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 1.ATOM S 4 CORE STATES :1S 001: 1S -175.485261107 Ry :2S 001: 2S -14.238881461 Ry :2PP001: 2P* -10.241763425 Ry :2P 001: 2P -10.149047898 Ry
cas.scfcdn 1.ATOM S 4 CORE STATES :1S 001: 1S -175.486319774 Ry :2S 001: 2S -14.239790578 Ry :2PP001: 2P* -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 <krish....@gmail.com> wrote: > Dear Wien2k Users, > > My question is, I am not sure, how to choose the core_E2 value. > > The only core values available for S-atom in the SCF file are: > > 1.ATOM S 4 CORE STATES > > :1S 001: 1S -175.486319774 Ry > > :2S 001: 2S -14.239790578 Ry > > :2PP001: 2P* -10.243054336 Ry > > :2P 001: 2P -10.150333457 Ry > > > If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining > values, I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL, > and XAS;. Has anyone ever tried K-edge XMCD? Could someone help me? > > Best regards, > > KRISH > > > > On Mon, 25 Jan 2021 at 16:00, KRISH <krish....@gmail.com> 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/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint >> Image PC Routine Line Source >> joint 0000000000420A0E Unknown Unknown Unknown >> joint 0000000000443534 Unknown Unknown Unknown >> joint 000000000040B368 MAIN__ 196 joint.f >> joint 0000000000402E5E Unknown Unknown >> Unknownlibc-2.17.so 00002B6258A68C05 __libc_start_main Unknown >> Unknown >> joint 0000000000402D69 Unknown Unknown Unknown >> 0.002u 0.003s 0:00.00 0.0% 0+0k 0+8io 0pf+0w >> error: command /opt/ohpc/pub/wien2k/18.2/joint upjoint.def failed >> >> >> I am not sure how to fix this. Could someone help me? >> >> Thank you. >> KRISH >> >> On Fri, 22 Jan 2021 at 18:14, KRISH <krish....@gmail.com> wrote: >> >>> Dear Wien2k Users, >>> >>> I am using wien2k 18.2 for the computation of XMCD spectra. >>> I tried to compute S K-edge XMCD spectra for my system (US). However, >>> whilst doing that I encountered a problem for the specification K-edge >>> values in the case.injoint file. >>> The injoint is given below. >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> *1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL >>> BANDINDEX-0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN >>> rydeV : output units eV / ryd / >>> cm-1XMCD : omitt these 4 lines for >>> non-XMCD-175.4856 : core energies in Ry (grep :1S case.scf) >>> /S K-edge1.6 0.6 : core-hole broadening (eV) for both >>> core states0.1 : spectrometer broadening (eV) >>> 6 : SWITCH 4 : SWITCH >>> 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : >>> BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)* >>> >>> For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure >>> about the K-edge. The only core values available for S-atom in the SCF file >>> are: >>> >>> 1.ATOM S 4 CORE STATES >>> >>> :1S 001: 1S -175.486319774 Ry >>> >>> :2S 001: 2S -14.239790578 Ry >>> >>> :2PP001: 2P* -10.243054336 Ry >>> >>> :2P 001: 2P -10.150333457 Ry >>> >>> >>> Can someone help, how can I select the higher core energy? >>> >>> >>> The corresponding case.inop file is given below: >>> >>> >>> >>> >>> >>> >>> *9999 1 number of k-points, first k-point-10.0 10.0 9999 Emin, >>> Emax for matrix elements, NBvalMAXXMCD 1 K optional line: for XMCD of >>> 1st atom and K-edge6 number of choices (columns in *outmat): 2: >>> hex or tetrag. case1 Re xx2 Re yy* >>> >>> *OFF ON/OFF writes MME to unit 4 * >>> >>> Am I missing anything here? Could someone help? >>> >>> Thanks in advance. >>> >>> >>> Best regards, >>> >>> KRISH >>> >>> >>> >>>
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