### [Wien] Plasma frequency 'up' 'dn'

Dear WIEN-users, I am trying to calculate the plasma frequency (in order to obtain the electronic conductivity) for a magnetic system, so I put 'SO' and 'Hubbard U' For a test system I calculated Ni, what I found is that I obtained the same value for -up and for -dn values, is this

### Re: [Wien] Plasma frequency 'up' 'dn'

I don't know what I was doing wrong, now I am getting correct results De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: viernes, 02 de mayo de 2014 12:52 p.m. Para: wien

### Re: [Wien] not case.in2c in my WD

For the plasma frequency you do not need to use -so, if you do not use then you will have *in2 and if you use -so then you will have *in2 and *in2c and the one that you have to modify is *in2c if you do not find *in2 then you are doing something wrong elsewere

### Re: [Wien] converting spaghetti to dat

What I do is to edit spaghetti_ps, You can put titles and move them... For example, a Ni-2 band; 0.0 16.0 M /Times-Roman findfont 20.0 scalefont setfont (Ni-2) show /Times-Roman findfont 20.0 scalefont setfont (

### Re: [Wien] Reg: AFM structure in 111, 110 and 100

What are the Heusler compounds, what are their crystal structure, otherwise it is difficult to help you... De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peram sreenivasa reddy peramsreeni...@gmail.com Enviado:

### Re: [Wien] Reg: AFM structure in 111, 110 and 100

: [Wien] Reg: AFM structure in 111, 110 and 100 On Sat, May 31, 2014 at 03:05:15PM +, delamora wrote: What are the Heusler compounds, what are their crystal structure, otherwise it is difficult to help you... https://en.wikipedia.org/wiki/Heusler_alloy wikipedia is not the most credible source

### Re: [Wien] About structure on xcrysden

The Li crystal has no bonds because the atoms are quite far, while in Fe the bonds are much stronger and the distances are quite close. In graphite the inlayer bonds are quite short, while between layers it is quite large, too large. De:

### [Wien] Plasma frequency

Dear WIEN2k users, I am trying to calculate the plasma frequency for a magnetic system. I find that if the calculation is with spin-orbit then the 'up' and 'dn' values are the same, so I tried the CrO2 system; a=b=4.36A c=2.897 angles=90 group: 136 (P 42/m n m) This is a half

### Re: [Wien] Plasma frequency

Dear WIEN2k users, I want to make some corrections; I was not calculating the optic properties correctly, I was using x optic -up x optic -dn for the calculations with spin-orbit coupling but when I use the correct options; x optic -c -so -up x optic -c -so -dn I get the same

### Re: [Wien] Band structure with SO

-- delamora delam...@unam.mx wrote: I am trying to calculate the band structure of a magnetic system and I having trouble, so I used Ni for a simple system. I calculate Ni with spin-orbit coupling and Hubbard U: runsp -so -orb then I calculate the band

### Re: [Wien] Parallel compilation installation

you need to open the connection without password; man ssh-keygen -N -t dsa this creates in the directory ~/.ssh the id_dsa and id_dsa.pub now copy id_dsa.pub at the end of authorized_keys and the permisions of the files in '.ssh' should be 700, that is: chmod 700 * that is, only

### Re: [Wien] Parallel compilation installation

you need to open the connection without password; ssh-keygen -N -t dsa *** not; man ssh-keygen -N -t dsa *** this creates in the directory ~/.ssh the id_dsa and id_dsa.pub now copy id_dsa.pub at the end of authorized_keys and the permisions of the files in '.ssh' should be

### [Wien] Parallel compilation installation

Now that the Mexico and Brazil game ended I can continue... You need to open the connection without password; ssh-keygen -N -t dsa this creates in the directory ~/.ssh also the id_dsa id_dsa.pub files now copy id_dsa.pub at

### Re: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3

Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially; 1 dimensionn 2 dimensionsn**2 3 dimensionsn**3 4 dimensionsn**4 5 dimensionsn**5 6 dimensionsn**6 4**6=4096 So

### Re: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3

the changes in the cell parameters change little.). According to user guide at page #66 (listed from 1-6 ) in volume optimization case. Please guide me according to list in user guide step wise. I would be very thankful to you. On Tue, Jun 24, 2014 at 12:30 AM, delamora delam

