[Wien] Are fractionally charged atoms possible in Wien2k?

What you are doing is identical to the 'virtual crystal approximation' -- search the wien2k mailing list archive for this. Shortly said: do a normal initialization first, and only afterwards change Z in case.struct and case.in2 (not in case.inst). As far as I remember, this can be done with 1

[Wien] runsp_lapw following afm_lapw

This is only because runafm is not guaranteed to be always correct (not yet detected bugs etc.). To be safe, you should therefor continue afterwards with a few iterations using runsp. If runafm was correct for your case, nothing will change. If there was a bug (or if the material wants to be

[Wien] in which direction do the spins point?

Which is the direction of the up- and down-spins with respect to the crystallographic axes when a spin-polarized calculation is performed? This is not defined as long as spin-orbit coupling is not included (to avoid confusion, it would be better to speak about majority and minority

[Wien] why artificial lowering of symmetry changes the total energy?

Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Computational Materials Engineering (CME) Center for Computational Engineering Science (CCES) RWTH Aachen University Mauerstrasse 5 DE-52064 Aachen Germany e-mail: stefaan.cottenier

[Wien] how to choose the value of NUME?

The parameter NUME defines the maximal number of eigenvalues and, as it is said in the User's Guide, has to be increased for unitcells with large number of electrons. How are the number of eigenvalues and the number of electrons related? Is it true that the two quantities are

[Wien] why artificial lowering of symmetry changes the total energy?

{1} - (26 Pmc21) or {2} - (11 P21/m). The total FM energy of {1} is -152655.214439 Ry and that of {2} is -152655.214842 Ry The precision of both calculations was 0.01 Ry since all the figures after the point are important for me. That looks like a difference that is

[Wien] Ls - HS

of 3.14 mb on the Co atom. So what do you think is wrong, here? Thanks in advance Bothina ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Computational

[Wien] -in1new N

switch in1new N means that, after Nth iteration, the program will update in1 file at every iteration. Hence when you do a run with in1new N and want to continue it with other parameters, still using in1new may affect your in1 file. You're right, Hashemi, I had a misconception here. The

[Wien] lapw2 / supercell problems

However, after using x supercell, upon reaching the 'x lapw2 -qtl' section of the calculation I have persistently encountered the error 'segmentation fault'. Any advice as to solving this problem would be greatly appreciated. See http://www.ghfecher.de/Fecher_CompileIntel.pdf , in

[Wien] QTL-B and Eigenvalues Below...

, Jul 25, 2008 at 10:18 AM, Stefaan Cottenier stefaan.cottenier at fys.kuleuven.be wrote: Dear wien2k community, I ran into a case that gave a QTL-B error in the first iteration. Following the FAQ, I therefore set the default 0.30 linearization energy to about 0.2 Ry below the :FER

[Wien] QTL-B and Eigenvalues Below...

Thanks Peter and Laurence. The suggestion on core states/Rmt value seem to solve it. Here are the results of the tests both of you suggested: I've two suspicions: a) Some problem with the struct file. It could be identical positions of one atom, wrong symmetry operations, wrong

[Wien] QTL-B and Eigenvalues Below...

Laurence Marks wrote: Wow, to me this is a clear red flag -- you have 10 too many electrons. All looks fine here too (data taken from the diverging run with LAPW): :NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE

[Wien] QTL-B and Eigenvalues Below...

Hello again, I have been too optimistic, yesterday. The reported problem (eigenvalues below...) did indeed disappear when I modified the sphere radii and/or put deep semi-core states in the core, as reported yesterday. But when I applied the same modification to a Cu atom at a different

[Wien] Wien2k_08.1 Compilation error

: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 -- Stefaan Cottenier Computational Materials Engineering (CME) Center for Computational Engineering Science (CCES) RWTH Aachen University Mauerstrasse

[Wien] error in lapw2

It does give out the EFG results. It's so fast because I am just trying a very simple example, Indium. To calculate the EFG, can I just run lapw2 alone or do I need run SCF first? Thank you for your help. Of course you have to do the scf cycle first. This is like asking: in order

[Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1 Compilation error]

I got lots of remarks: 'LOOP WAS VECTORIZED', though. That is not an error, just information. Look at the end of siteconfig_lapw for which programs have errors, and then look into the compile.msg file in the SRC_* directory of that program to see what the error really is. Concentrate on

[Wien] Cohesive energy in Wien2k

I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you please guide me about the file which consist it. See http://www.wien2k.at/reg_user/faq/cohesive.html Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[Wien] optimization(error)

As you run only dstart (and not x dstart -c -up/dn), you seem to have a nonspinpolarized run. But you use runsp. Stefaan Udai Pratap Verma wrote: Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job

[Wien] could not determine loc rot matrix

Dear wien2k community, I encounter a warning in the output of symmetry, see below. At first sight this has no harmful consequence, this case runs (mostly) fine. Do I have to worry about this? Thanks, Stefaan Original case.struct (one out of 10 inequivalent positions):

[Wien] could not determine loc rot matrix

Peter Blaha wrote: This is just an information. It finds the highest symmetry element (S4) along x. Then it takes the first 2, which is, however, also along x and thus the program detects that these directions are not orthogonal. Thus the program looks for another 2, finds it along y, and

[Wien] QTL-B and Eigenvalues Below...

Dear wien2k community, I want to come back to this thread, as I did not yet succeed to identify what is really going on. To summarize the original problem: a crash in lapw2 for impurities in Ge, with very large (actually **) QTL-B warnings and (sometimes) Eigenvalues below warnings in

[Wien] case.inst

The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of

[Wien] case.inst

Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. You're probably confusing spin moment (S) and total moment (J). For a d-orbital with 4

[Wien] about 4f electron

I want to learn how to calculate 4f electron, I do it as FAQ showed: Open core treatment of 4f(5f) electron?? but there is something error after I modified the case.inc case.in1 case.in2: first, it shows SELECT error, so I using small mixer parameter; but it shows Fermi error now, and then

[Wien] structure optimization using LAD+U

I am working on the magnetic properties of rare earth?iron compounds. I have a question in structure optimization. How to set the U and J parameters when using LDA+U method, since U and J can?t be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it

[Wien] EFG printout in Wien2k

I tried to calculate the EFGs in a Ba compound which has body centered orthorombic space group but I am confused about the printout of the EFGs. Can you tell me the relation between the printout V_{11}, V_{22} and V_{33} and the EFGs of V_{aa}, V_{bb}, and V_{cc}, where a, b, c are the 3

[Wien] Error during compilation

Do what it asks you to do: Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Look for instance in SRC_lapw1/compile.msg and read the detailed error messages there. Stefaan Disclaimer:

[Wien] core2quad processor

I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu. The program is using only 25%cpu. Any suggestion to increase the usage of cpu. Should I use parallel configuration to use all four cpu. Obviously yes. Provide a .machines file with four identical entries, and use the -p

[Wien] How can I run the job on the background?

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- NEW EMAIL Stefaan Cottenier Center for Molecular Modeling Ghent University Proeftuinstraat 86 BE-9000 Gent Belgium http://molmod.Ugent.be email: Stefaan . Cottenier

[Wien] Total DOS for spin-polarized calculation

I wanted to compute the TOTAL DOS for a non-spin-orbit spin-polarized calculation (FM and AFM) (...) I expected case.dos1evup and case.dos1evdn plots to look exactly the same but they do not. ??? For a ferromagnetic calculation, the up and dn DOS must be different. Otherwise, how could you

[Wien] case.ints

I am working with antiferromagnetic calculus and I would like to know how to modify case inst. Does anybody have an example? See the FAQ: http://www.wien2k.at/reg_user/faq/afm.html Stefaan

[Wien] 4f and LDA+U

I performed spin-polarized calculations on NdTiO3 compound and as excepted the fermi level lies at the 4f states (due to the strong localisation). (Probably a word is missing in your last sentence, which gives it the opposite meaning? == de-localization) The reason why LDA puts the 4f

