[Wien] optical conductivity or electronic conductivity?

Dear wien2k users, By calculating dielectric tensor we can calculate electronic conductivity. I have calculated dielectric tensor and from which I have also deduced electronic conductivity sigma by following the relation: Im.epsilon=sigma/omega where sigma=electronic conductivity

[Wien] optical conductivity or electronic conductivity?

absorbtance and also high value of electronic conductivity i.e. does it mean at that frequency the material is electronically conducting (transparent) but optically opaque?... Shamik Chakrabarti 2009/10/30 Nazma Ikram nazmaikram at hotmail.com The word optical here means that e m radiations

[Wien] optical conductivity or electronic conductivity?

photons will be absorbed giving high value of its absorbtance and also high value of electronic conductivity i.e. does it mean at that frequency the material is electronically conducting (transparent) but optically opaque?... Shamik Chakrabarti 2009/10/30 Nazma Ikram nazmaikram at hotmail.com

[Wien] pure d-orbital component

Dear Pan Deng, change the ISPLIT value in case.struct from 8 to 2.see case.struct file information in user guide On 1/2/10, Pavel Novak novakp at fzu.cz wrote: Dear colleague, you can use the program QTL - see the usersguide. Pavel On Sat, 2 Jan 2010, ?? wrote: Dear All, I

[Wien] use of wien2k for simulation of properties at higher temperature

of materials at higher temperature? (3) Is molecular dynamics is possible using the newest version of WIEN2k? We are eagerly waiting for your response. Looking forward to you... Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur-721302 Kharagpur India -- next part

[Wien] more than one slab calculation

along say z direction. Thank you in advance... Shamik Chakrabarti Research Scholar IIT Kharagpur INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100131/fd4f7dd9/attachment.htm

[Wien] more than one slab calculation

Dear Xavier, Thank you very much for your suggestion. This will definitely help us to do the required calculations. 2010/1/31 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr shamik chakrabarti a ?crit : Dear Wien2k users, We can do

[Wien] graphical interface is not coming

to *http://localhost.localdomain:7890*. But after giving that address to the browser a message is coming: *www.localhost.localdomain could not be found. Please check the name and try again* I have no idea what to do now. We are eagerly waiting for your response. Thank you in advance. regards, Shamik

[Wien] graphical interface is not coming

user Thank You very much Susanta! regards, Shamik Chakrabarti 2010/2/4 Pawel Lesniak lesniak at ifmpan.poznan.pl W dniu 04.02.2010 14:16, shamik chakrabarti pisze: Dear Wien2k users, I have installed Wien2k in a system having Intel Xeon quad core processor

[Wien] multilayers

Dear Duy Le, you have said that you can help to do a calculation involving multilayers. We need to do such a calculation. Can you please suggest anything that how we can build a multilayer starting from a unit cell for the case.struct file? regards, Yours faithfully, Shamik

[Wien] volume optimization

save_lapw )?* Thank you in advance regards, Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/42ee6572/attachment.htm

[Wien] volume optimization

Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. with best regards, Shamik Chakrabarti On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No, it will start with first structure again. shows the option

[Wien] force minimization

Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. regards, Shamik Chakrabarti On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Just continue with min_lapw -NI The -NI switch /no initialization

[Wien] volume optimization and force minimization

. Thanks in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/768d5d5f/attachment.htm

[Wien] volume optimization and force minimization

people think they do!) In general this not the way to solve a badly convergent problem, the correct (only) solution is to improve the physical model. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear Wien2k users, I have a question regarding volume

[Wien] volume optimization and force minimization

, Shamik Chakrabarti On Wed, Feb 24, 2010 at 10:34 PM, Laurence Marks L-marks at northwestern.eduwrote: No, you cannot compare energies with/without spin-orbit, they are different physics. You could optimize the volume after adding it in (not internal co-ordinates) and this would be reasonable to do