### Re: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

In the option 6 you can put one of the mentioned numbers 27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve to these results. De:

### Re: [Wien] (no subject)

One possible solution is to run; run -in1new 1 This changes the case.in1 You may need to run it few times. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de sikandar azam sikandar...@yahoo.com

### Re: [Wien] specific DOS plots

It is relatively easy but there are many little details and you have to do it yourself; the file case.int has the atom or orbital/atom that you want to plot, the DOS of these are put in case.dos1ev, case.dos2ev (for non sp-cases) the 'case.dos1ev' has the first 7 cases of the

### Re: [Wien] Relaxation of already known structure

Experimental results are the real thing, but usually the optimized parameters are close to these values, so you can use the experimental results. I did an optimization of Li2O2 to discern between 2 possible structures: Féher et al (1953) Chem. Ber. 86, 1429 Föppl (1957) Z. Anorg. Allg. Chem

### Re: [Wien] Relaxation of already known structure

For totally symmetric structures forces are zero, for example NaCl, Li2O, so the forces criterion does not apply! De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Parker, David S. parke...@ornl.gov Enviado:

### Re: [Wien] dos of bcc iron

Sometimes you have to increase the emax in case.in1 K-VECTORS FROM UNIT:4 -7.0 ***2.5***13 red emin/emax/nband De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de ding dingming...@qq.com Enviado: jueves,

### Re: [Wien] regarding elastic constants -cubic

What is the correct value for an optimization, one is experimental, the other is a calculation, both have problems; Experimental: impurities, defects Theory: it has approximations So which is the correct value? Will this difference influence the result? In the present case the bulk modulus

### Re: [Wien] (no subject)

You should look at the case.struct, there should be two atoms at the same place, for example; Fe has two atoms in the conventional cell, 000 .5.5.5, but if you put these two atoms and also put the cell as body center then the atom at 000 will be repeated at .5.5.5 and viceversa

### Re: [Wien] will the unit cell parameters affect NMR shielding significantly?

1. Fermi Energy results are listed in case.scf? yes 2. Fermi Energy is same for a borate mineral (insulator), or it changes according to the type of atoms in the structure (say O, B, Ca, K, Na)? it changes 3. Fermi Energy is usually around 0.0 Ry for an insulator mineral? Energy is relative

### Re: [Wien] (no subject)

You could also try rotating the cell to have a different axis, x=y, y=z, z=x or x=y, etc., and maybe supercell will accept it. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Tomas Kana k...@seznam.cz Enviado:

### Re: [Wien] band structure in semiconductors

Are you calculating Density of States (DOS) or bands. In DOS the k-points are widened to give a smooth curve, so Ef is surpassed by a little DOS tail. In the bands Ef should be touching the upper edge of the band. Saludos Pablo De:

### Re: [Wien] Xcrysden problem

Temuujin and WIEN2k users, I want to add that this also happens with Fedora 19 and up. XCrySDen works fine for Fedora 18 and down. Pablo de la Mora De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de bayarr

### [Wien] DMFT

Dear WIEN2k users, I want to include the DMFT into the calculations and apparently wannier90 does this type of calculations, but I cannot see how to do them. The wannier90 user-guide does not even mention DMFT. Is there a guide for these type of calculations?

### Re: [Wien] DMFT

: lunes, 13 de octubre de 2014 03:23 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DMFT Hi Pablo, On 10/13/2014 03:55 AM, delamora wrote: I want to include the DMFT into the calculations and apparently wannier90 does this type of calculations, but I cannot see how to do

### Re: [Wien] DMFT

. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Elias Assmann elias.assm...@gmail.com Enviado: martes, 14 de octubre de 2014 07:56 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DMFT On 10/13/2014 02:46 PM, delamora wrote: I

### Re: [Wien] A problem with symmetry

O A Yassin You do not describe the structure... There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are occupying the same positions with 0.5 each. What you can do is to make a supercel and put these two atoms in alternated positions. This is what I get for the cubic

### [Wien] DOS spin polarized in WIEN2k-14.2

Dear WIEN2k users; I am using the 14.2 version and I am doing spin polarized calculation and when I want to plot 'simple' DOS (without 'both spins at once') I get a plot with the energy axis limits normal, but the DOS axis is [0:1] both spins DOS (without neg spin-dn DOS) it is

