Re: [Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

No, there is no way to reduce the SO effect by an input parameter. Of course you can modify SRC_lapwso and recompile. The speed of light is defined in modules.F, where it is set as a parameter. modules.F: REAL*8,PARAMETER :: CLIGHT=137.0359895D0 You can change it there and recompile.

[Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

Sir, I am Vivek Pandey, a Ph.D. student. I am running wien version WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 (Core). The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-44). I want to study the effect of the strength of spin-orbit

Re: [Wien] Need help for purchasing hardware

At the end, only a benchmark can tell. These are a bit older processors, but they have the advantage of 4 memory channels (instead of 2). Since we know that when all cores are used, the speed is limited by the memory, it could well be that they are faster in these cases (and usually, due to

Re: [Wien] Need help for purchasing hardware

lapw1 benchmarks (autocorrect) -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sun, Sep 26, 2021,

Re: [Wien] Need help for purchasing hardware

Can you ask your vendor to benchmark the speed, e.g. using the laptop benchmarks? That is great most accurate method. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen,

[Wien] Need help for purchasing hardware

Can an X-series processor like i9-10900x or i9-9900x with larger memory bandwidth (94 GB/s and 85GB/s vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make faster calculations. Sandeep Arora ___ Wien mailing list

Re: [Wien] Need help for purchasing hardware

I'd go for a 8 core processor of the 11. generation like I9--11900K or I7-11700K which support already the faster DDR4-3200 RAM. I'd also configure 64 GB RAM and besides the SSD an additional 2TB disk (7/24 duty - i.e. made for continous use). Am 26.09.2021 um 10:12 schrieb SANDEEP ARORA:

[Wien] Need help for purchasing hardware

Dear wien2k user, we are planning to purchase a system for working on monolayer semiconductors consisting of 30 to 50 atoms in supercell. We can't afford to purchase a cluster. can we go for a system with I7-10870h processor Ram 32gb ssd 1tb. Any suggestions would be

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Laurence Mark  and Delamora.I will study more and report back if there is any problem. With kind regards. Lawal On Monday, April 29, 2019, 1:27:18 AM GMT+8, Laurence Marks wrote: To generate such a superstructure you need to work out (aided by experiment) the

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

To generate such a superstructure you need to work out (aided by experiment) the relevant epitaxial relationship between the two, then create the appropriate nxm 2D semicoherent interface and extend in the third direction to a periodic structure. This is a complex problem in bicrystallography. If

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by one layer? Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, ZnO; 3.81, so how can you put them one on top of the other? Let me rewrite the question. We want

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Delamora for your reply. Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated. Kind regards Lawal On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora wrote: #yiv7308072348 P

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Your question is not clear... There are many possibilities Do you want to put two layers?

[Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Thanks a lot for your time. With kind regards. Lawal ___ Wien mailing list

Re: [Wien] Need help to generate C2/c (#15) structure in Wien2K

cif2struct is most likely ok, but since you did not send cif and struct files, nobody can check it. Yes, for C2/c cif2struct will interchange Y-Z; don't worry. Wien2k supports only one of the many equivalent settings. On 2/26/19 8:15 AM, Enamul Haque wrote: Dear Dr. Peter Blaha (sir) and

[Wien] Need help to generate C2/c (#15) structure in Wien2K

Dear Dr. Peter Blaha (sir) and experts, I have tried to import a cif file of experimental structure with space group C2/c(#15) by using cif2struct script. This script interchanged Y-Z (Beta into gamma) for Monoclinic lattice. I have tried to fixed it my manually but initialization was failed.

[Wien] Need help for calculating Ueff

Dear Prof. Blaha and Wien2k users, I want to estimate Ueff for the Mn atom (3d5) using the method described by Georg K. H. Madsen and Pavel Novak For E3d (+ 1 / 2e) (I have no problem) and configuration is; Up Dn . 3, 2, 4

Re: [Wien] Need help to set k-points

One of the best approach is to do a SCF calculation for a small number of k-points and then increase gradually this number. Then you plot the total energy as a function of the number of k-points and you will choose the smallest number giving rise to a good convergency. Ideally you should do

Re: [Wien] Need help to set k-points

The number of k-points depends on your structure. Please have a look at the FAQs: http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html Am 01/02/2017 um 12:09 schrieb GM RAI: Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza

Re: [Wien] need help

Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh [rishising...@gmail.com] Gesendet: Dienstag, 26. April 2016 04:23 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] need help Thank u Dr Bhamu. I want to kno

Re: [Wien] Need Help

@gmail.com] Gesendet: Freitag, 29. April 2016 07:38 An: A Mailing list for WIEN2k users Betreff: [Wien] Need Help Dear Wien and boltztrap users Good morning. I am working with boltztrap. I have installed it successfully. I have a folder named LaMgTl. I have the following files in LaMgTl folder:

Re: [Wien] Need Help

.ac.at] im Auftrag von Rishi Singh [rishising...@gmail.com] Gesendet: Freitag, 29. April 2016 07:38 An: A Mailing list for WIEN2k users Betreff: [Wien] Need Help Dear Wien and boltztrap users Good morning. I am working with boltztrap. I have installed it successfully. I have a folder named LaMg

[Wien] Need Help

Dear Wien and boltztrap users Good morning. I am working with boltztrap. I have installed it successfully. I have a folder named LaMgTl. I have the following files in LaMgTl folder: boltztrap (an executable file), x_trans, case.struct,case.energy and case.intrans with auitable values. Case

Re: [Wien] need help

: Dienstag, 26. April 2016 04:23 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] need help > > Thank u Dr Bhamu. > > I want to know mostly about lower three points. > > Kind regard > > Dr rishi > > On 4/25/16, Dr. K. C. Bhamu <kcbham...@gmail.c

Re: [Wien] need help

etreff: Re: [Wien] need help Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case

Re: [Wien] need help

Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 > (unchanged)

Re: [Wien] need help

Dear Rishi I dont know about below input but at the top: 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 (unchanged) 120.0 (number of valence electrons from case.scf file) Sincerely Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S.

[Wien] need help

Dear wien users I am interested to calculate the transport properties using BoltzTrap via wien2k. I installed Bolztrap successfully. When we run it in a folder we need some values (given below) for a file named case.intrans which is necessary. Plz help me by telling that from which files we Can

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

I wonder what is the k-mesh in the supercell that you use to get the path after unfolding? Also, fold2Bloch will bring the k-points after unfolding in the range (-0.5, 0.5]. > (1/4 1/2 3/4) W This cannot be found in the output since 3/4 > 0.5 > (0 1/2 1/2) X > (-1/4 1/2 1/4) W This should

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

I sent the figure to your e-mail that includes what I'm saying. My structure is 2:2:2. I can get the band structure from G to L or G to X. I set the vector (0 0 -1/2) (0 0 0) (0 0 1/2) (1/2 1/2 0) (-1/2 -1/2 0) But, I can't get the band structure from W to L or W to X with

[Wien] Need help; Can fold2Bloch unfold the band from K to K'?

Dear all, I want to unfold the bandstructure from K to K' in fcc (-0.375 0 0.375) = K (0 0 0.5)= K' Can fold2Bloch unfold this band? Best ragards, Yongbeom Cho ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

Am I understand correctly that you expect the K point (0 0 0.5) to transform into (-0.375 0 0.375) after unfolding? What is the size of the supercell? Oleg > On Feb 1, 2016, at 10:32, Yongbeom Cho wrote: > > Dear all, > > I want to unfold the bandstructure from K to K' in

Re: [Wien] need help

Resp. Gavin Abo Thanks sir for the reply, I got the point. Regards Sikander On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote: > If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, > and the experimental conductivity, rho_experimental, you could use the

Re: [Wien] need help

This recipe should be taken with caution though. It effectively relies on a single band picture of transport. In reality, relaxation times can (and typically are) different for different bands crossing the Fermi level. The plasma frequencies for individual bands should then be weighted with

Re: [Wien] need help

Resp. Karel Vyborny Thanks sir for the reply, Regards Sikander On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam wrote: > Resp. Gavin Abo > Thanks sir for the reply, I got the point. > Regards > Sikander > > On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo

[Wien] need help

Dear All How i can obtain the value of tau from my calculated electronic conductivity and from the experimental electronic conductivity. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] need help

If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, and the experimental conductivity, rho_experimental, you could use the equation given in the "How can I calculate the conductivity" in the "1.3 Frequently Asked Question" section of the BoltzTraP UserGuide to estimate

Re: [Wien] Need help ; Calculating effective mass with fold2Bloch

Thanks for bringing this issue up. I made modifications to the MATLAB script that plots the unfolded band structure. It contains now a variable FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when constructing a supercell. The updated script is located at

[Wien] Need help ; Calculating effective mass with fold2Bloch

Hi. Thanks for reading this. I want to calculate the effective mass from the band structure with fold2Bloch data. I used the parabolic approximation method to calculate effective mass. So, I need band structure which is proper to get effective mass (same ratio of the band width is required)

Re: [Wien] Need help ; LDA+U for Ge

It does NOT make sense to apply U to delocalized Ge s and p states. Some people have used it for the low lying Ge 3d states, but I doubt that this is the proper way to do a calculation. Am 08.01.2016 um 16:29 schrieb Yongbeom Cho: Hi, all I have some questions about the orbital dependent

[Wien] Need help ; LDA+U for Ge

Hi, all I have some questions about the orbital dependent potential. To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied. So I want to set the input file “.inorb” I had put the values that are related with orbital into the input file “.inorb”. I know that peripheral electrons

Re: [Wien] Need help ; LDA+U for Ge

you may try reproducing the NiO results by Novak madsen...use userguide and the instructions together for the selection of patameters in calculation.. it should be possible... On 08-Jan-2016 9:00 pm, "Yongbeom Cho" wrote: > Hi, all > > I have some questions about the orbital

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html On 10/26/2015 9:19 AM, sikander Azam wrote: Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' -

[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Resp sir Gavin abo Thanks a lot sir. Regards Sikander On 26 Oct 2015 17:01, "Gavin Abo" wrote: > See: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html > > On

[Wien] Need help please

Dear User I am confused, that in the LAPW method the potential is spherically symmetric potential in the Muffin-tin region while in the FPLAPW method the potential is not spherically symmetric? please explain it. Regards Sikander ___ Wien mailing list

Re: [Wien] Need help; Supercell's folded band structure.

Hello Youngboem, it would be useful to include the band structure plots from your attempts. Otherwise it is hard to guess what went wrong. Also, before plotting, it will be helpful to look at a part of the output that contains the Bloch spectrum weights for the conduction band maximum and the

Re: [Wien] Need help; Supercell's folded band structure.

Clearly your solution isfold2bloch. If you don't like the plot, you have to modify this part yourself and make a different plot, but fold2bloch captures all the relevant physics which happens due to doping. Doping may lead to a "broadening" of bands when you introduce alloying (and

[Wien] Need help; Supercell's folded band structure.

Hi. I can solve many technical problems by all your helps. Thank you very much..! Now new problem emerged in front of me. Very simple problem but unfortunately, it's too hard to solve for me. "How can I unfold the band structure made in 2x2x2 or some structure by 'supercell'? (without

[Wien] Need help ; band structure in super cell.

Dear all. Hi. i'm a newbie to WIEN2k. i'm a college student majoring in electronic engineering. I purchased a new computer to use WIEN2k effectively. ;8 core CPU and 64Gb memory. I've been interested in band structures. nowadays, i'm totally hooked on alloy. but, i encountered a barrier. it

[Wien] Need help please

Resp. AllIn calculation I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ Wien mailing list

Re: [Wien] Need help - Installation steps for BoltzTraP

Hi Gavin Thank you, It helped and I am able to run Boltztrap, however I get factorization error. Even as I attempt with the highest possible K points, same error continues... Could you advice On Thu, Jan 22, 2015 at 2:26 PM, Gavin Abo gs...@crimson.ua.edu wrote: It does sound like a

Re: [Wien] Need help - Installation steps for BoltzTraP

It does sound like a problem with the setting of the environment. You should consult your operating system documentation on how to set the environment so that it can find the libblas.so.3gf on your system. Usually, that involves setting an environmental variable in .bashrc or setting a

[Wien] Need help - Installation steps for BoltzTraP

Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try

[Wien] Need help

Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my compound have 34 atoms. My question is this normal? Any response is appreciated. With regards     Ahmed Subhi Jbara    Physics Department

Re: [Wien] Need help

Hi, Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually speed up the calculation, you have to consider two things: 1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.) which are set to values that are more than what you really need? I'm thinking about the

[Wien] Need help

Dear all I am making the supercell but when i doped an atom.. i get this problem  ERROR: (multiplicity of atom          20 )*(number of pointgroup-operations)  ERROR: is NOT = (number of spacegroup-operations)  ERROR: MULT:           2  ISYM:           2  NSYM           2  ERROR: Check your

Re: [Wien] Need help

Hi Khan, Did you apply x patchsymm? All the best, Luis 2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com: Dear all I am making the supercell but when i doped an atom.. i get this problem ERROR: (multiplicity of atom 20 )*(number of

[Wien] Need Help please

Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i don't know the Gmax) With regards kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Need Help please

Look at page 117 of the UG: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Usually, we don't need to care about Gmax since 12 is good enough in most cases. On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i

Re: [Wien] Need help

Dear Dr. H.A.Rahnamaye Aliabad, Thank you for your help. I did that, but still I am having issues. I was prompted to give x and y-offset scaling factors (in units of d12) The question is that I don't know what x and y-offset scaling factors are. If you can explain further I will be grateful.

[Wien] Need help

Dear Developers and users, I have got a problem. I am using wien2k 11 version. I don't know where to locate rhomb_in5 program in w2web. Can someone please help on how to use the program?   Regards Lawal ___ Wien mailing list

Re: [Wien] Need help

Dear Lawal, You have to run in Terminal as a separate command. Yours, Rahnama   Dr. H.A.Rahnamaye Aliabad, Assistant Professor, Department of physics,Hakim Sabzevari University, Sabzevar,Iran Tel:+98-571-4003155 Fax:+98-571-4411161 Academic email:rahn...@hsu.ac.ir On Wednesday, January 8, 2014

Re: [Wien] Need help please

Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com Respected all I am runing the scf for mBJ but this give me the error x lapw1.error

[Wien] Need help

Dear All  please help me that what the parameter RMTKMAX mean? And why this parameter RMTKMAX is equall to 7? with regards Kalsoom khan___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Need help

You have a very nice explanation in the USERGUIDE at the LAPW1 section. RKMAX is the product between the smallest RMT in your case.struct file and KMAX (plane wave basis set). If you have a standard structure (without hydrogen atoms or small atoms) RKMAX = 7 is fine in general. If you have

[Wien] need help in understanding the case.instrans file in Botlztrap code

Dear sir, Kindly help me to understand some of the parameters of the Bolztrap input file case.intrans in the user guide. In the 2nd line from the bottom in case.intrans, i have seen a parameter which is described in a short sentence as number of fixed doping. Is this means, we are choosing the

Re: [Wien] need help on plotting band structure

Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11,

[Wien] need help on plotting band structure

Dear Wein2k users, i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using following commands for 16 atomic based primitive unit cell, x lapw1 -band -c up/dn x irrep -up/dn x lapw2 -band -qtl -c -up/dn Edit case.insp x spaghetti -up/dn I need

[Wien] need help

Dear user of wien2k i need help as i am not able to define a structure file for full heusler alloy X2YZ (space group 225) type structure. where x is at (000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and Z atoms occupy (3/4,3/4,3/4) positions. when i define these positions and click to view

[Wien] Need Help In BoltzTrap Code

The third line of case.intrans lets you specify the range of values for the chemical potential. If the third line starts with 0.0 0.01 0.25 then it will calculate the transport properties for a chemical potential of 0.0 +/- 0.25 in increments of 0.01 and this will be given in the 1st column of

[Wien] Need Help In BoltzTrap Code

* Dear Gregory Pomrehn* and all wien2k users, Thank you so much for kind and quick reply. My last question was that, As you know in case.trace file there is lots of data in which all transport coefficient are given in different column in given temperature range. So my question is that which

[Wien] Need Help In BoltzTrap Code

Respected G. K. H Madsen Sir and All Wien2k Users, I am trying to compute Transport properties by using BoltzTrap code. I have successfully installed this code. When I tried for run test for CoSb3 I got case.trace, case.condtence file and case.halttence etc. file in which output is written. I

[Wien] Need Help In BoltzTrap Code

In this case Ef (Fermi energy) and chemical potential (mu) are synonymous and s/T probably stands for Sigma/Tau. The data in each column is as you would expect. NOCALC can be used if you are restarting a calculation and can read the expansion coefficients from file. I don't understand your last

[Wien] Need Help to insstall wien2k

Respected Prof. Peter Blaha and all wien2k users, I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE 2011 update 1 has been installed. I am installing on Dell inspiron N4110 Intel((R) core(TM) i3 2330M CPU @ 2.2 GHz 3 GB RAM 64 bit operating system. Can any one guide me

[Wien] Need Help to insstall wien2k

Update 3 rather than 1 is suggested. For update 3 (or update 1) installed in the default location, set the environmental variables for ifort and mkl with the following line in your .bashrc for 64-bit: source /opt/intel/composerxe-2011/bin/compilervars.sh intel64 Only if you are using Intel's

[Wien] Need Help to insstall wien2k

Dear Gavin Abo, SANJAY KUMAR SINGH and WIEN2k users, The reference http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html that I have wrote is for 64-bit version, and if one want to install on 32-bit system, use gcc instead of icc, or it would be failed. Please note that

[Wien] Need Help to insstall wien2k

here I am providing you my .bashrc and compilation options. BABEL_DIR=/root/Babel/babel-1.1 export BABEL_DIR # PATH=/opt/intel/Compiler/11.1/072/bin/intel64:${PATH} PATH=/opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvars64.sh:${PATH} #

[Wien] Need help regarding Wien2k installtion

Respected All wien2k users, First of all Happy new Year and Happy makar sankaranti. May I request you to kindly help me to install wien2k ? I recently purchased a Dell core i3 laptop 64 bit. Now I want to install wien2k on this laptop. I want to install wien2k on ubuntu. Which version of

[Wien] Need help regarding Wien2k installtion

*Ubuntu 10.04 Long Term Support - 64 bit version*: http://www.ubuntu.com/download/ubuntu/download Note: Intel Fortran Composer XE with latest Ubuntu 11.10 is unsupported, you can use at your own risk. *For IFC and MKL, Intel Fortran Composer XE update 3 (or 4) is recommend for Intel