[Wien] problem_boltztarp plotting
Respected Prof. Blaha & WIEN2k users, > > > We are trying to calculate transport properties of thermoelectric material using boltztrap interface with WIEN2k. we successfully ran the command x_trans but the command boltz_plots, is not executed completely and we are not able to get the plots of figure of merit with respect to chemical potential. Also the plots of seebeck coefficient w.r.t to chemical potential is not correct. > What may be the possible errors? Please comment and suggest solution. > We are also attaching input file and output of boltz_plots. > > > > -- > with regards > Jyoti Thakur Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Help:GaAs-wannier functions
Thanks alot!!! We have successfully installed wannier90 according to your instructions. after installation of wannier90, we are trying to run a test calculation GaAs -wannier functions as shown in; https://www.youtube.com/watch? v=R4c1YHDh3GEwien2k youtube video. We have followed all steps according to youtube/wannier90 user-guide. init_w2w continue with wannier90 or restart with kgen? (c/r) c next is wannier90 -> wannier90.x -pp computes kmesh... > wannier90 -pp(11:53:55) /home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not found 0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w *error: command /home/manish/program/WIEN17/wannier90 -ppfailed* Please help us to proerly sort out of this problem. Thanx in advance Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Help: installation of Wannier90
Dear all WIEN2k users, We are trying to install Wannier90 in Wien17 version of Wien2k. We have followed the steps of README. In Our setup, We have ifort compiler & used serial version of Wien2k. and we have also not installed MPI. We followed the steps as: cp ./config/make.inc.ifort ./make.inc make *But I got error as:* (cd ./src/obj && make -f ../Makefile.2 serialobjs) make[1]: Entering directory '/home/manish/program/wannier90-2.1.0/src/obj' ../Makefile.2:5: ../../make.inc: No such file or directory make[1]: *** No rule to make target '../../make.inc'. Stop. make[1]: Leaving directory '/home/manish/program/wannier90-2.1.0/src/obj' Makefile:16: recipe for target 'serialobjs' failed *make: *** [serialobjs] Error 2* Please help us to resolve this problem. Thanks in advance Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wannier functions
Thank you for kindly response. Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* On 28 February 2018 at 11:45, Jyoti Thakur <jyoti...@gmail.com> wrote: > Thanks for ur reply. > > We are using new version of Wien2k_16.1. > > on this site, *https://wien2wannier.github.io/ > <https://wien2wannier.github.io/> *already mentioned that; > > Wienwannier 2.0.0 is included in the WIEN2k_16.1 > <http://susi.theochem.tuwien.ac.at/reg_user/updates/> distribution; to > use it, simply install the latest Wien2k version. > Wien2wannier-specific documentation is included in SRC_w2w/. > > Please help us to properly resolve this problem. > > > > > > > > > > > > > > > > > > > > > > > > > Dear WIEN2k users, > We are running the test calculations for GaAS - Wannier functions as > mentioned on Wien2k tutorials/youtube. > We have followed all steps as shown in youtube video. > We have reached on the step; > > init_w2w > continue with wannier90 or restart with kgen? (c/r) > r > next is kgen > > kgen -fbz(13:03:34) >1 symmetry operations without inversion > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > 0 > length of reciprocal lattice vectors: 1.019 1.019 1.019 0.000 > 0.000 0.000 > Specify 3 mesh-divisions (n1,n2,n3): > 8 8 8 > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) > 0 > 512 k-points generated, ndiv= 8 8 8 > KGEN ENDS > 0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w > -> check wann.klist for generated K-points > -> continue with findbands or execute kgen again (c/e)? > c > > write_inwf -f wann (13:03:45) > ++ write_inwf using wann.struct ++ > > Atoms found: > 1 Ga Z=31.0 pos= 0.000 0.000 0.000 locrot= 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 2 As Z=33.0 pos= 0.250 0.250 0.250 locrot= 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > > + `wann.inwf' already exists, press Ctrl-D now to keep it + > > > minimal and maximal band indices [Nmin Nmax]? 11 18 > > next proj. (8 to go; Ctrl-D if done)? Ga:s,p > added 4 projections: 1:s,px,py,pz > > next proj. (4 to go; Ctrl-D if done)? As:s,p > added 4 projections: 2:s,px,py,pz > > --> 8 bands, 8 initial projections > + updated `wann.inwf' -- do not forget to change `win' file, if > necessary + > -> check wann.inwf for bands, ljmax and projections > -> continue or execute write_inwf again (c/e)? > c > > write_win (13:04:08) > -> check wann.win for relevant options (disentanglement?) > -> continue with nnkp or execute write_win again (c/e)? > c > -> wannier90.x -pp computes kmesh... > > wannier90 -pp(13:04:10) > /home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not > found > 0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w > *error: command /home/manish/program/WIEN17/wannier90 -ppfailed* > > > Please help us to resolve this problem. > > > > > Warm Regards > --- > Jyoti Thakur > National Post-Doctoral Fellow, > Department of Physics & Astrophysics, > University of Delhi > New Delhi-110007, (New Delhi) INDIA > > *always think +ve.* > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: XMCD_Optic_error
Respected Sir
I am trying to run the XMCD calculations for simple case of bcc Fe. I saw
in WIEN2k mailing list related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html
I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced
symmetry
3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x lcore
-up/dn -p
after that if I run the optic command without XMCD then it run successfully
& fe.symmatup files get generated.
But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p
command: optic crashed (as given below) and fe.symmatup, fe.symmat1up and
fe.symmat2up remains empty.
x optic -up -p
running OPTIC in parallel mode
[1] 12025
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 12030
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 12035
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 12040
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
error: command /home/manish/program/WIEN17/opticpara -up upoptic.def
failed
x optic -up -so -p
running OPTIC in parallel mode
[1] 7382
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 00403B82 atpar_111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__476 opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 149870F95830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 7388
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 00403B82 atpar_111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__476 opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 148CE9CC1830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 7394
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 00403B82 atpar_111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__476 opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 1499C8207830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 7400
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 00403B82 atpar_111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__476 opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 146C94AC0830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
** *OPTIC crashed!*
0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w
error: command /home/manish/program/WIEN17/opticcpara -up -c -so
upoptic.def failed
Please help me to resolve this problem.
Thanks in advance
--
warm regards:
Priti Rani
Junior Research Fellow
DST-EMR Project
Department of Physics
Kurukshetra University
Kurukshetra-136119
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[Wien] Fwd: wannier functions
Thanks for ur reply. We are using new version of Wien2k_16.1. on this site, *https://wien2wannier.github.io/ <https://wien2wannier.github.io/> *already mentioned that; Wienwannier 2.0.0 is included in the WIEN2k_16.1 <http://susi.theochem.tuwien.ac.at/reg_user/updates/> distribution; to use it, simply install the latest Wien2k version. Wien2wannier-specific documentation is included in SRC_w2w/. Please help us to properly resolve this problem. Dear WIEN2k users, We are running the test calculations for GaAS - Wannier functions as mentioned on Wien2k tutorials/youtube. We have followed all steps as shown in youtube video. We have reached on the step; init_w2w continue with wannier90 or restart with kgen? (c/r) r next is kgen > kgen -fbz(13:03:34) 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 0 length of reciprocal lattice vectors: 1.019 1.019 1.019 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): 8 8 8 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 0 512 k-points generated, ndiv= 8 8 8 KGEN ENDS 0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w -> check wann.klist for generated K-points -> continue with findbands or execute kgen again (c/e)? c > write_inwf -f wann (13:03:45) ++ write_inwf using wann.struct ++ Atoms found: 1 Ga Z=31.0 pos= 0.000 0.000 0.000 locrot= 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 2 As Z=33.0 pos= 0.250 0.250 0.250 locrot= 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 + `wann.inwf' already exists, press Ctrl-D now to keep it + > minimal and maximal band indices [Nmin Nmax]? 11 18 > next proj. (8 to go; Ctrl-D if done)? Ga:s,p added 4 projections: 1:s,px,py,pz > next proj. (4 to go; Ctrl-D if done)? As:s,p added 4 projections: 2:s,px,py,pz --> 8 bands, 8 initial projections + updated `wann.inwf' -- do not forget to change `win' file, if necessary + -> check wann.inwf for bands, ljmax and projections -> continue or execute write_inwf again (c/e)? c > write_win (13:04:08) -> check wann.win for relevant options (disentanglement?) -> continue with nnkp or execute write_win again (c/e)? c -> wannier90.x -pp computes kmesh... > wannier90 -pp(13:04:10) /home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not found 0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w *error: command /home/manish/program/WIEN17/wannier90 -ppfailed* Please help us to resolve this problem. Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Dear Sir, Is it possible to obtain DOS for individual bands from Wien2k ? Jyoti Krishna Research Scholar Department of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However, I see a part of Fermi surface at Gamma point which shouldn't be there as per bandstructure. When I generate a dense k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I generate k-mesh through Wien2k command and do the rest by Xcrysden ? Jyoti Krishna Research Scholar Department of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > What errors ??? > > I just tried it and it works. > > For spin-pol. case You may have to copy case.outputso to case.output1up > > > On 06/22/2016 07:23 PM, Jyoti Krishna wrote: > >> Hello Prof. Blaha , >> >> Could you please suggest me that in Wien2k, how can I get Fermi surface >> plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration? >> >> As read from the previous archives, I had done Fermi surface plot for >> GGA+U+SO by first doing cp case.outputso case.output1 . >> But, its still showing erroneous results. Is there any other method? >> >> Thanks >> >> Jyoti Krishna >> Research Scholar >> Department of Physics >> Indian Institute of Technology Roorkee, >> Roorkee, >> Uttrakhand. >> >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Hello Prof. Blaha , Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration? As read from the previous archives, I had done Fermi surface plot for GGA+U+SO by first doing cp case.outputso case.output1 . But, its still showing erroneous results. Is there any other method? Thanks Jyoti Krishna Research Scholar Department of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] optimize problem
Respected Prof. Blaha WIEN developers/users I am doing 2D-optimization of the hexagonal structure Mg as test calculation. I have followed the instructions of faq on WIEN2k site regarding it. But in my calculations, I am not getting the necessary output file i.e. case.outputeos file. The 2Doptimize.job file used by me for optimization is enclosed for reference. Please suggest me what changes in 2Doptimize.job should I made for non magnetic optimization? Thanks in advance. Warm regards -- -- Jyoti Thakur Research Scholar Department of physics kurukshetra university Kurukshetra-136119, (Haryana) INDIA 2Doptimize.job Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
Thank you so much sir for your kindly response. Thanks Regards, Jyoti Jaiswal On Wed, Feb 19, 2014 at 2:18 PM, Gavin Abo gs...@crimson.ua.edu wrote: I want to know, can i calculate optical properties of thin film from Wien2K. Yes, others have done this. For example, the article titled Atomistic Modeling of Optical Properties of Thin Films [ http://onlinelibrary.wiley.com/doi/10.1002/adem.200600128/abstract] uses OPTIC, which is described in section 8.15 of the Wien2k 13.1 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Dear Wien2k users, I want to know, can i calculate optical properties of thin film from Wien2K. Please help me. Thanks Regards, Jyoti Jaiswal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Dear Wien2k users, I want to know, can i calculate optical properties of thin film from Wien2K. Please help me. Thanks Regards, Jyoti Jaiswal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Query :JPCM paper, Thanks much
Dear Prof. Blaha, Thank you so much for your reply. I was just writing the e-mail to give you complete information about that. Thanks once again, Jyoti On Thu, 20 Dec 2012 15:34:06 +0530 wrote R_WS is a sphere, which for monoatomic cells is equal the cell-volume and thus these spheres are overlapping. The RMTs are of course smaller (non-overlapping). Obviously, I cannot remember the exact values or RMT after almost 20 years. Most likely they are the default-RMTs of WIEN2k, although I doubt that WIEN95 had something like setrmt_lapw. Am 19.12.2012 22:16, schrieb Gavin Abo: The paper at this link has an Eq. 4 for Ewald energy: http://dx.doi.org/10.1088/0953-8984/8/7/006 On 12/18/2012 11:38 PM, Peter Blaha wrote: I don't know which paper you mean. I'm not going to check all my papers for an equ.4 . Am 19.12.2012 05:11, schrieb Jyoti: Dear Prof. Blaha, I have a small question: in your paper in journal of physics:Condensed Matter ,you have given a formula for calculation of Ewald Energy (Equation 4). For this, how do you choose Rmt with respect to Rws. Do you choose Rmt ~ Rws ,for this. If you have any reference to suggest for this, that also is ok. Thank you very much for your time and kind attention, Prof. Blaha. Thanks, Jyoti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/a17f4d93/attachment.htm
[Wien] Query from your JPCM paper
Dear Prof. Blaha, I have a small question: in your paper in journal of physics:Condensed Matter , you have given a formula for calculation of Ewald Energy (Equation 4). For this, how do you choose Rmt with respect to Rws. Do you choose Rmt ~ Rws , for this. If you have any reference to suggest for this, that also is ok. Thank you very much for your time and kind attention, Prof. Blaha. Thanks, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121219/4a807261/attachment.htm