### Re: [Wien] DOS spin polarized in WIEN2k-14.2

I forgot to say that I used the intel 11.1 compiler De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de octubre de 2014 10:00 a.m. Para: A Mailing list for WIEN2k

### Re: [Wien] Xcrysden problem

I solved this problem for RED HAT; In a terminal I tried to run xcrysden and there was a program missing, so I installed it, then another one, again I installed it. With these two programs and their dependences XCrySDen worked. Pablo De:

### Re: [Wien] Crystal field splitting

The crystal field splitting depends on the crystal symmetry!!, but for a compound with metallic characteristics the bandwidth will be larger that the field splitting. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en

### Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

?the forces are in .scf, so you can look at the end of that file or grepline :for .scf 10 where .scf = real name of scf 10 = # of lines you want to see. grepline lists the last '#' lines of the .scf? file that have ':for' or :FOR', so you will see the results of the last iteration, but

### Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

...@ymail.com From: ?delamora? ?delam...@unam.mx? To: ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at? Sent: Saturday, 8 November 2014, 6:56:18 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) ?the forces are in .scf, so you can look

### Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

This problem is quite interesting; You have Ni in a FCC arrangement, so you have Ni tetrahedra, so how can you place them in an antiferromangnetic order??? It is frustratng!!! Well this is known as geometric frustration, which is a very interesting field!!! On the opposite stance immagine a

### Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

the hexagonal structure where you see the Ni-1 planes and Ni-2 planes while with F3 you see the primitive cell. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 30 de noviembre de

### Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

...@zeus.theochem.tuwien.ac.at en nombre de Abed Reg jazai...@gmail.com Enviado: domingo, 30 de noviembre de 2014 05:53 p.m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation Thank you Mr Delamora for your reply First, we can

### Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

Answering your question of NiO with a P lattice; If you take a P structure with 4 Ni and 4 O then you can flip two Ni atoms and you have an antiferro in the 100 direction, which is not the one that you sent in the figure In my earlier message you can see the antiferro ordering in the 111. Both

### Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

Both structures are almost the same, the rhombohedral one is shortened or elongated in the 111 direction If the cell is shortened then the Ni-Ni distance in the 111 planes is larger than the distance between planes, then there is an antiferromagnetic ordering, with Ni up in one plane and Ni dn

### Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

?There is a discussion about this in the WIEN in December 1: What's the crystal structure of NaCl in antiferromagnetic calculation http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11525.html? De: wien-boun...@zeus.theochem.tuwien.ac.at

### Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

Mr Delamora for your reply But I want to know how to do a paramagnetic calculation A paramagnetic calculation is a non magnetic one or not? Thanks -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien

### Re: [Wien] Intel ifort compiler non-commercial version

If someone has a previous Intel ifort compiler you can put it into your computer. In my computer it is in /opt/intel so you copy into the new computer and it will work. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at

### [Wien] LAPW2: semicore band-ranges too large

Dear WIEN2k colleagues, The ghost bands are a problem, but I have not found how to get rid of them. One simple example, cubic BaRuO3 Running with runsp -so -orb When r*k=7 or 8 (k-points=100) it finishes without problem but when it is increased to r*k=9

### Re: [Wien] LAPW2: semicore band-ranges too large

large effective RKmax (in your case for Sr: 9 * 2.5/1.74) lead to linear dependencies and ghost bands. PPS: With Oxygen as smallest atom, RKmax=8 should be more than enough. Am 16.02.2015 um 06:55 schrieb delamora: Dear WIEN2k colleagues, The ghost bands are a problem, but I have

### Re: [Wien] DOS spin polarized in WIEN2k-14.2

...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: miércoles, 18 de marzo de 2015 05:48 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2 Dear Professor Blaha, I did not answer your mail

### Re: [Wien] DOS spin polarized in WIEN2k-14.2

there is adosplot.ini file which is used by default if it is present (dosplot2 -h) On 10/19/2014 05:00 PM, delamora wrote: Dear WIEN2k users; I am using the 14.2 version and I am doing spin polarized calculation and when I want to plot 'simple' DOS (without 'both spins at once

