[Wien] error message occurred in excuting current integration

Dear all, I run nmr calcualtions for a borate mineral of probertite using the latest version of NMR module, however, I encoutered the following error message although I still got the NMR integration results. I am wondering if I can ignore these error messages, or I should fix it and run nmr

[Wien] Reg; Percentage of hybridization

Dear WIen2k Users, Is it possible to calculate the amount (percentage) of hybridization of the atoms in the band structure? Specifically, as shown in these paper https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103 Thanks in advance. -- -- *Regards* VIJAY KUMAR GUDELLI

Re: [Wien] Reg; Percentage of hybridization

Yes, with band-character plotting. The size of a circle is proportional to the percentage of state of an atom (see Sec. 8.18 in the user's guide). On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear WIen2k Users,  Is it possible to calculate the amount (percentage) of hybridization of the

Re: [Wien] Reg; Percentage of hybridization

Dear Prof. Tran sir, Thanks for your kind response sir. Now I got the relation for the percentage of the hybridization. But still I have a small query, how we can estimate the actual size of the radius, it means the exact percentage of

[Wien] (no subject)

Dear All Please help me i am doing calculation by using GGA+U, but i get this problem forrtl: severe (24): end-of-file during read, unit 10, file /auto/scratch/azam/job_4443022.arien.ics.muni.cz/case/case.dmatup Image              PC                Routine            Line        Source orb        

[Wien] program for configuration of case.indm and case.inorb

Dear Prof. Blaha, I have somme problemes regarding my configuration of .inorb and .indm files. are there a program for that many thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] (no subject)

Apparently, there is a problem with the file case.dmatup/dn which contains the density matrix. The 1st thing to do is to check that your input files case.indm and case.inorb are ok and consistent with each other. On Thu, 27 Mar 2014, kalsoom Khan wrote: Dear All Please help me i am doing

Re: [Wien] program for configuration of case.indm and case.inorb

Hi, If you want help you need to explain in more details what are your problems. F. Tran On Thu, 27 Mar 2014, paul ivanovich wrote: Dear Prof. Blaha, I have somme problemes regarding my configuration of .inorb and .indm files. are there a program for that many thanks.

Re: [Wien] Reg; Percentage of hybridization

You can find this kind of information in case.qtl, where for each k-point and band, the s, p, d etc. decomposition is written. On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear Prof. Tran sir,    Thanks for your kind response sir. Now I got the relation for the

Re: [Wien] Reg; Percentage of hybridization

You can also look at the partial DOS and for semi-quantitative analysis you find the integral over these DOSes as function of energy in case.outputt. Am 27.03.2014 15:49, schrieb vijaykumar gudelli: Dear Prof. Tran sir, Thanks for your kind response sir. Now I got

Re: [Wien] error message occurred in excuting current integration

Hi, I do not think you can ignore this. 3 parameter in ZGEMM is the size of the matrix which can be vector size or number of eigenvalues. And this should be correct. Check the energy files in nm_xxx subdirectories. regards Robert On 27 March 2014 AM 3:53:19 Bing Zhou wrote: Dear all, I