Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

ot self-consistent with respect to the total energy. mBJ > is a semilocal potential. > > Thus Tables I and II contain errors. > > Best wishes > > Xavier > Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit : > > Dear All, > Sorry for my email. MBJ works

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

th DFT+DMFT > and M1 phase of VO2. > Phys. Rev. Lett. *117*, 056402 (2016) > > Best regards > > Xavier > Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit : > > Dear Experts, > I am doing some calculations for VO2 M1 phase. To get > the correct b

[Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Dear Experts, I am doing some calculations for VO2 M1 phase. To get the correct band gap value, I applied MBJ. But, I am getting zero gap. To get the gap, I increased the c value. with such large c value, there is no sign of convergence of my calculation. I appreciate if

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

rovide it. > > Kind Regards, > > Gavin > On 4/11/2020 6:44 PM, Wasim Raja Mondal wrote: > >Just for an example, > > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > >8 O4 O 0.55347 0.75000 1.05347 > > > If I take the diffe

Re: [Wien] LDA vs GGA

You can use mbj and hybrid functional. It is straight forward to include spin-orbit in such calculations. Of course, DMFT will be the best solution. For that, you can use packages like TRIQS, Kerstn's full LDA+DMFT code is available in his website. https://triqs.github.io/triqs/latest/

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

I am not able to figure out how to give h,k,l values to define x and z axis. On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal wrote: > Dear Prof. Blaha, > Thank you for pointing it out. Do you have any > guess value for putting h,k,l value in case.qtl file to d

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

you will NOT get the splitting given in that paper, but > an approximate eg/t2g splitting. > The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in > between 3 oxygens. > > Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal: > > Dear All, > > Any

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

Dear All, how to take h,k,l for arbitrary direction for defining x and z axis in distorted structure as given in my previous mail. If anybody has experience in doing calculation such distorted structure, please let me know. Regards Wasim On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja

[Wien] how to define new z and x axis in case.qtl file by visualizing structure

Dear All, Anybody have defined x and z axis such that d orbital come close to oxygen lob. How can I do that after observing polyhedral data. For example, I am giving an example of V atom surrounded by oxygen polyhedral Bond: l(V3-O4) = 2.11146(0) Å 3 V3 V 0.14898

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

I mean I got dz2,d (x2-y2)+xy, dyz+xz, But they are not as decoupled as yours. On Mon, Apr 6, 2020 at 11:41 PM Wasim Raja Mondal wrote: > Gavin, Thank you for reply. I did not get the same plot. Can you please > paste here the V2O3.struct file you have used for calculation? > I think I

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

reated and is ready for use in x tetra. > username@computername:~/wiendata/V2O3$ x tetra > ... > > Then, used w2web to plot it. > > Temporary Google Photos link to w2wb plot of V PDOS: > https://photos.app.goo.gl/Cq6yT2krPkzUYTC57 > On 4/6/2020 4:33 PM, Wasim Raja Mondal

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

tting case.int > > appropriately. > > > > [1] > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html > > [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf > > > > On 4/4/2020 11:26 PM, Wasim Raja Mondal wro

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

,symmetrize,locrot 2 0 1 nL, l-values 9 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 10 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values On Sun, Apr 5, 2020 at 1:26 AM Wasim Raja Mondal wrote: > Ga

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

a while > (d-xz,dyz) the eg\pi. > [1] https://arxiv.org/abs/1502.04555v1 > [2] https://arxiv.org/abs/cond-mat/0402133v1 , > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116 > [3] http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf > > On

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

local rotation matrix. Please respond if anybody here has experienced with this structure. On Sat, Apr 4, 2020 at 11:29 PM Wasim Raja Mondal wrote: > Dear Gavin, >I am trying to reproduce simple LDA DOS as reported in > Fig 5 of this paper. > https://journals.aps.org/

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

ing.org/video-lectures/character-tables-one-application-symmetry/ > [9] https://www.chem.uci.edu/~lawm/10-2.pdf > > > On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote: > > Dear expert, > Can you anyone suggest what rotation matrix for V2O3 > corundum struct