### [Wien] DOS plot

Dear WIEN2k community, I am using WIEN2k 14.2 When I am plotting the DOS and I do not chose the y range and I choose Do you want to plot both spins at once: 'n' with neg spin-dn DOS: 'n' then the 'y' range is:0:1 Do you want to plot both

### Re: [Wien] Vol optimization for BaRuO3, propose to change eosfit

/27/2015 10:56 AM, Lyudmila Dobysheva wrote: On 26.02.2015 00:28, delamora wrote: Indeed there is no fit for the EOS2, Murnaghan, but for the Birch-Murnaghan there is a fit. V0,B(GPa),BP,E0NaNNaNNaN Equation of state: Murnaghaninfo

### Re: [Wien] Ce-gama dft+DMFT calculation without symmetry

If you want no symmetry, or in other words lowest symmetry just put SG = 1 (P1) This will have only the identity symmetry. In this case you can run x kgen Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at

### [Wien] Vol optimization for BaRuO3

Dear Wien comunity, I calculated BaRuO3 Cubic P (SG 221) a=b=c=4A Ba .5,.5,.5 Ru 0,0,0 O .5,0,0 I do an optimization with low quality RxK=7 Kpoints=100 Vol; 0,-5,-10,-15,-20 I try to plot Energy-Vol and I get a flat line above 0 with NaN,NaN... I do the same witn Na and I get a nice

### Re: [Wien] Vol optimization for BaRuO3

: [Wien] Vol optimization for BaRuO3 It might be useful to provide more information from Optimize volume, c/a-ratio, …” Just include the whole page (list of scf files read, EOS fitting tables). Oleg On Feb 25, 2015, at 14:22, delamora delam...@unam.mx wrote: Dear Wien comunity, I calculated

### Re: [Wien] Vol optimization for BaRuO3

for the fitting program to determine the minimum and the proper curvature. A non-linear fit is not always converging. It depends on the starting values and on the details of the input points. Am 26.02.2015 um 00:55 schrieb delamora: Dear Wien comunity, I did a very rough calculation for two

### Re: [Wien] Vol optimization for BaRuO3

De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: miércoles, 25 de febrero de 2015 05:55 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Vol optimization for BaRuO3

### Re: [Wien] Vol optimization for BaRuO3

them to the Murnagham formulas for BaRuO3, but for Na it does well for all the formulas!!! Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx

### Re: [Wien] Vol optimization for BaRuO3

Dear Wien comunity, I did a very rough calculation for two systems Na BaRuO3 I did them in the lowest of quality Now, when I tried to plot the energy .vs. volume I got that the fit was only done for the Birch-Murnagham formula for the BaRuO3, while for the Na system I got a nice fit for

### Re: [Wien] (no subject)

The simplest perivskite is a=b=c alpha=beta=gamma=90 A: 1/2,1/2,1/2 B: 0,0,0 O: 1/2,0,0 0,1/2,0 0,0,1/2 space group 221 so, if you have alpha=89.999 you can adjust to 90. Now, if you have alpha=89.9 you can adjust to 90 for learning purposes, the calculation will be quite fast, but the

### Re: [Wien] Fermi level

As far as I know, the zero of the Fermi Energy is not important, but once it is taken then all the energies of the calculation are relative to this value. The Ecut value is relative to the ionization energy of the individual atoms. De:

### Re: [Wien] Fermi level

...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Montag, 20. April 2015 15:48 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fermi level As far as I know, the zero of the Fermi Energy is not important, but once it is taken then all the energies

### Re: [Wien] Position of Atoms in AFM calculation.

Here I am sending the structure from the ICSD (Find it) *.struct-orig with F symmetry After using supercell and you get a P symmetry, then you differentiate two Dy as Dy1 and two as Dy2; *.struct-P with sgroup it will change to tetragonal; *.struct this structure crystallographically

### Re: [Wien] Position of Atoms in AFM calculation.

Dear Gerhard, Sorry for my rudeness, I did not want to offend you. What I see in the ICSD is that there is only DyPdBi reported (see below), and it is Dysprosium Palladium Bismuthide (1/1/1) There there is only one Dy in this structure, so we are talking about two different compounds.

