[Wien] Request to add my email to the WIEN2k mail list

2023-11-08 Thread RAKESH DAS
Dear Sir/ Madam, I am a registered user of WIEN2k having Registration ID Wien2k-3758. I want to add my email address (rak...@gkciet.ac.in) to the WIEN2k mail list. I request you to take necessary steps in this regard. Thanks, Dr. Rakesh Das Department of Physics GKCIET, Malda

[Wien] request to Robert Laskowski

2014-06-04 Thread John Rundgren
Dear W2k team, I should be much obliged if Robert Laskowski would introduce a new structeditor command so=orderallaintoconsecutivelayers(s,vec) analogous to sm=movealla(s,vec). For instance, I have successfully designed the supercell CORu0001-sqrt(3) x sqrt(3)R30deg using structeditor.

[Wien] request

2014-02-06 Thread Saleem Ayaz
Dear users   I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U.  I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and  Nd3Si1.25Se7.energydn are empty.  Please help me what is the

Re: [Wien] request

2014-02-06 Thread tran
Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users   I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U.  I used the command runsp_lapw -p

Re: [Wien] request

2014-02-06 Thread Saleem Ayaz
Dear Sir  I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give this error. Why the calculation show problem in  Nd3Si1.25Se7.energyup thoup I used -p forrtl: severe (24): end-of-file during read, unit 30, file

Re: [Wien] request

2014-02-06 Thread Peter Blaha
Most likely the problem is that you don't have a valid .processes file in your directory. Without that, wien2k neglects the -p switch ... Am 06.02.2014 10:36, schrieb Saleem Ayaz: Dear Sir I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give

[Wien] request

2011-12-06 Thread Ramkumar Thapa
Dear wien2k users, If any one has used the wien2k code (11.1 v) in core i7 machine with CENTOS 6 linux, and ifort composer xe (May 2011), please can you send me the OPTIONS in the insttalation of wien2k. Thanking you, R.K.Thapa India -- next part -- An HTML attachment was

[Wien] request

2011-12-06 Thread Gerhard Fecher
-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ramkumar Thapa [r.k.thapa at gmail.com] Gesendet: Dienstag, 6. Dezember 2011 11:44 An: A Mailing list for WIEN2k users Betreff: [Wien] request Dear wien2k users, If any one has used

[Wien] request

2011-12-06 Thread Ramkumar Thapa
Thapa [r.k.thapa at gmail.com] Gesendet: Dienstag, 6. Dezember 2011 11:44 An: A Mailing list for WIEN2k users Betreff: [Wien] request Dear wien2k users, If any one has used the wien2k code (11.1 v) in core i7 machine with CENTOS 6 linux, and ifort composer xe (May 2011), please can you send me

[Wien] request

2011-12-06 Thread Gerhard Fecher
Betreff: Re: [Wien] request Dear Prof. Gerhard, In what machine ur using the 11.1.075 ifort?? R.K.Thapa === On Tue, Dec 6, 2011 at 4:29 PM, Gerhard Fecher fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: please check the mailing list, just within the last few month there were many

[Wien] Request

2011-07-21 Thread imad khan
Dear Wien2k community, I am working on MgZnO in rocksalt and wurtazit structure my question is how to calculate linerization energy. plz any body help. Imad Khan Ph.D Scholar Material Modeling Lab Hazara University, Pakistan -- next part -- An HTML attachment was

[Wien] Request

2011-07-21 Thread Laurence Marks
Answer: don't. Except for molecules this is done by the code in a way that is good. 2011/7/21 imad khan imadkhanphy.hu at gmail.com: ??? Dear Wien2k community, I am working on MgZnO in rocksalt and wurtazit structure my question is how to calculate linerization energy. plz any body help.

[Wien] Request

2011-07-21 Thread Laurence Marks
As an addendum, you only really want to do the linearization energies yourself in the final steps for very precise calculations. If you really, really, really need to, see the FAQ and notes on the main webpage. On Thu, Jul 21, 2011 at 3:41 PM, Laurence Marks L-marks at northwestern.edu wrote:

[Wien] Request

2010-10-23 Thread ould mohammed brahim khalil
I have the honor and pleasure for you the send the message,Mr. Professor I inform you that I am a student search in laboratory of magnetism and high energy physics in Morocco. I worked on the ZnO thin films by ab initio from the code Wien2k 2007. but I found a problem how to deposit the vacuum

[Wien] Request

2010-10-23 Thread Peter Blaha
Use x supercell to generate a film with some vacuum. Am 23.10.2010 13:09, schrieb ould mohammed brahim khalil: I have the honor and pleasure for you the send the message,Mr. Professor I inform you that I am a student searchin laboratory of magnetism and high energy physics in Morocco. I

[Wien] Request

2010-10-21 Thread ould mohammed brahim khalil
I have the honor and pleasure to send you this message I inform you that I'm student Mauritanian in laboratory the high energy physics and magnetism in Morocco I work on ZnO thin films from ab initio, I really need your code to Win2k,but I don't have money to buy the code,I don't have a

[Wien] Request

2010-10-21 Thread susanta mohanta
You can go for either of the DFT codes like Quantum Espresso, abinit, exciting, elks, TBLMTO etc. These are free under gnu public license. 2010/10/21 Lukasz Plucinski pluto at physics.ucdavis.edu There exist some other freeware DFT codes online, I guess... On 10/21/2010 2:48 PM, ould