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

Dear Expert, Here if anybody have experience with electronic structure calculation of V2O3 corundum structure, please let me know. Thanks wasim On Sat, Apr 4, 2020 at 5:13 PM Wasim Raja Mondal wrote: > Dear expert, > Can you anyone sugges

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

user's > splitting > > > atom 2 ordering of projected DOS > s, > > > Data for interstital DOS correspond to atom index3 > > On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote: > > This is the output of my case.qtltext which is wrong with the *. > > > &g

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

input" statement next to SRC_qtl on the > updates page at [1]. You may also be interested in reading the past thread > of posts at [2]. > [1] http://www.wien2k.at/reg_user/updates/ > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html > > On 3/2

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

Emin Emax > 2 number of selected atoms > 1 -2 0 0 iatom1 qsplit1 symmetrize loro > 2 0 1 nL1 p d > 2 6 0 0 iatom2 qsplit2 symmetrize loro > 1 2 nL2 d > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwi

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

N2k cannot > do it automatically for you, but you can combine the single orbitals in > the PROPER coordinate system yourself. In this case the x qtl program > can be useful since it allows to calculate the PDOS in a rotated > coordinate frame pointing into your "approximate

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

/susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html > > On 3/25/2020 6:31 PM, Wasim Raja Mondal wrote: > >

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

. copied templet for case_cf_eg_t2g in my directory. 6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned as 2 7. Getting error. Can you suggest any solution? Is this the way to project d to a1g and eg? Thanks in advance Wasim On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja

[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

Dear expert, I am trying to project out t2g and a1g states of V d orbitals. For that I want to use qtl program for DOS calculation. I am chosing QSPLIT=6 for unitary transformation. For that I copied templet as case.cf_d_eg_t2g . Can you please suggest me how can I proceed

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Niraj, Have you change symmetry operation 1 before running init_w2w? Thanks wasim On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl:

[Wien] disorder structure calculation

Dear users and experts, I am dealing with structure where two atoms can occupy at same position because of disorder. Atomic position in the unite cell is given below: Se Se 0.00 0.3582 0.241 Sb1 Sb0.00 0.1183 0.259 T11 Tl 0.00 0.1183 0.259 Do you have any suggestion how can

Re: [Wien] error in monoclinic optimization

: On 08.04.2015 14:06, wasim raja Mondal wrote: I think structure is correct because it has run successfully in quantum espresso. In the initialization I am getting this warning: Commandline: *x symmetry * Program input is: ** alpha(2) .gt. 91.0; reset to 90.1 Is it reason for the error

Re: [Wien] error in monoclinic optimization

for the error? How can I find alpha(2)? In which file? Regards wasim On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: On 08.04.2015 09:55, wasim raja Mondal wrote: SECLR4 - Error Such an error in older versions of WIEN had appeared sometimes because of (IMHO) unexpected

[Wien] error in monoclinic optimization

Dear wien2k user, I am doing monoclinic optimization option 7. I have chosen uption 7, structure 15 and change as 1%. It has run upto 10 structure then it stopped with the following error message: final_cal.vnsdn - ./final_cal_mon__10.0_default.vnsdn

Re: [Wien] error in monoclinic optimization

final_cal.clmsum hup: Command not found. LAPW0 END SECLR4 - Error stop error ERROR status in final_cal_mon__11.0 Regards wasim On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Dear Gavin, As you suggested I tried with two possibilities

Re: [Wien] wien2wannier interface

of wplot2xsf, I would like to fix it. Elias On 03/11/2015 09:33 AM, wasim raja Mondal wrote: Hi Kyhon, Just now I have solved the issue this way. Thanks a lot. Regards wasim On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com mailto:kyohn1

Re: [Wien] wien2wannier interface

yes, but for newer version 1.0, I am using wplot2xsf. I have attached two file. On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann elias.assm...@gmail.com wrote: On 03/10/2015 10:09 AM, wasim raja Mondal wrote: *xsfAll.sh subdir_final* If you are using wien2wannier 1.0 now, note

Re: [Wien] wien2wannier interface

Hi Kyhon, Just now I have solved the issue this way. Thanks a lot. Regards wasim On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com wrote: Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had