[Wien] Birch-Murnaghan equation of state

are getting V0 and E0 for both the fitting Murnaghan and Birch-Murnaghan equation of state but the plot showing fitting of only the Murnaghan equation of state. Thanks in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Birch-Murnaghan equation of state

Dear Peter Blaha Sir, Thank you very much for your reply. My problem is resolved. regards, Shamik Chakrabarti On Thu, Mar 4, 2010 at 1:20 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Useeplot_lapw from the commandline. or plot case.eosfitb

[Wien] effect of temperature on structure

in such a way to get temperature dependent molecular dynamics by using NOSE thermostat. I do not know much about that. But is that a way to create some temperature dependent effect on the structure?looking forward to your answer very eagerly. With best regards, Shamik Chakrabarti -- next part

[Wien] energy per unit cell

as there is only one atom can be seen in the struct file...my question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li atom?.Any response will be appreciated. Thanks in advance. With regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material

[Wien] energy per unit cell

and hence energy also corresponding to those reduced volumes. Sir thank you very much for clearing my doubt. with regards, Shamik Chakrabarti On Mon, May 3, 2010 at 7:28 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: The total energy is always for as many atoms as there are positions

[Wien] excited state of a system

spin polarized states are also two converged solutions of the system can we consider them as some excited states which can be found at higher temperature (other than 0K).??...Any response will be of great help for our understanding. Thanks in advance. with regards, -- Shamik Chakrabarti

[Wien] excited state of a system

many questions at a time. with best regards, Shamik Chakrabarti On Thu, May 6, 2010 at 3:57 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: I have a basic question regarding DFT. Say for some system we calculate antiferromagnetic, ferromagnetic and non

[Wien] excited state of a system

Dear Stefaan Sir, Thank you very much for clearing all of my doubtsThank you very much Sir. with best regards, Shamik Chakrabarti On Thu, May 6, 2010 at 4:34 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: But is your reply indicating

[Wien] conductivity

conductivity? (2) We can determine *plasma frequency* in optical property analysis. Is it possible to determine *dc conductivity* from this plasma frequency? Any response will be of great help. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology

[Wien] conductivity at low frequency

at *1000 Hz = 4.14*10^(-12)* *eV* by wien2k??Any response will be of great help. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part

[Wien] parse error

*(standard_in ) 1 : parse error* * (standard_in) 1 : parse error* * if : Expression Syntax.* in the terminal. There was no error file generated. Any help in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Research

[Wien] spin orbit coupling

states due to the interaction of magnetic field felt by electron in its rest frame (due to nucleus electric field and electron motion) and the spin magnetic moment of the electron. Any response will be appreciated. Thank you in advance. with regards, Shamik Chakrabarti -- next part

[Wien] spin orbit coupling

states due to the interaction of magnetic field felt by electron in its rest frame (due to nucleus electric field and electron motion) and the spin magnetic moment of the electron. Any response will be appreciated. Thank you in advance. with regards, Shamik Chakrabarti -- next part

[Wien] Fe and Ni volume optimization

it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed

[Wien] Fe and Ni volume optimization

(uncommend) and runsp_lapw (after that you put your requirements) in optimize.job script. It will work. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: [Wien] Fe and Ni volume optimization

[Wien] Fe and Ni volume optimization

. The error appeared is Error in LAPW0 for that last structure. Any help will be greatly appreciated. Thanks in advance. with regards, Shamik Chakrabarti On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti shamikphy at gmail.comwrote: Dear Madam, I have reduced the Rmt

[Wien] Fe and Ni volume optimization

if ($stat) then echo ERROR status in $i exit 1 endif save_lapw ${i} #save_lapw -f -d XXX $i end looking forward to you. With best regards, Shamik Chakrabarti 2010/4/20 Laurence Marks L-marks at northwestern.edu It should like your optimize.job file does not have

[Wien] Fe and Ni volume optimization

Dear Laurence Marks Sir, Thank you very much for your suggestions. I will try all of your suggestions and let you know. With best regards, Shamik Chakrabarti 2010/4/20 Laurence Marks L-marks at northwestern.edu case.clmscup/dn are not relevant

[Wien] Fe and Ni volume optimization

Dear Swati Madam, Thank you very much for your suggestion. I will follow what you have said and then let you know. Thanks once again. With regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi shamik, Take your structure file

[Wien] Fe and Ni volume optimization

a look at it and suggest me what to do. PS. *In my previous mail I have copied the struct file Ni_sp_vol__0.0.struct. I think in that file there is some problem happening during the optimization process.* with regards, Shamik Chakrabarti On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti

[Wien] dc and ac conductivity

*...can that be used to determine dc conductivity? Again we can also get *frequency dependent optical conductivity*can that be used to determine ac conductivity? with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT

[Wien] Interstitial N-N pair in GaP supercell

list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML

[Wien] c/a optimization

/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next

[Wien] Fwd: c/a optimization

-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sat, Jul 10, 2010 at 5:09 PM Subject: Re: [Wien] c/a optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear Peter Blaha Sir, should we

[Wien] wien2k installation problem

I type the next step : ./expand_lapw it appears as : *bash: ./expand_lapw: /bin/csh: bad interpreter: No such file or directory* * * *and I am not able to proceed any further. In this regard any help will be greatly appreciated. Thanks in advance.* * * *with regards, *-- Shamik Chakrabarti

[Wien] accuracy problem after running x sgroup

will be very helpful for us. Thanking you, with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] accuracy problem after running x sgroup

Dear Stefan Cottenier Sir, Thank you very much for your reply. Yes you are right about your guess and Sir your answer really pulled us out from lots of worries. Thank you very much Sir. with best regards, Shamik Chakrabarti On Tue, Oct 26, 2010 at 5:21 PM

[Wien] Fortran compiler compilation problem

,* * * *with regards, * -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] Fortran compiler compilation problem

Dear Laurence Marks Sir, * * *I have tried with the option su to root. But even after moving to root shell the same dialogue is appearing after the command ./install.sh.and* *I am not able to proceed further...Thanking You,* * * *with best regards,* * * *Shamik Chakrabarti * On Fri, Sep 3

[Wien] Fortran compiler compilation problem

problem.anyway we are trying to sort it out...thank you very much for all your comments with best regards, Shamik Chakrabarti 2010/9/8 Chandra Bhanu Basak cbbasak at gmail.com Dear Shamik, Just a suggestion... If the OS is recent version of Linux then you may need to set

[Wien] a question regarding space group and primitive cell

Dear Stefaan Cottenier Sir, Thank you very much for your reply. It resolves all of our doubts. with best regards, Shamik Chakrabarti On Fri, Dec 10, 2010 at 3:43 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote

[Wien] Fwd: an doubt in the analysis of Density of States

-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Tue, Feb 1, 2011 at 9:39 AM Subject: an doubt in the analysis of Density of States To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear Wien2k users, I

[Wien] cholesky INFO error in Mn doped Bi supercell calculation

get: 'cholesky INFO = 2923 'SECLR4' - PORTF (scalapack/LAPACK) failed we have no idea what these errors are all about. Please let us know how to remove these errors and go for further calculation. Any response in this regard will be very helpful for us. with best regards, -- Shamik Chakrabarti

[Wien] cholesky INFO error in Mn doped Bi supercell calculation

, Shamik Chakrabarti On Thu, Feb 10, 2011 at 2:10 AM, shamik chakrabarti shamikphy at gmail.comwrote: -- Forwarded message -- From: Laurence Marks L-marks at northwestern.edu Date: 2011/2/10 Subject: Re: [Wien] cholesky INFO error in Mn doped Bi supercell calculation

[Wien] an doubt in the analysis of Density of States

?.Any response in this regard will be very fruitful for us. Thanking you, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML

[Wien] mixer error

but it got stopped again with the same error message. We are not able to move any further then. In this regard any response will be very fruitful to us. Thanking you, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics

[Wien] error during DOS calculation

calculation. Any response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part

[Wien] error during compilation (siteconfig_lapw)

any response in this regard will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML

[Wien] error during compilation (siteconfig_lapw)

and not able to figure it out. Any response in this regard will be appreciated. Thanking you, with best regards, Shamik Chakrabarti 2011/5/31 Ramkumar Thapa r.k.thapa at gmail.com Dear Dr. Gerhard, You are right but then usually compilers like ifc and mkl's are installed under root only

[Wien] Fwd: error during DOS calculation

-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sun, May 29, 2011 at 10:03 PM Subject: error during DOS calculation To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear wien2k users, We have run one spin

[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA

[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

of gooling is best way to get the latest info about the hardware. Regards, C. B. Basak 2010/11/1 shamik chakrabarti shamikphy at gmail.com Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250

[Wien] force minimization method change from PORT to NEWT

the convergence of force,.then should we use -NI switch if we change PORT to NEWT? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur

[Wien] error during DOS calculation

, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110605

[Wien] error during DOS calculation

. Looking forward to you. with best regards, Shamik Chakrabarti On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Did you try to repeat part of the calculations ? x lapw1 -up x lapw1 -dn x lapw2 -up -qtl x lapw2 -dn -qtl Am 05.06.2011 06:56, schrieb shamik

[Wien] A question regarding a calculation for a 56 atoms unit cell

. We have data for experimental band gap and we can compare it with the theoretically obtained one. Sir thank you very much for your reply. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 11:47 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Are you using a recent version

[Wien] error during DOS calculation

Dear Dr. Peter Blaha Sir, Thank you for your reply. We will check the hard disk and also try to reinstall wien2k of the latest version. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No idea how this can

[Wien] A question regarding a calculation for a 56 atoms unit cell

Sir, No...we have not checked running time with values of OMP_NUM_THREAD =1,2,4...*is it that we should set it to 4 as we are using quad core or we have to check for which value it will give us the highest speed?*.. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 1:26

[Wien] compilation aborted for lap_bp.f (code 1)

regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] Two questions regarding volume optimization

will be very helpful for us. Thanks in advance, best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] problem during visualisation supercell structure

position. *Pooja Rana ** * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics

[Wien] Charge Convergence is not achieved

. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10) 3. increasing the K-points from 1000 to 5000 but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem. -- Shamik Chakrabarti Research

[Wien] how to find Stoner parameter using wien2k

or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part

[Wien] compile time error during installation of wien2k 11 with the latest compilers

be worthy to mention here that although we are using core2duo processor, during installation of ifort , the compiler choose the ia32 environment by itself. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics

[Wien] Charge Convergence is not achieved

(and metallid ??) 1000 or 5000 k are still not much. Better k-mesh should improve convergence. And sometimes you cannot reach (easily) arbitrary convergence. What about E-tot, ... ? Am 06.07.2011 07:48, schrieb Shamik Chakrabarti: Dear wien2k users, We have done volume optimization

[Wien] compile time error during installation of wien2k 11 with the latest compilers

Linux version on that laptop ??? and do you have the recommended source compilervars.sh ... line in your .bashrc ?? Am 07.07.2011 11:56, schrieb shamik chakrabarti: Dear Wien2k users, We are trying to install wien2k 11 in a Compaq Laptop having core2duo

[Wien] Charge Convergence is not achieved

please correct me if I am wrong in my concept. with best regards, On Thu, Jul 7, 2011 at 6:12 PM, Laurence Marks L-marks at northwestern.eduwrote: 2011/7/7 Shamik Chakrabarti shamikiitkgp at gmail.com: Dear Peter Blaha Sir, Indeed by increasing number of K points we

[Wien] Charge Convergence is not achieved

core or LDA+U or Hybrid-DFT you remove the failure of GGA and immediately also convergence should improve (since you have only a FEW WIDE s,d-bands at EF). Am 07.07.2011 15:05, schrieb shamik chakrabarti: Dear Laurence Marks Sir, Thank you very much for your reply.yes

[Wien] Stoner Parameter from calculation done by wien2k

. Now our query is Is it possible to find Stoner Parameter from calculation done by wien2k?If yes then how? Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab

[Wien] Stoner Parameter from calculation done by wien2k

response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list

[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file

any further. Any response in this regard will be highly appreciated. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment

[Wien] Ferrimagnetic calculation

. with besr regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] Ferrimagnetic calculation

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Supercell calculation is not converging

Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was

[Wien] Supercell calculation is not converging

to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom

[Wien] Supercell calculation is not converging

is as susceptible to GIGO as DFT. On Sep 5, 2011 11:58 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after

[Wien] A question regarding GGA+U method

will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed

[Wien] A question regarding GGA+U method

. This paper gives a very good summary of the different versions of LDA/GGA+U: http://prb.aps.org/abstract/PRB/v79/i3/e035103 On Fri, 14 Oct 2011, shamik chakrabarti wrote: Dear wien2k users, If we use exchange correlation potential GGA and modify case.inorb

[Wien] Need advice for modeling the band gap in a charge transfer insulator

is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also? (3) Any other advice regarding to this problem will be highly appreciated. Thanks in advance. yours faithfully, -- Shamik

[Wien] Need advice for modeling the band gap in a charge transfer insulator

of Wien2k? Some references: Tran et al. PHYSICAL REVIEW B 83, 235118 (2011) Best, David. 2011/10/25 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov

[Wien] Fwd: Need advice for modeling the band gap in a charge transfer insulator

Dear wien2k users, In this regard if we receive some more comments and information over my question on charge transfer insulator, that will be very helpful for us. -- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Tue, Oct 25

[Wien] Need advice for modeling the band gap in a charge transfer insulator

functional set will come out in an upcoming version of Wien2k? Some references: Tran et al. PHYSICAL REVIEW B83,235118 (2011) Best, David. 2011/10/25 shamik chakrabarti shamikphy at gmail.com mailto: shamikphy at gmail.com Dear wien2k users, We all

[Wien] Need advice for modeling the band gap in a charge transfer insulator

/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at

[Wien] not getting convergence with MBJ potential

:45.73 143.0% 0+0k 0+ Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA

[Wien] Fwd: not getting convergence with MBJ potential

Dear wien2k users, Any response of my previous mail will be very helpful for us. Eagerly waiting for your comments. with regards, -- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sun, Dec 11, 2011 at 5:42 PM Subject: not getting

[Wien] Fwd: not getting convergence with MBJ potential

of 0.2 (please do not use the term mixing factor, it is misleading) was this for Pratt or MSR1? A change from 0.2 to 0.15 with MSR1 will not matter much. 2011/12/12 shamik chakrabarti shamikphy at gmail.com: Dear Dr Peter Blaha and Dr Pascal, The material

[Wien] Error in DOS calculation

. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

: vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

.struct , case_2.struct etc). You can then use some other program (e.g. Excel) to analyze your results. With a little work you can edit the script that optimize produces (optimize.job) and then run it -- not rocket science. 2012/3/21 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation. Thus edit the optimize.job file. Am 21.03.2012 15:25, schrieb shamik chakrabarti: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters

[Wien] A question regarding unusual DOS pattern

response in this regard will be very helpful for us. Thanking you, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL

[Wien] Fwd: A question regarding unusual DOS pattern

-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, Jul 12, 2012 at 3:43 AM Subject: A question regarding unusual DOS pattern To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear wien2k

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

: CHARGE DISTANCE ( 0.0028017 for atom 29 spin 2) 0.0019911 We are not able to figure out what the problem is. Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

29 spin 2) 0.0019911 We are not able to figure out what the problem is. Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur

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