[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 calculations again? EXECUTING: /global/software/wien2k-13-1/bin/nmr -case probertite-opt-DOS -mode current-green -scratch /scratch/ -noco MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . ___ 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
[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 ___ 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
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 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 ___ 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
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 hybridization? On Thu, Mar 27, 2014 at 6:03 PM, t...@theochem.tuwien.ac.at wrote: 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 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 ___ 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 -- -- *Regards* VIJAY KUMAR GUDELLI ___ 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
[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 004A123A Unknown Unknown Unknown orb 0049FD36 Unknown Unknown Unknown orb 004540C0 Unknown Unknown Unknown orb 0041C7AF Unknown Unknown Unknown orb 0041BCB7 Unknown Unknown Unknown orb 0043946E Unknown Unknown Unknown orb 0040B2C5 init_ 294 init.f orb 004039F1 MAIN__ 103 main.f orb 004033DC Unknown Unknown Unknown libc.so.6 7F2B8AA96C8D Unknown Unknown Unknown orb 004032D9 Unknown Unknown Unknown Please help me with regards kkhan___ 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
[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 SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 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 004A123A Unknown Unknown Unknown orb 0049FD36 Unknown Unknown Unknown orb 004540C0 Unknown Unknown Unknown orb 0041C7AF Unknown Unknown Unknown orb 0041BCB7 Unknown Unknown Unknown orb 0043946E Unknown Unknown Unknown orb 0040B2C5 init_ 294 init.f orb 004039F1 MAIN__ 103 main.f orb 004033DC Unknown Unknown Unknown libc.so.6 7F2B8AA96C8D Unknown Unknown Unknown orb 004032D9 Unknown Unknown Unknown Please help me with regards kkhan ___ 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
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. ___ 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
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 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 hybridization? On Thu, Mar 27, 2014 at 6:03 PM, t...@theochem.tuwien.ac.at wrote: 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 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 ___ 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 -- -- Regards VIJAY KUMAR GUDELLI ___ 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
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 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 hybridization? On Thu, Mar 27, 2014 at 6:03 PM, t...@theochem.tuwien.ac.at mailto:t...@theochem.tuwien.ac.at wrote: 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 atoms in the band structure? Specifically, as shown in these paper https://journals.aps.org/prb/__pdf/10.1103/PhysRevB.81.155103 https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103 Thanks in advance. -- -- Regards VIJAY KUMAR GUDELLI ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 -- -- _Regards_ VIJAY KUMAR GUDELLI ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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
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 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 calculations again? EXECUTING: /global/software/wien2k-13-1/bin/nmr -case probertite-opt-DOS -mode current-green -scratch /scratch/ -noco MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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