[Wien] error in wannier function plotting with wien2wannier

Dear Ellias, I have a doubt thet my mail is sent or not. I am sending you again. I am facing following problem My case is subdir_final. I am able to produce the following *write_wplotdef subdir_final* *write_wplotin subdir_final*

Re: [Wien] wien2wannier interface

especially to wien2wannier since so much has changed from 0.x to 1.0, and it is probably more trouble than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13. Elias On 03/09/2015 02:27 PM, wasim raja Mondal wrote: Dear Ellias

[Wien] wien2wannier interface

Dear Ellias, I was using wien2k version 13 and wien2wannier version 0.96. With this version of wienwannier interface I am not able to plot wannier function. I am using SrVO3 example. I able to create case m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So

Re: [Wien] wien2wannier interface

changed from 0.x to 1.0, and it is probably more trouble than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13. Elias On 03/09/2015 02:27 PM, wasim raja Mondal wrote: Dear Ellias, I was using wien2k version 13 and wien2wannier version 0.96

Re: [Wien] wien2wannier interface

wannier90 and add the path in bashrc? On Mon, Mar 9, 2015 at 9:22 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Ellias, Thanks. In 1.0 version when I am using write_inwf , it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must

[Wien] presure dependent finite temperature LDA+DMFT study

Dear wien2k experts, I want to do pressure dependent finite temperature LDA+DMFT study. For That I will be doing following: option 1: 1. First I optimize the structure with decreasing lattice parameter. 2. Get the pressure

[Wien] pressure dependence study

Dear wien2kexperts, I want to do pressure dependence study. I want to attend the presure 10 kbar, 13 kabr etc. I think for that I have decrease lattice parameter and optimize the structure. Am I right? But in which output file created pressure will be written? Regards wasim

Re: [Wien] hup:Command not found

Hi, It is not error. Your calculation is correct. You can find discussion about hup command in the mailing list. Regards wasim On Wed, Jun 25, 2014 at 12:14 PM, hüsnü kara husnukar...@gmail.com wrote: Dear Wien Users, I got regular structure optimization and initialization. I

Re: [Wien] [wien2wannier] wplot error

Dear Elias, I also same problem in the older version. It was related also in the number of wannier function. Regards wasim On Mon, May 12, 2014 at 2:07 PM, Elias Assmann elias.assm...@gmail.comwrote: On 05/09/2014 10:27 PM, Kefeng Wang wrote: Dear All, I tried to follow

Re: [Wien] Wien2Triqs TRIQS

Dear mourad wien2k and triqs are two different package. First you have to start calculation with wien2k and after post processing you have to start calculation with triqs. Regards wasim On Sun, Jan 12, 2014 at 1:53 AM, mourad boujnah boujnah.mou...@gmail.comwrote: Dear all

[Wien] error in supercell construction for constrained DFT calculation

Dear wien2k experts I am doing constrained DFT calculation of NiO following discussion by laurence marks in the wien2k mailing list. The following steps I have done: (1) I have created usual NiO.struct file using crystal editor which is following: NiO F LATTICE,NONEQUIV.ATOMS:

Re: [Wien] error in supercell construction for constrained DFT calculation

far from being an expert, but when you call supercell you shift all atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe nn has difficulties with that. Best regards, Martin Pieper Am 15.07.2013 08:55, schrieb wasim raja Mondal: Dear wien2k experts I am doing

Re: [Wien] error in supercell construction for constrained DFT calculation

more 0; use replace, not insert !!) Am 15.07.2013 08:55, schrieb wasim raja Mondal: Dear wien2k experts I am doing constrained DFT calculation of NiO following discussion by laurence marks in the wien2k mailing list. The following steps I have done: (1) I have created usual NiO.struct

[Wien] occupancy in wien2k

Dear wien2k experts I am doing calculation for SrVO3. I want to know the occupancy of each band. I have gone through the user guide and learnt that occupancy is printed in *.scf file. From the calculation, it is showing that occupancy is 0.71577557, 0.15503051, 0.12918973 for the t2g because

Re: [Wien] Exchange functional

Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ Wien mailing list

[Wien] Exchange functional

Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] dstart error

Dear Prof. Peter Blaha and Laurence Marks I am doing calculation with a structure having space group 194. Initially I have faced the problem that atom 1 and atom 3 overlap. I have gone through the mailing list and from the discussion by marks, I have solved the problem. Now in initialization I am