[Wien] 4f and LDA+U

Regarding the two different values of Ef, I checked case.inorb and it seems ok. U is applied only on the f states of Nd: Yes, that file seems to be fine. 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3

[Wien] [Wien2k Users] ENE Warning

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] FW: [Wien2k Users] ENE Warning

The following message appears even when I have taken 816 k-points However the same value of the total energy comes that is -56165.959 QTL-B VALUE .EQ.2.21775 in Band of energy1.39668 ATOM=1 L= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /

[Wien] FW: FW: [Wien2k Users] ENE Warning

I do have f-states in my case. I want to know if it is advisable to take these f-states in the valence and do the calculation. Would it be more accurate? Moreover, during lstart, we give -6.0 Ry as the separation energy between core and valence. If we put -4.5 Ry, then does it mean

[Wien] Unit in struct file

When constructing a case.struct file using w2web, the lattice constants entered using the unit of Angstrom will be converted Bohr in the saved file, but the label above the lattice constant in case.struct file is kept as unit=ang. Is this intentional? Yes, it is. This label is only meant

[Wien] [Wien2k User Group] Volume optimization of Zirconium

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark

[Wien] Monoclinic setting in Wien2k-regarding

Since it is one of the limitations of Wien2k, I would like to know if negative atomic positions are permissible in Wien2k. No. But that is no problem, just take the complement (-0.38 == +0.62) Stefaan

[Wien] Partial ordering in UZr2

However, for calling the supercell program, a valid struct file has to be present. This struct file is the one for the completely ordered UZr2 structure -- hence you do have this file. The rest will be clear from the self-explanatory questions which the supercell program will ask you (have

[Wien] Monoclinic setting in Wien2k-regarding

However, w2web converts negative coordinates automatically to positive ones. I didn't know that (spending 99% of the time at the command line). Smart w2web! Stefaan

[Wien] Change in case.inso file for spin orbit coupling

Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] esepermin and eseper0 description

The descriptions for esepermin and eseper0 in case.in2 file in userguid and in DFT and family ... sec 6.1.4 are different, which one is correct? Indeed, the names were incorrectly switched. Whenever such a situation arises: it is the usersguide which is correct. When I want to do a spin

[Wien] [Wien2k] Step by Step tutorial for Supercell construction

There are not many mails (in the mailing list) on the construction of supercell in Wien2k. Probably, it is so user-friendly I guess. However, for a beginner like me, I would like to get a step by step introduction to construction of supercell and its implementation in Wien2k. I could not

[Wien] [Wien2k Users] Global Energy parameter

In which case the energy parameter is different for d and f orbitals? In those cases where you do have valence f-electrons, or when the f-states are only slightly above E_fermi. If they are kept same and that is what I usually do, Don't make such decisions yourself, unless you have a good

[Wien] [Wien2k Users] Global Energy parameter

I hope you remember that you gave the suggestion of changing the energy parameter from 0.90 to 1.3. (my earlier mail on some errors) No, I don't remember that ;-) After you suggested that, I have kept the energy parameter for d and f orbitals as 1.30 (1.20 also is quite a good value, the

[Wien] cohesive energy calculation

I am new user . I am trying to find the energy of Zr(hcp) metal when lattice parameter are too long more than 10A but for such big lattice constant scf cycle is not running and showed an error message in lapw0. Is it installation problem while it is running for real lattice parameter. For

[Wien] Problems of HCP Tb

I am running wien version wien2k 08_03 (consider upgrading -- this version is almost 2 years old, and you miss quite some features and fixes) I have been trying to simulate hcp Tb for weeks, no matter whatever I did (including change the parameters and use different method such as

[Wien] Problems of HCP Tb!!! (the second time)

The reason I use *kpoints = 1000* is because I refered to S. Cottenier's book ---Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction, it uses kpoints = 912 for hcp-Cd That is in the irreducible part of the Brillouin zone (= number of lines in

[Wien] Problem of HCP Tb (the third time)

Comments are pasted at the relevant places: After a regular GGA+SO scf, commamd line: *runsp -ec 0.0001 -cc 0.0001 -so -i 1000* then i got some results as follows: :ENE:-46876.608343 Ry :MMTOT: 11.92563 uB :MMI001: 5.81891 uB

[Wien] Problems of HCP (the fourth time)

I think there was a misunderstanding about my first question: case.scfdmup * Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta)

[Wien] Problems of HCP Tb (The fifth time)

Before my new problems, I didn't agree with one of your point in last email about the free Tb atom, you said: free Tb atom f^9s^2 ,the free atom has (7-2)+(+3+2)=10 mu_B for f-electrons only, and an extra 1 mu_B by the d-electron (ferromagnetic intra-atomic 5d-4f coupling)

[Wien] Force calculations: a problem with Bi

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 ZWIJNAARDE Belgium http://molmod.Ugent.be email: Stefaan.Cottenier /at/ UGent.be

[Wien] [Wien2k User Group] Lattice stability in bcc, fcc and hcp and other crystal structures

We consider that the stable ground state of a metal is bcc. The fcc structure is the high temperature phase. To calculate the enthalpy of transformation of the fcc to bcc, we consider the following Enthalpy of transformation =ENE(fcc)-ENE(bcc) Now for this above equation, do we have to

[Wien] [Wien2k User Group] Lattice stability in bcc, fcc and hcp and other crystal structures

Is there any way out to simultaneously optimize the lattice parameters and the internal coordinates in w2web? You might read the structure optimization notes at http://www.wien2k.at/reg_user/textbooks/ (in particular Sec. 5) Stefaan

[Wien] [Wien2k User Group] Lattice stability in bcc, fcc and hcp and other crystal structures

1. I want optimized positions in case of experimentally known crystal structures. Does it really help? Is it worth doing? I may be wrong or may be doing what is not required. 2. I want to do only internal coordinates optimization for metastable phases. Is it incomplete? It all depends

[Wien] problem with DOS calculations

Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very

[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

Do this thought experiment: take a structure with, say, 5 different inequivalent positions for the same element, and then do something unphysical: replace on one of the positions only the element by the next element in the periodic table. Would that really matter? Well... Or do the following

[Wien] How to flip the spin during AFM calculations

/. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan

[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark

[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

But then how to tackle with the point you raised (point no.2) One thing would be to vary c/a with constant volume (option 2), but then I do not have a priori information on the optimized parameters. So what? The total energy tells you in which direction you have to change the volume

[Wien] [Wien2k Users] Supercell Construction of UZr2

Read your error message before asking: forrtl: severe (64): input conversion error, unit 20, file /group5/cg/sghosh/WIEN2k/lapw/U-Zr2_DELTA/U-Zr2_DELTA.struct You probably made a typo in that file (one space too much, or a decimal point at the wrong place,...) Stefaan

[Wien] Fermi contact Interaction

I have a paramagnetic unit cell with a Re with an electron spin of 1 and three other non-paramagnetic ions. I have built a supercell and have run these calculations a few times using various number of kpoints, magnetic calculations with antiferromagnetic calculations, etc. However, I

[Wien] [Wien2k Users] Supercell Construction of UZr2

Then it asked if we have to choose a new struct file, I chose no. Choose yes. nn 'knows' this better than you. Although this step is somewhat redundant, sgroup will make the better choice, irrespective of having accepted this change or not. When I clicked on view outputsgroup The

[Wien] [Wien2k Users] Spin Orbit Coupling in UZr2 Supercell

I have two queries 1. Initially I took 2x2x2 cell. 2. Does it make sense to choose a 3x3x3 cell for the same? To see if ENE changes. I had taken 2 points in xkgen. How can we know? It all depends on what you want to do, and on what you have tested in terms of convergence/accuracy

[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

was run and it did not give any errors. (Removed # from x dstart only) When I chose energy vs volume in plot; it gave a linear variation and not like what is given in the UG guide for TiC. Can you please tell me if I have done any mistake? Suddhasattwa Ghosh -- Stefaan Cottenier

[Wien] problem in intialization

I am trying to run SCF in NaCl phase. Following error in dstart is reported 'DSTART' - can't open unit: 15 'DSTART' -filename: cdo.in2c 'DSTART' - status: old form:

[Wien] energy per unit cell

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] Density error when switching off the symmetry of Aluminum FCC

?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular

[Wien] How to calculate orbital moment and HFF?

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] excited state of a system

I have a basic question regarding DFT. Say for some system we calculate antiferromagnetic, ferromagnetic and non spin polarized state and by comparing energy we find that the antiferromagnetic state is the ground state. Now as ferromagnetic and non spin

[Wien] excited state of a system

But is your reply indicating that... the excited states *may be* those states having higher energybut it is *not sure* that whether the states having higher energy will be the excited states of the system??..Please assure me that this is the meaning of your reply...

[Wien] Fe_cubic_229:QTL Error (Part II)

help would be of great use. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University

[Wien] Fe_cubic_229:QTL Error (Part II)

But I guess, I did not address my question properly. My SCF gave an error when I added a LO for L=2. Even with this, it works here. Once you have added this LO, you should drop -in1new (it would overwrite case.in1 without re-adding the LO). Stefaan

[Wien] Fe_cubic_229:QTL Error (Part II)

20.547 0.000 CONT 1 21.20020.001 CONT 1 With such lines in case.in1 you MUST get ghostbands. But not with 20.547 0.000 CONT 1 21.20020.000 CONT 1 , right? (this helps a lot in order to get a smooth energy-vs-volume curve for bcc-Fe, which is rather

[Wien] EFG

(1) I read the step by step DFT theory written by S. Cottenier, and it said EFG is a very sensitive quantity, and *if this one converge, other quantities will usually converge,too.* My question is: *Is this usually true during the convergence check of RKM or kmesh, espeically for

[Wien] Magnetism of dilute alloys

Probably the magnetism got lost during your vasp calculation. Is it possible to do fixed-spin-moment calculations in vasp? If so, do the vasp calculation with a fixed moment of 2.5 mu_B, and use the result of the latter calculation as starting point of a regular vasp scf-cycle. Another way to

[Wien] Magnetism of dilute alloys

When the RMT is set to be smaller and keep the value of RMT*KMAX the same, there will be more plane waves in Wien. On the other hand, VASP is package using a plan wave basis, so I think the results of the two package will be almost the same when the RMT set to be smaller. Good attempt,

[Wien] small ambiguity in new UG

In sec. 4.5.8 at the top of page 50, it reads: cp case.in0 case.in0_grr and change indxc to 50 It is not clear from this sentence whether the change has to be made in case.in0 or case.in0_grr (in the latter, it turns out, as the alternative leads to an immediate crash, for luck). A more

[Wien] SDW calculation ?

My question is regarding the spin structure for a SDW calculation. As far my knowledge, the unit cell need to be extended in a particular direction, equivalent or greater than the wave vector, i.e. in case of Cr, the unit cell length has to be 50 A, which is the magnitude of the wave vector.

[Wien] silicon structure

Now, that is taken care of, I still have another puzzling situation. I want to make a 2*2*2 super cell of Silicon. If I repeat the steps Type F Then specify Si atoms using fractional coordinates (should be 16 atoms in total, I used material studio to visualize it is correct and transfer

[Wien] energy in SCF NOT CONVERGED

Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] Electron density at the nucleus

I have run BeO lattice case (space group P63mc) using WIEN2K code and found that the Be 1s state energy is = -6.204169219 Ry and the electron density at Be nucleus (RTO001) due to 1s core state is = 34.428627. (just to fill out a small detail: the fact that you are able in this case to

[Wien] Volume Optimization Problem

to you for sparing your valuable time for me. looking forward to your answer very eagerly. With kind Regards and thanks -- SANJAY KUMAR SINGH RESEARCH SCHOLAR CONDENSED MATTER THEORY GROUP SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY GWALIOR -474011 (M.P) INDIA -- Stefaan

[Wien] [Wien2k Users] TOLF parameter in case.inM file

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] enthalpy of formation

I woluld like to know how to calculate the enthalpy of formation for Fe2Ti??? See for instance http://dx.doi.org/10.1103/PhysRevB.73.144104 (Eq. 1) Stefaan

[Wien] FW: Error in lapw_mini

Thank you for the mail. In fact, I had used the option after I saved the structure file. I had initialized SCF before I did geometry optimization. If there was a problem in the overlapping spheres, x nn would have given an error during SCF. It did not, and SCF converged in 21 cycles. SCF

[Wien] ROTDEF-error

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be

[Wien] 'Anisotropic hyperfine parameters'

The purpose of my calculations is to get isotropic and anisotropic hyperfine parameters for my system using WIE2K code. I use this command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI on supercomputer in out institute. When i check the case.scf output file , i can just find Fermi contact

[Wien] Doubt in calculation with spin-orbit interaction

As you mention 'x lapw1' and 'x lapwso' (and not 'run_lapw -so'): is your goal to make a k-mesh test by inspecting convergence of the non-selfconsistent eigenvalues of the first scf-iteration as a function of k-mesh density? (this is indeed a reasonable alternative for a k-mesh test using

[Wien] Error in parallel execution

Could there be any known (but obscure) reason why lapw1para would not be able to write to its files, but lapw0para would? With k-point parallelization, lapw0 runs serially on the machine where you have started the job. It does not need ssh. Only lapw1 and lapw2 are run parallelly. In

[Wien] How to determine magnetic configuration

My aim is to calculated case of MnF2 which has antiferromagnetic configuration. I have defined struct file using Cmmm space group to distinguish Mn atoms and set initial configuration in case.inst file (I have flipped spins for one Mn to get antiferromagnetism) but my results strongly

[Wien] orbital occupation numbers

As I understand the orbital occupation numbers are obtained from the integrated DOS (up to Fermi level) in the file case.outputt. I have the following questions, please: 1. Is there any other file that contain information about the orbital occupation numbers? grep :QTL case.scf (and look to

[Wien] Continuation after the crash

Both variants will work. Variant b) can save you a little bit of time, but is in a few situations not necessarily stable (that depends on the state of the program at the moment of the crash). Anyway, in your case, with a crash in lap0, it will not matter at all: the execution time of lapw0 is

[Wien] WIEN(Spin orbit calculation)

forrtl :severe(64) : input conversion error , unit 5, file ./root/./test_so.inso 'input conversion error' : probably a typo in case.inso ? Stefaan

[Wien] Problem with force minimization

Verify whether your muffin tin spheres have not become almost touching (x nn, watch the screen output, or look in case.outputnn). If that does not help, please send us grep :FOR case.scf_mini grep :POS case.scf_mini Stefaan

[Wien] [?? Probable Spam] Re: Bad Header Error after SCF cycle in TiC and NaCl problems

However the other problem is not yet resolved. In STRUCTGEN of TiC I give the values of lattice parameters a=b=c=4.328A, which after 2-3 steps on w2web automatically show Mode of calc=RELA, unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00 I am not able to resolve this

[Wien] core charge leakage in wien2k_10.1

This error message is perhaps a bit misleading. Note that the actual message is about R0, not about RMT: WARNING: R0 for atom 1 Z= 31.00 too big Stefaan

[Wien] After SCF total energy warning

after a first SCF cycle I inspected the .scf file and found the warning: --- QTL-B VALUE .EQ. 2.54381 in Band of energy -0.94774 ATOM= 2 L= 0 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in1new

[Wien] core electron leaking issue

WARNING: R0 for atom -4 Z= 83.00 too big With that I reduced the muffin tin radius for that atom but eventually I got the A similar confusion appeared in this list a couple of weeks ago: the warning is about R0 (=the first radial grid point), so why do you change de muffin tin radius

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