constant and angles, Selecting positions

Re: [Wien] How to calculate optical absorption edge ?

, it requires to use a proper functional, allowing to overcome the inherent problems of DFT, which is a ground state theory, i.e. LDA+U for correlated systems or hybrid functional... Regards Xavier Le 7/9/2013 7:00 AM, Masood Yousaf a écrit : Dear Sir, thanks for your elaboration

Re: [Wien] How to calculate optical absorption edge ?

7/9/2013 8:44 AM, Masood Yousaf a écrit : I would be grateful if you guide me how to apply this tangent method to the data of imaginary part of the dielectric function. can I use Origin to apply this ?   Best wishes Masood From: Rocquefelte xavier.rocquefe

[Wien] How to calculate optical absorption edge ?

Dear wien2k users Kindly suggest how to calculate optical absortion edge in wien2k ? How it differs from band gap of material ? I read that first critical point in imaginary part of the dielectric function represents optical absorption edge. But how to ensure that which is the first critical

Re: [Wien] How to calculate optical absorption edge ?

). In contrast, the optical gap is related to an excitation using photons, thus it respects the dipolar transitions rules (this gap is usually larger than the fundamental band gap). Regards Xavier   Le 7/9/2013 3:07 AM, Masood Yousaf a écrit : Dear wien2k users Kindly suggest how

Re: [Wien] Wien2k 13 installation without FFTW3

Respected Community Members I just want to give a suggestion. I see off and on emails regarding WIEN2k installation. May any one make a screen video of installating WIEN2k with proper pre-requisite and a test run with parallel Job submission. Screen video recordings can be used to illustrate

Re: [Wien] (no subject)

Saurabh Samanta Structure file seems correct. Try adjusting internal free parameter e.g; 0.265 or round off. Best wishes Masood Universiti Tecknologi Malaysia From: saurabh samant saurabhsama...@gmail.com To: wien@zeus.theochem.tuwien.ac.at Sent:

Re: [Wien] Problem in calculating effective mass along High symmetry direction

://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html You need to run x lapw1 -dn. On 4/7/2013 7:54 AM, Masood Yousaf wrote: Respected Wien2k Community We are relatively inexperience in calculating effective mass. We see that some files are unreadable in x lapw2 -band -qtl -up . We try

[Wien] Problem in calculating effective mass along High symmetry direction

Respected Wien2k Community We are relatively inexperience in calculating effective mass. We see that some files are unreadable in x lapw2 -band -qtl -up . We try to fix the problem in many ways but problem persist. Kindly suggest the correction Commandline: x lapw2 -band -qtl -up Program

Re: [Wien] Problem in calculating effective mass along High symmetry direction

symmetry direction According the post is this link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html You need to run x lapw1 -dn. On 4/7/2013 7:54 AM, Masood Yousaf wrote: Respected Wien2k Community We are relatively inexperience in calculating effective mass. We

[Wien] How to do Gaussian Broadining for Density of state upto 0.0001.

Dear Wien2k Users, My material is indirect band gap at (K-Gamma). The band gap value with GGA is 0.701 eV from Analysis. The problem is that In TOTAL DENSITY OF STATES (TDOS), Only very small states are crossing Fermi level. States are litlle shifted towards higher energy. What does crossing

[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

Respected Wien2k Users This is my second email although the problem looks simple. I tried to make 2 band gap plots adjacent (parallel) to each other in xmgrace but when I try to insert the second band gap plot in xmgrace in seperate graph(adjacent to 1st plot), it does not appear. I tried

[Wien] Error in (x joint) calculating optical properties.

Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' -? can't open unit: 23?? ?'JOINT' -? filename:

[Wien] Error in (x joint) calculating optical properties.

or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors

[Wien] Error in (x joint) calculating optical properties.

, Masood Yousaf wrote: Thank you Sir, Your attached Thread propose the fallowing solution. You could create a blank Fe.symmat1up and rerun x joint for the time being Would you explain how to creat this blank Fe.symmat1and where to put this ? I am new in this area so kindly eleborate

[Wien] Error in Lapw1 using mBJ

Dear Users I am having problem in executing a file with mBJ. Fallowing error comes in Lapw1. Kindly guide me how to correct this error Error in LAPW1 ?'SELECT' - no energy limits found for L= 0??? ?'SELECT' - E-bottom -200.0?? E-top -200.0??? Thank you

[Wien] Error in Lapw1 using mBJ

at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, May 10, 2012 9:52 PM Subject: Re: [Wien] Error in Lapw1 using mBJ When does it occur? Directly at the 1st iteration or later? On Thu, 10 May 2012, Masood Yousaf wrote: Dear Users I

[Wien] How to show high symmetry directions in the Primitive Brillouin zone?

Dear All Wien2k users I want some guidelines how to draw symmetry direction K W L Gamma X in primitive Brillion zone Thank You all -- next part -- An HTML attachment was scrubbed... URL:

[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further

Respected wien2k users I am facing an unsual problem while running different oxides material on wien2k with MBJ. But some of the oxides do not go further from LAPW2 -VRESP. It keeps on running but the process never ends . Similar oxides with similar structure are successfully executed with MBJ