Re: [Wien] dstart error

, the point symmetries and compare with results from sgroup emacs: Command not found. - continue with lstart or edit the final_cal_1.struct_st file (c/e/x) c STOP: YOU MUST FIX your struct file On Fri, Jun 14, 2013 at 11:57 AM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Dear Prof. Peter

Re: [Wien] Running the computation on a different computer

Hi Are you sure in this new computer GNU plot is installed? Regards wasim On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote: Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the

[Wien] plane wave exhausted

Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error: Error in LAPW1 'LOPW' -

Re: [Wien] wien2wannier error

. Best regards Madhav On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run

Re: [Wien] wien2wannier error

. Is it normal? Oleg On 12/06/2013 6:09 AM, wasim raja Mondal wrote: Dear experts I have written wien2wannier mail. But I didnot get any reply. So I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to construct 9 wannier function for 3 O p orbital. I am getting

Re: [Wien] wien2wannier error

Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are

Re: [Wien] wien2wannier error

, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang

Re: [Wien] wien2wannier error

Ghimire NIMS - On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following

Re: [Wien] Problems about generating case.radwf and .almblm files

Hi aarinas I donot know about rawdf file. But in the case.almblm file I cal help you. After general run of scf , in your working directory just type this command: x lapw2 -almd. Regards wasim On Sat, May 25, 2013 at 10:13 AM, 万博 arri...@gmail.com wrote: Dear Prof.

[Wien] energy-mesh in wien2k

Dear Gavin Thanks for your help. I am reproducing one Dos calculation. Authors are telling me to incraese the energy-mesh. How can I increase energy-mesh in wien2k? What does it mean? Regards wasim ___ Wien mailing list

[Wien] compilation error

Dear Gavin After successful installation of wien2k_12, I am installin it in parallel version in our cluster. I am giving my opt file: root@viper5:/opt# ls intell_fcompxe_2013.0.079 mpich-3.0.3.tar.gz WIEN2k_12.tar

Re: [Wien] problem in creating input for dmftproj from wien2k

/e085101 If you just want to play with a simple test case, I would strongly recommand to switch e.g. to SrVO3 (I believe there is a sample file somewhere in the TRIQS package.) Good luck! Silke On Tue, 30 Apr 2013, wasim raja Mondal wrote: Dear sir sorry for asking silly question

Re: [Wien] problem in creating input for dmftproj from wien2k

and runsp_lapw ) On 04/30/2013 07:45 AM, wasim raja Mondal wrote: Dear Prof. Peter Blaha I have gone through the shell-script of the user-guide. I found -almd flag and -qdmft flag for the dmft. But i am not getting how to run. I will start with the usual process as described in the quick start part

Re: [Wien] problem in creating input for dmftproj from wien2k

+0k 15336+3312io 61pf+0w root@chimera:~/new_calculation# Regards wasim On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Dear sir, I have just taken TiC example from user guide and run for non-spin polarised calculation. Regards wasim

[Wien] w2web problem

Dear wien2k experts, I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort compiler (version 13.0) and mkl liberary . I have compiled all the programmes with no error . In the last step of ./siteconfigure_lapw I have chosen the perl path as /usr/bin/perl. After I did the userconfig_lapw

[Wien] error in scf run

Dear wien2k expert, I have installed wien2k version 12.1 in ubuntu system succesfully with no error in compilation. I am running TiC example. I am getting this error in scf running. hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2

[Wien] compilation error in libary

Dear wien user I am installing wien2k_12. For that I am installing mpich3.0.3. First I configuring this way in the terminal export FC=ifort ./configure --prefix= /opt/mpich-3.0.3/mpich-install21 | tee c.txt The path ifort in the bashrc file is source /opt/intel/Compiler/11.0/074/

[Wien] compilation erroe during installation

Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in

Re: [Wien] compilation erroe during installation

://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html ]. f) Regarding gfortran: error: unrecognized option, you need to recompile mpich-3.0.3 with ifort instead of gfortran. On 4/17/2013 12:19 AM, wasim raja Mondal wrote: Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating