[Wien] XMCD spectra

2019-05-04 Thread KRISH
does not match with experiment. Any help will be highly appreciated. Thank you. KRISH ___ 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] XMCD S K-edge

2021-01-22 Thread KRISH
to unit 4 * Am I missing anything here? Could someone help? Thanks in advance. Best regards, KRISH ___ 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

Re: [Wien] XMCD S K-edge

2021-01-25 Thread KRISH
Dear WIEN2k users, The above mentioned case.injoint input file gives me syntax error when I do x joint -up forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint Image PCRoutineLine

Re: [Wien] XMCD S K-edge

2021-02-01 Thread KRISH
*-10.243054336 Ry :2P 001: 2P -10.150333457 Ry How can I resolve the issue? Could you help me? Thank you. KRISH On Sun, 31 Jan 2021 at 15:26, KRISH wrote: > Dear Wien2k Users, > > My question is, I am not sure, how to choose the core_E2 value. > > The only core values avail

Re: [Wien] XMCD S K-edge

2021-01-31 Thread KRISH
? Best regards, KRISH On Mon, 25 Jan 2021 at 16:00, KRISH wrote: > Dear WIEN2k users, > > The above mentioned case.injoint input file gives me syntax error when I do > x joint -up > > forrtl: severe (59): list-directed I/O syntax error, unit 5, file > /home/krish/WIE

Re: [Wien] XMCD S K-edge

2021-02-03 Thread KRISH
this? Could you help me? Thank you. KRISH On Mon, 1 Feb 2021 at 19:36, KRISH wrote: > Prof. Peter Blaha, > > I used spin polarized + spin-orbit calculation. I have got the spin-up and > spin-dn S-1s core energies. > Here are the core energy values: > cas.scfcup >