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

hanks, David olms...@berkeley.edu 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

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

plain DFT groundstate eigenvalues, typically lt. 1 % error as compared to 10 % error in comparison with experiment. 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 t

[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,

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

My 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=b

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

them to your own calculations. -----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 determ

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

Peter, Thank you very much for the help. My job has only just made its way through the queue, but I can see just from the memory usage that you are right and this is going to be much quicker. RMT is now 0.63 for H instead of 0.47, etc. Best regards, David __

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

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 of

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

ge, though, I 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

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

ult were smaller, it could 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] Why is "sleep $delay" commented out in lapw1para_lapw?

am using version 14.2 on a large linux cluster 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 Dav

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

(and various other things) set in parallel_options. Not the most clear answer, sorry. On Mon, Apr 6, 2015 at 11:32 AM, David Olmsted wrote: > Hi, > >There has been no response to my suggestion that in lapw1para_lapw, the > line “#sleep $delay” be changed to “sleep $delay”.

Re: [Wien] Which fermi energy for XPS?

d vary a bit. (I hope you have 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 en

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

. For your case: increase it until you get a stable 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

Re: [Wien] Which fermi energy for XPS?

t "electrons", we count atoms/unit cell. 18 x 4 atoms should 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, to

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

to see if it is significant, or perhaps even 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.

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

take the 2p-energy (with core-hole) with respect 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 usin

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

o have this properly output in the "right" units. On Mon, Apr 13, 2015 at 1:37 PM, David Olmsted 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 > sec