Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

to the valence-band maximum (of a undoped case). Am 13.04.2015 um 18:04 schrieb David Olmsted: Dear Peter and all list members, [Peter, thanks again for the response below.] I am modeling XPS binding energy using a one-half core-hole, offset by background charge. I am looking at the Al

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

in the right units. On Mon, Apr 13, 2015 at 1:37 PM, David Olmsted olms...@berkeley.edu wrote: Laurence, Thank you for the suggestion. It makes sense, but it may not work here. For the 48 atom supercell of AlPO4, excluding the two P atoms that are second neighbors of the Al with the half core

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

to correct for it? Apparently I cannot compare the Fermi energy of different runs, each with one-half of a core-hole but different numbers of atoms, because of the issue of the zero of energy that Peter Blaha points out below. Thanks, David David Olmsted Assistant Research Engineer

Re: [Wien] Which fermi energy for XPS?

be a reasonable number. Your k-mesh sounds ok. PPS: without core hole: the small and large cell should give identical results when the k-mesh is equivalent (and all other computational parameters, in particular RMT values, too). Am 11.04.2015 um 00:45 schrieb David Olmsted: Ouch! That is too bad

[Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

energy of different runs, each with one-half of a core-hole but different numbers of atoms, because of the issue of the zero of energy that Peter Blaha points out below. Thanks, David David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building

Re: [Wien] Which fermi energy for XPS?

used comparable k-meshes. This means the mesh for the 2x2x1 supercell should be by by a factor of two smaller in x,y than for the primitive cell (eg. 2x2x2 vs 4x4x2) Am 10.04.2015 um 19:33 schrieb David Olmsted: I am modeling XPS binding energy using a half core-hole, offset by background

Re: [Wien] Why is sleep $delay commented out in lapw1para_lapw?

situation. Am 06.04.2015 um 21:37 schrieb David Olmsted: Laurence, Thank you for the response. As I mentioned in my first try at this issue last week, I have put the sleep $delay back in, and it does seem to have helped. I think I have less failures when the lapw1 processes are being

Re: [Wien] Why is sleep $delay commented out in lapw1para_lapw?

, sorry. On Mon, Apr 6, 2015 at 11:32 AM, David Olmsted olms...@berkeley.edu wrote: Hi, There has been no response to my suggestion that in lapw1para_lapw, the line “#sleep $delay” be changed to “sleep $delay”. Perhaps I have not given enough information. In the userguide

[Wien] Why is sleep $delay commented out in lapw1para_lapw?

with TORQUE. I was using a revised version of a parallel_options file from a post by Lawrence Marks which included set delay = 0.25, and was surprised to discover this did not actually take effect in lapw1para_lapw. Thanks, David David Olmsted Assistant Research Engineer Materials Science

[Wien] At least on the NSF supercomputer Trestles, the line sleep $delay in lapw1para_lapw should not be commented out

be set by the user in parallel_options. Best, David David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University of California Berkeley, CA 94720-1760 ___ Wien mailing list Wien

Re: [Wien] 96 atom system runs lapw0 quickly, lapw1c running for days

am not saying this is the right one. Best, David David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University of California Berkeley, CA 94720-1760 ___ Wien mailing list Wien

[Wien] Nuclear charge shows as lowered with core hole (:NEC lines)

in the calculation, or just something in the reporting?  (I was unable to find anything on this in the mail archive.) case.stuct, case.inc and case.inm follow. Thanks, David David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University

Re: [Wien] Determine primitive cell and positions, CXZ LATTICE 15_B2/b

. -Original Message- From: David Olmsted [mailto:olms...@berkeley.edu] Sent: Thursday, March 19, 2015 9:04 AM To: 'wien@zeus.theochem.tuwien.ac.at' Subject: Determine primitive cell and positions, CXZ LATTICE 15_B2/b Dear reader, I am trying to determine the primitive cell and positions

[Wien] Determine primitive cell and positions, CXZ LATTICE 15_B2/b

thanks for any help. David David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University of California Berkeley, CA 94720-1760 --- case.struct troll_icsd CXZ LATTICE,NONEQUIV.ATOMS: 14 15_B2/b MODE OF CALC=RELA unit=bohr

[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?

Peter, Thank you very much for your help. Together with the large P-s charge in :EPL it tells you, that you should lower the P-s parameter in case.in1 to -1.34 Whether one sets in addition a second l=0 Eparameter in case.in1 depends on the E-separation between these EPL and EPH values,

Re: [Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?

. In addition, final state screening effects are better accounted for. Am 06.03.2015 um 00:44 schrieb David Olmsted: Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem? WIEN2k_14.2 (Release 15/10/2014) Quad-Core AMD Opteron(tm) Processor 2378 Linux cluster

[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?

group of Mark Asta David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University of California Berkeley, CA 94720-1760 == case.struct === metavar_v P 12 14_P21/n