[Wien] Nanowire_structure_file_help
Respected Professor P. Blaha WIEN2K users: I am new to WIEN2K can run the bandstructure calculations for 3d case, but i am interested in bandstructure calculation of nanowires i.e. 1d case. I have tried various options to create of single atom. option 1: for Au nanowire a=b=c=4.08 angstrom alpha=beta=gamma=90 structure =fcc after creating structure file for Au atom, i went to supercell option as: unit cell in x-dir: 1 unit cell in y-dir: 1 unit cell in z-dir: 1 Add vacuum to x-dir :0 Add vacuum to y-dir :20 Add vacuum to z-dir :20 Then replacing Au_ super.struct to Au.struct I run bandstructure calculation. option 2: for Au nanowire a=b=c=4.08 angstrom alpha=beta=gamma=90 structure =fcc after creating structure file for Au atom ,i am went to supercell option as: unit cell in x-dir: 20 unit cell in y-dir: 1 unit cell in z-dir: 1 Add vacuum to x-dir :0 Add vacuum to y-dir :20 Add vacuum to z-dir :20 Then replacing Au_ super.struct to Au.struct I ran bandstructure calculations. But by both options, i am not getting the desired results which are cited in literature. Please point out the mistake done by me. How to create the exact structure file for this nanowires.Your help and support in this regard will accelerate my initial work of ph.d thesis. Jyoti Thakur -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/7811c788/attachment.htm
[Wien] Sum of Eigenvalues
Dear Prof. Blaha and dear WIEN users, I have a few questions regarding the ?Sum of Eigenvalues? parameter given the scf output of the WIEN2K program. I will be highly obliged to get the reply to these questions. 1. This ?sum of eigenvalues? implies sum over what part of bandstructure; the one given in klist or over some other part of bandstructure also or over the entire bandstructure (and if so which is that?). 2. What is the zero point with respect to which this sum is defined? 3. Presumably it also is in Rydbergs. I thank you a lot for your attention and time to go through this mail and for kindly providing me the reply. Thanking You, Yours Sincerely, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120125/6e5c13b0/attachment.htm
[Wien] (no subject)
Dear Wien2K users and Prof. Blaha, I was trying to run hcp system, Zn and test 2Doptimize on it. I have got two problems here; 1. I find that at V/V0=1(i.e. at 0% compression), in the scf file, the ?Energy to separate low and high energystates:? appears strange, this value given in the scf file is -999.,the scf run otherwise appears fine. For this I am appending Zn.scf file. For the neighbouring Cu system this value is -0.08342. 2. Also I noticed during testing 2Doptimize (given for upto 15 % compression)is that even at a volume compression of 3% the scf output says ?:WARNING: K-list has changed? but in the 1st iteration only. But after 1st iteration this message disappears and it runs well. Sample output: :SUM : SUM OF EIGENVALUES = 0.277794386 1.ATOM Zn7 CORE STATES :1S 001: 1S-699.219477341 Ry :2S 001: 2S -84.391232186 Ry :2PP001: 2P*-74.230211000 Ry :2P 001: 2P -72.475707105 Ry :3S 001: 3S -8.776729244 Ry :3PP001: 3P* -5.559958089 Ry :3P 001: 3P -5.334425425 Ry :WARNING: K-list has changed Is anything wrong here!! Thanks, Best regards, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/a43853b7/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Zn.scf.rtf Type: application/msword Size: 15633 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/a43853b7/attachment.doc
[Wien] Problem in hcp n 2Doptimize
Dear Wien2K users and Prof. Blaha, I was trying to run hcp system, Zn and test 2Doptimize on it. I have got two problems here; 1. I find that at V/V0=1(i.e. at 0% compression), in the scf file, the ?Energy to separate low and high energystates:? appears strange, this value given in the scf file is -999.,the scf run otherwise appears fine. For this I am appending Zn.scf file. For the neighbouring Cu system this value is -0.08342. 2. Also I noticed during testing 2Doptimize (given for upto 15 % compression)is that even at a volume compression of 3% the scf output says ?:WARNING: K-list has changed? but in the 1st iteration only. But after 1st iteration this message disappears and it runs well. Sample output: :SUM : SUM OF EIGENVALUES = 0.277794386 1.ATOM Zn7 CORE STATES :1S 001: 1S-699.219477341 Ry :2S 001: 2S -84.391232186 Ry :2PP001: 2P*-74.230211000 Ry :2P 001: 2P -72.475707105 Ry :3S 001: 3S -8.776729244 Ry :3PP001: 3P* -5.559958089 Ry :3P 001: 3P -5.334425425 Ry :WARNING: K-list has changed Is anything wrong here!! Thanks, Best regards, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/0ecb16f9/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Zn.scf.rtf Type: text/rtf Size: 15633 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/0ecb16f9/attachment.bin
[Wien] Two clarifications regarding Monoclinic lattice
Dear Prof. Blaha and all Wien users, I am trying to do calculations in which, I need to calculate the energy of a body centered monoclinic system in which the non 90 degree angle between a and b is 89.88 (a=b=c), but since there is no body centered bravais lattice, I convert it to base centered monoclinic system by taking ?a? as the length of 110 vector and ?b? and ?c? as that of the original system, accordingly the angle between the a and b vectors i.e. gamma is now half of the 89.88 i.e. 44.94. Also centered atom is between ?a ?and ?c? vectors i.e a CXZ monoclinic with gamma other than 90. I am thus able to run this system with latest WIEN2k code. In sgroup output of this calculation, it is given that ?unique axis is C and cell choice 2? The manual also recommends a CXZ monoclinic only, Table 4.4 on p.39. But however, on p.76 of the manual it was recommended to read README in SRC_sgroup, where it says that --- for monoclinic lattice only unique axis ?c? and cell! choice 1 are implemented. On the 2nd page it says that output is restricted to A centered in monoclinic. My two doubts here are, Q1. In standard crystallography book, the nomenclature is; when the unique axis is C, the lattice can be A or B centered, which is called 1st setting. When the unique axis is b the lattice can be A or C centered, which is called 2nd setting. So I am not clear what is meant by cell choice 1 in README, does it mean the 1st setting ? and if so, Q2. Whether the smooth running of my calculation, in which the system is B centered (and not A centred) and sgroup output says ? unique axis is c and cell choice is 2? (and not the cell choice 1) is in error as I am getting its energy correctly, i.e. close to the bcc system where the gamma angle is 90 and not 89.88. I would be very thankful and appreciate very much if anyone could please clarify me about these nomenclatures and related two questions. Thanks, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101030/86305e10/attachment.htm
[Wien] Two questions on Monoclinic lattice
Dear Prof. Blaha and all Wien users, I am trying to do calculations in which, I need to calculate the energy of a body centered monoclinic system in which the non 90 degree angle between a and b is 89.88 (a=b=c), but since there is no body centered bravais lattice, I convert it to base centered monoclinic system by taking ?a? as the length of 110 vector and ?b? and ?c? as that of the original system, accordingly the angle between the a and b vectors i.e. gamma is now half of the 89.88 i.e. 44.94. Also centered atom is between ?a ?and ?c? vectors i.e a CXZ monoclinic with gamma other than 90. I am thus able to run this system with latest WIEN2k code. In sgroup output of this calculation, it is given that ?unique axis is C and cell choice 2? The manual also recommends a CXZ monoclinic only, Table 4.4 on p.39. But however, on p.76 of the manual it was recommended to read README in SRC_sgroup, where it says that --- for monoclinic lattice only unique axis ?c? and cell! choice 1 are implemented. On the 2nd page it says that output is restricted to A centered in monoclinic. My two doubts here are, Q1. In standard crystallography book, the nomenclature is; when the unique axis is C, the lattice can be A or B centered, which is called 1st setting. When the unique axis is b the lattice can be A or C centered, which is called 2nd setting. So I am not clear what is meant by cell choice 1 in README, does it mean the 1st setting ? and if so, Q2. Whether the smooth running of my calculation, in which the system is B centered (and not A centred) and sgroup output says ? unique axis is c and cell choice is 2? (and not the cell choice 1) is in error as I am getting its energy correctly, i.e. close to the bcc system where the gamma angle is 90 and not 89.88. I would be very thankful and appreciate very much if anyone could please clarify me about these nomenclatures and related two questions. Thanks, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101030/ad7f7274/attachment.htm
[Wien] Utility in WIEN2K for polynomial fitting
Dear Wien users, I was wondering if there is a utility program for polynomial fitting of a X Y data set in WIEN2K, (though off course the required fitting can be done using any graphic packages on the desktop).I tried to use Curve_lapw but somehow didnt understand how it is operating. It asks for the first column to fit etc etc which is not very clear, I have been able to use eplot_lapw though very nicely for eos fitting using M or B-M EOS. Looking forward to your responses. Thanks Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101030/c422002c/attachment.htm
