[Wien] Comparing Total Energies

in the small and large unit cells. In this case some numerical noise (e.g., from the FFTs) can introduce some errors. But actually, what do you mean by I can't compare? My recommendation: use the same unit cell. F. Tran On Tue, 10 Jul 2012, David Tompsett wrote: Dear All, I have

[Wien] Comparing Total Energies

and symmetry as for the low symmetry. Why is this the case? What is the effect of having different sized unit cells? Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710

[Wien] How to make Root3xRoot3 supercell

VESTA (http://jp-minerals.org/vesta/en/) also has good utilities for letting you redefine the unit cell vectors via a matrix transformation. David. On Sat, Jun 30, 2012 at 5:59 AM, Laurence Marks L-marks at northwestern.eduwrote: Try cryscon (http://www.shapesoftware.com), perhaps also

[Wien] Strange results lapwdm

Blaha pblaha at theochem.tuwien.ac.atwrote: You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something Am 06.06.2012 14:11, schrieb David Tompsett

[Wien] Strange results lapwdm

104670.12 (large number) Adding a negative sign will change the calculation: RINDEX = -11 = 1/r**krad for krad 10 = :XOP ? (small number) File of reference: $WIENROOT/SRC_lapwdm/radint.f On 6/7/2012 7:08 AM, David Tompsett wrote: Hi Peter, Thanks for the response. The option r-index = 11

[Wien] Strange results lapwdm

Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the

[Wien] Radial expectation lapwdm

Dear All, I need a little help with the program lapwdm. I am trying to quantify the radial extent of d-orbitals of manganese ions. I wanted to use the expectation value r calculated by lapwdm using RINDEX=11, LSINDEX=1. I am not using SO-coupling and am using the latest release of Wien2k. A

[Wien] Questions on the quantitative understanding of DOS and partial DOS

. With kind regards, K. Balamurugan. David Tompsett. -- *K. Balamurugan Pittsburgh, USA. +1 412 961 5055* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next

[Wien] B_lat hyperfine field NMR

Dear All, Has anyone implemented a way to calculate the hyperfine field due to dipolar interactions between the nuclear spin and the electron spin density outside the muffin tin sphere? This is referred to as B_lat in Pavel Novak's notes on hyperfine calculations in Wien2k. Many thanks, David

[Wien] Suggestion for LOPW error

Dear All, There have been several discussions over the past year regarding errors of LOPW plane waves exhausted in high symmetry cells. I have recently come across the same problems in a cubic (space group 212) cell. I could only avoid them by taking RKmax up to 9.5. This however, seems to be

[Wien] Installation question

the eigenvalues should be. Has anyone seen such a problem before? Also, which part of the source code should print these eigenvalues? I would like to check if the problem is with IO by trying to flush the stream. Many thanks, David Tompsett. -- next part -- An HTML attachment

[Wien] Calculation for Heavy atom

not consistent with Z edit Elemant120.inst and rerun lstart afterwards or change Z in StructGen! If I try to put 5g states into case.inst (for element #120) lstart stops with a format error. Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Magnetic order with hybrids and DFT+U

Dear All, I am considering calculations of magnetic order in transition metal anion compounds. Is anyone aware of cases where DFT+U predicts the wrong magnetic order compared to experiment, but where hybrids predict correctly? Thank you, David Tompsett. -- next part

[Wien] Forces using Tetra

. to partial occupancies? Therefore, can I trust the calculated forces in a metallic system? Can I use the total energy from Tetra for metals reliably? Many thanks for any help, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Forces using Tetra

Hi Laurence, Is there any explanation or reference as to why they are OK? The Bloch paper suggests that they won't be. Cheers, David. 2011/7/28 Laurence Marks L-marks at northwestern.edu The forces are fine. On Jul 28, 2011 4:55 AM, David Tompsett dat36 at cam.ac.uk wrote: Dear All, I

[Wien] Stress

30 of that paper. Is any in particular difficult for LAPW methods? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110722/ac4b75b2/attachment.htm

[Wien] Treating d and f states of Eu using SIC

Dear Alay, DFT+U is more than just a SIC correction method. It corrects some self-interaction, but also incorporates Hartree-Fock effects via a Coulomb matrix. See PHYSICAL REVIEW B 79, 035103 (2009). To tread both d and f electrons try: EuTe.inorb 1 1 0nmod, natorb, ipr

[Wien] how to find Stoner parameter using wien2k

Hi Shamik, Sayed's advice is good. There are also some procedures based on Fixed spin moment calculations. You will have to think carefully about whether your system is metallic or locaised type. The links in the appendix to this paper should help: Ylvisaker and Pickett, PHYSICAL REVIEW B 79,

[Wien] K-point parallel with MPI

? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/18b7efad/attachment.htm

[Wien] Warning in lapw1

, but don't understand why I see the warning here. Does anyone know what the cause is? I am running using MPI parallel over 24 cores. Will the parallelisation setup affect this cluster size problem? Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL

[Wien] Interesting effect of RLO's with Spin Orbit

atoms are light, so I expected the RLO's would have little effect. I did sensible things like converge with respect to the emax in case.in1, k-points, IFFT factor=4. Many thanks for your help, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] MPI Strategy

strategy more generally? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110401/727edd5b/attachment.htm

[Wien] Runtime problem with lapw1_mpi

.storage.cluster node-h18.storage.cluster 1:node-h17.storage.cluster node-h17.storage.cluster 1:node-h17.storage.cluster node-h17.storage.cluster granularity:1 extrafine:1 lapw2_vector_split:1 Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Linearization of Low-lying s-state

Dear All, I am performing calculations on slabs of the material LiFePO4 using GGA+U in the latest Wien2k release. To perform min_lapw internal parameter optimisation I reduce the RMT's and use R=1.06 for Phosphorus. This results in a need to reduce the default for energy separation of core

[Wien] problem with DOS calculations

Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

Dear Jian-Xin, The Fermi surface can not be plotted from a parallel calculation because XCrysden needs the eigenvalues from a single case.output1* file. From a parallel calculation a separate case.output1* file is produced for each cpu. So to solve the problem you need to write a small script

[Wien] Missing lapwdmc

Dear All, After recently updating to the latest version of Wien2k I found that the lapwdmc executable had not been produced, but the real version had been. I copy the compile.msg below from SRC_lapwdm/. Does anyone know how I can fix this problem? Thank you, David. -- David A. Tompsett

[Wien] Problem Energy Sep LAPW2 ACTUALLY MKL PROBLEM

at the link above. Thus it may appear that one's code is working well and then odd errors will occur for particular cases. After rebuilding my Wien2k with either old MKL 9.1 or the latest 10.2.2.025 the problems disappeared. Best wishes, David Tompsett. -- David A. Tompsett Quantum Matter

[Wien] Problem with Energy Separation in LAPW2

this problem or where I should look to solve it? Many thanks, David Tompsett. Peter Blaha wrote: Please check case.output2 D.A. Tompsett schrieb: Dear All, I am trying to run a supercell calculation of transition metals in a Laves AB2 type phase. The supercell contains 96 atoms

[Wien] Problem with Energy Separation in LAPW2

EIGENVALUES BELOW THE ENERGY -9.0 Please advise me as to how to proceed. Thank you, David. Peter Blaha wrote: You are doing k-parallel calc ! What says lse ? Check the individual case.output2_xx files ! David

[Wien] lcore Stops

Dear All, I am having a problem while attempting an scf calculation of Ag5Pb2O6. In setting up the calculation the default RMT's mean that there is core charge leakage from the large Pb atom if one uses the default separation energy of 6.0Ry. I have tried to get around this in two ways: 1) Set

[Wien] Checking L,M Basis for new Local Rotation Matrix

Dear All, I have changed the local rotation matrix for an atom in my system from the default found by program SYMMETRY. I have determined what I think the new L,M basis should be according to the prescription in reference Kara and Kurki-Suonio 81. In the UG it says Perform a run of LAPW1 and