Re: [Wien] DMFT

You can try TRIQS as DMFT interface for wien2k. This is the link for more information: https://triqs.github.io/dft_tools/2.1.x/guide/conv_wien2k.html Good luck. El jue., 8 de julio de 2021 10:29 p. m., delamora escribió: > [image: Boxbe] This message is

Re: [Wien] (no subject)

Dear Qassim The problem is in RMT of your structure so in the initialisation use 5% to reduce it then it will works. Good luck. On Mar 4, 2016 10:23 AM, "Qasim Mahmood" wrote: > Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 > with space group

Re: [Wien] Electrical properties

*** ___ 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/wien@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student

[Wien] Layer of BaF2

/reg_user/faq/qtlb.html Trying to change the Energy-parameters,or RMt but nothing worked Please i need a help Best regards -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou

[Wien] Error in Rhombohedral (R3C) positions

ISPLIT= 0 O NPT= 781 R0=0.0001 RMT=0.1000 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS -- Mourad BOUJNAH PhD

[Wien] Thin Film

://www.sciencedirect.com/science/article/pii/S0030401813006251. If you can help me, I will be very grateful. Best regards -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com

Re: [Wien] (no subject)

@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com boujnah.mou...@gmail.com**Research is to see what everybody else has seen

Re: [Wien] Effective mass

Dear Wien2k users, I have installed Wien2k_13 and i want to calculate the effective mass from Wien2k code and Thank you for your help. Cordially 2014-03-07 21:52 GMT+00:00 mourad boujnah boujnah.mou...@gmail.com: Dear Wien2k users, I have installed Wien2k_13 and i want to calculate

[Wien] Effective mass

Dear Wien2k users, I have installed Wien2k_13 and i want to calculate the effective mass from Wien2k code and Thank you for your help. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706

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

___ 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/wien@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high

[Wien] Wien2Triqs TRIQS

you all for your understanding. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com boujnah.mou...@gmail.com**Research is to see what everybody else has seen

Re: [Wien] TRIQS for DMFT

package for python. In Ubuntu, it is installed with sudo apt-get install python-h5py [ http://ipht.cea.fr/triqs/installation/ubuntu.html] For other Linux distributions, you can search the internet. On 12/14/2013 5:18 PM, mourad boujnah wrote: Dear users, I want to install the TRIQS

[Wien] TRIQS for DMFT

) -- Configuring incomplete, errors occurred! boujnah@boujnah:~/build$ *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Please help me to solved. Thank you in advance. -- Mourad BOUJNAH PhD Student in laboratory of magnetism

[Wien] GaN film with monolayer

' - atomposition of jatom 0.167 0.667 0.000 'ROTDEF' - atomposition of index 0.333 0.333 0.0441878 * Thank you for reading this mail. Any comment will be very helpful for me. Cordially. -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high

[Wien] Quantum dot with Wien2k code

and solve this problem. Thanks in advance SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 'SETFF1' - KKK= 0 0 1 'SETFF1' - IIx= 0 0 1 'SETFF1' - IFFT= 48 2 -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high

[Wien] Quantum dot

to compute the elastic properties of QDs such elasticity and strain. Could you please help me? With kind regards -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com **Research

[Wien] mbj error

- Error stop error Please can you help me to overcome this problem .? Cordialy -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com **Research is to see what everybody

Re: [Wien] mbj error

/1 Tomas Kana k...@seznam.cz Dear Mourad Boujnah, Just a guess: Do you perform a non-magnetic or a spin polarized calculation? (in your directory you have Ferro-dos) If you initialized your structure as spin-polarized, you should use runsp_lapw instead of run_lapw If this is really

[Wien] Error in mbj (run_lapw -i 80)

' - max order of QR-alghorithm exceeded. Please help to resolve this problem and thank you in advance. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com

Re: [Wien] The Wien2wannier

yes I included the path in bashrc by running the command source .bashrc 2013/6/24 Elias Assmann elias.assm...@gmail.com On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So

[Wien] The Wien2wannier

:~/WIEN2k/Mourad/cr -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] XMCD and rare earth

-- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] LDA+U

one help how to find the correction u if we have some methods to calculate? Thank you in advance. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com

[Wien] can't see my graph in Wien2k_12

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706

[Wien] SpinOrbit and XMCD

the file zno.in2c. Now do: ls -als *.in2* what do you see ? check zno.in2c (if it exists) or compare it to zno.in2 . On 01/08/2013 12:29 PM, mourad boujnah wrote: Dear users of WIEN2k; I followed the steps mentioned in the userguide for calculating spinorbit and xmcd but I find

[Wien] SpinOrbit and XMCD

help me finding the cause? Best regards. -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com* -- next part -- An HTML attachment was scrubbed

[Wien] X dstart

0.125 0.250 'ROTDEF' - atomposition of index 0.375 0.375 0.750 there is a solution? Thank you in advance and cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email

[Wien] Help

Fortran compiler as listed in their release notes. For the latest 2013 release notes, go to: http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2013-release-notes/ On 12/4/2012 2:10 AM, mourad boujnah wrote: Dear WIEN2K users, please Wath is the ideal linux system

[Wien] Help

Dear WIEN2K users, please Wath is the ideal linux system to installing wien2k code. cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com

[Wien] find the error in the XMCD

a value 684 eV (L23-edges) but in the literature it's 576 eV for Cr, could you help me to find the error ? With the best regards -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email