### [Wien] Hubbard U and mBJ

Dear P Blaha and F Tran, I would like to ask if with the modified Becke Johnson potential one should use the Hubbard U? Saludos Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

### Re: [Wien] Hubbard U and mBJ

Sorry for this question, it has been answered before; - (2/22/2012) So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already shifts the f-states a bit. but I am still confused, in GW and DMFT calculations the

### [Wien] U , J and effective U

Dear WIEN2k community, I have a discussion with my Professor, John B Goodenough, and I would like to share with you. Is the U or the effective U (U-J) the same for up and down spin? We are working in ruthenates and in some cases they are half metals, so the mobility of

### Re: [Wien] Position of Atoms in AFM calculation.

Gerhard, No, Murugan is right, it is DyPdBi Although I found in the structure base find it a=b=c=6.643 Dy: 0,0,0 Pd: 3/4,3/4,3/4 Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4 In terms of frustration this difference does not make a difference, since Bi is magnetically neutral. Saludos

### Re: [Wien] Position of Atoms in AFM calculation.

Dear Murugan, The Cr example has BCC symmetry, your compound is FCC. You have to be more explicit in your letter. I looked at the structure; DyPd make a ZnS structure, that is, it is diamond-like. Bi is non-magnetic. Dy will certainly have a

### Re: [Wien] Hubbard U and mBJ

May 2015, delamora wrote: Sorry for this question, it has been answered before; - (2/22/2012) So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already shifts the f-states a bit. but I am still confused

### Re: [Wien] AFM calculations for YBCO6

...@zeus.theochem.tuwien.ac.at en nombre de Madesis Ioannis(John) imade...@physics.uoc.gr Enviado: sábado, 16 de mayo de 2015 01:09 p. m. Para: Wien Asunto: Re: [Wien] AFM calculations for YBCO6 Mr. Delamora, first of all thank you for your dedication, and thorough examination of my problem. I haven't fully tested your

### Re: [Wien] AFM calculations for YBCO6

001 0 I did the calculation and MM converges to 0, so you need the Hubbard U De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: viernes, 15 de mayo de 2015 04:03 p. m. Para

### Re: [Wien] AFM calculations for YBCO6

What magnetic ordering do you have? If Cu1 is up and Cu2 is dn then you have to calculate it with this ordering! For an afm calculation you need a symmetry operation that moves Cu1 to Cu2. In that case you do an afm calculation with runafm, otherwise you assign Cu1 as up and Cu2 as dn and do a

### [Wien] Value of the Hubbard U and Hund exchange J

Dear WIEN2k community, I am interested in evaluating the Hubbard U and sometime ago I tried; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak (not updated) but I did not get very good results, U was

### Re: [Wien] how to generate supercell of 14 atoms

Depending on the symmetry you can put 2 cells in a, b or c direction. The direction would be in which the replaced atom is furthest apart. From the formula it seems to be tetragonal, so you can put 2x2x1 and replace in cells in the diagonal and you will have after group a rotated cell by 45.

### Re: [Wien] how to generate supercell of 14 atoms

Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Montag, 13. April 2015 16:32 An: A Mailing list for WIEN2k users

### Re: [Wien] Parallel computing

I do not know what happened with my reply, but here it is again; Yes, you are right; if after symmetry you have N k-points, lets say for example 53 k-points, and you use 5 cores, then the machine will run 10 k-points in each core and after this it will 1 k-point in 3 cores. But as Laurence

### Re: [Wien] Parallel computing

Yes, so, if you have 53 points and 5 cores, there will be 10k-points in each core and at the end it runs the 3 remaining points in separate processors. In all you will have 8 '.machine*' files. De: wien-boun...@zeus.theochem.tuwien.ac.at

### Re: [Wien] Single k-points HSE

One k point are for large cells, such as surfaces, and I have done calculations and I did not have a problem. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Laurence Marks

### Re: [Wien] Regarding mBJ- GGA calculation

lo que pasa es que mandaste en doble página y yo solo veía la izquierda. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 14 de junio de 2015 10:57 a. m. Para: A Mailing

### Re: [Wien] Regarding mBJ- GGA calculation

mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in the gap, and you cannot make any changes; If you run without mBJ runsp -so -orb then in the mBJ run you have to run the same runsp -so -orb and for example you cannot change the Hubbard U value

### Re: [Wien] c/a optimization

You have to change the symmetry to tetragonal, change the c parameter by 0.001 and the program will recognize that it is not cubic. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Seyyed Amir Abbas Emami

### Re: [Wien] Reconstructed Si 100 surface

This is the same that I simplified and symmetized. If you are going to add H then you need set the space group as P1 (#1) so the H can move freely and not in a symmetrical path. Now, if you use my proposed structure then you can put inversion (SG P-1, #2) and add two H, one on each surface,

### Re: [Wien] Reconstructed Si 100 surface

De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 26 de julio de 2015 02:15 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Reconstructed Si 100 surface Muhamad

### Re: [Wien] Reconstructed Si 100 surface

. 2 is looking easy to understand. WHat is 2*1 or 2*2 or 2*4 ? are the super-cells like 2*1*1 or 2*2*1 etc. On Sun, Jul 26, 2015 at 6:22 PM, delamora delam...@unam.mxmailto:delam...@unam.mx wrote: This is the same that I simplified and symmetized. If you are going to add H then you need set

### Re: [Wien] k-points of doped material

As I said, the first structure is F (press f3 in xcrysden and you will see the primitive cell) the second structure is P (if you press f3 nothing will happen in xcrysden). So the P structure is 4x larger. Sorry, I was wrong with the counting in the last mail, in the F cell you have 4 atoms

### Re: [Wien] k-points of doped material

The reciprocal cell is also reciprocal in volume, so you need to reduce the # of k-points accordingly. But I would start the run with very small quality, that is, # of k-point for the non-doped I would use 100, and then grow it to 1000, etc. that is a quicker way to converge systems. So for a

### Re: [Wien] k-points of doped material

-boun...@zeus.theochem.tuwien.ac.at en nombre de Seyyed Amir Abbas Emami a.a.em...@birjand.ac.ir Enviado: sábado, 25 de julio de 2015 01:20 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] k-points of doped material thank you dear delamora. I did not grow the cell.actually supercell

### Re: [Wien] Metallic Behavior of Si 100 layer

for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun

### Re: [Wien] Metallic Behavior of Si 100 layer

If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and

### Re: [Wien] Metallic Behavior of Si 100 layer

Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re

### Re: [Wien] Metallic Behavior of Si 100 layer

to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mxmailto:delam

### Re: [Wien] disorder structure calculation

You can enlarge the cell with "supercell" and then you will have more atoms of the same kind so you can replace half for the other atom. The problem is that it will be replaced in an ordered way De: wien-boun...@zeus.theochem.tuwien.ac.at

### Re: [Wien] disorder structure calculation

You can enlarge the cell with "supercell" and then you will have more atoms o De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de wasim raja Mondal Enviado: domingo, 1 de noviembre de 2015

### Re: [Wien] double degeneration in AFM configurations

Yes, "runafm" cannot be ran with SOC, so the calculation could slightly shift to a magnetic state, but if you put more strict conditions the magnetic moment should tend to cero Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at

### Re: [Wien] Type II AFM MnO

d Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [dela

### Re: [Wien] Type II AFM MnO

Have you changed Mn2 by Fe? so you would see different color for Mn1 and Mn2, is this what you are asking? De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de Manish Jain

### Re: [Wien] Type II AFM MnO

Just a comment; The structure that you put as MnO is the usual rock salt structure, where the Mn form a FCC structure, you can arrange an antiferromagnetic structure by alternating Mg up and Mg dn in the 111 direction, which is what you put in the structure. But the FCC structure with

### Re: [Wien] Wrong band structure

"start SCF cycle" button, then click back on "Bandstructure" in the left menu. Then, you should see "x lapwso -up -p" (with a checked "orb" box next to it) on the Band structure page. On 10/5/2015 10:45 AM, delamora wrote: > Yes, you are right, but the

### Re: [Wien] k-points of supercell

The volume of the reciprocal cell is inverse of the unit cell, therefore the number of k points is proportional to the volume... in other words, if the unit cell is increased then the reciprocal cell is reduced and the # of k- points should be reduced proportionally to give the same k-point

### [Wien] Incomplete DOS

Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion