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 https://github.com/rubel75/fold2Bloch/tree/master/Utils I hope it will work for you. Thank you Oleg On Wed, Jan 20, 2016 at 8:29 AM, Yongbeom Cho wrote: > 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) > > > > Even though there is no problem to see energy band gap, I can't get the > reasonable effective mass in my case. > > The band width ratio is quite weird. the ratio of the distance from gamma > to X and the distance from gamma to L is not accurate. > > > > I used 2x2x3 structure and 3x3x2 structure. > > How can I plot 2x2x3 and 3x3x2 with the same ratio of 1x1x1 band structure > with fold2Bloch and matlab? > > Does fold2Bloch include the solution for this case? > > > > > > > > Best regards, > > Yongbeom Cho. > > ___ > 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
Re: [Wien] (no subject)
If the error is really caused by gfortran and not by an "user-error",
you can fix it by:
cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by "write(21".
Then recompile:
make and
cp mixer ..
Peter Blaha
On 01/21/2016 12:49 PM, said chibani wrote:
So thank you but I don't understand this solution give me simple ou easy
solution if you have another compiler like ifort please pass to me
because I have just gfortran it does not work
2016-01-21 7:42 GMT+01:00 Gavin Abo mailto:gs...@crimson.ua.edu>>:
I don't have a code fix.
However, my understanding from the information at the following
links is that gfortan was updated to follow the Fortran standard for
the EOF (end of file) marker starting with versions greater than
about 4.5, such that the WIEN2k code has to be adjusted so that it
does not generate that error message (which indicates that it caught
an invalid EOF operation):
[1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
[2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
[3]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
It looks like the recommended solution given in the discussions at
those links was to use a backspace statement in the code. Whereas,
the less recommended solutions being to use a different compiler
like ifort [1] or possibly trying the compiler setting -std=legacy.
Code comments in gfortran.texi:
Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
EOF file marker in order to find the end of a file. GNU Fortran normally
rejects these codes with a run-time error message and suggests the user
consider @code{BACKSPACE} or @code{REWIND} to properly position
the file before the EOF marker. As an extension, the run-time error may
be disabled using -std=legacy. [
https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575
]
So a backspace statement before the write on line 1015 in
SRC_mixer/mixer.F (of WIEN2k 14.2)
BACKSPACE(2)
write(22,*)':WARNING: K-list has changed'
or perhaps somewhere before/after one or both of the read statements
(line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix
the problem.
On 1/20/2016 7:32 AM, said chibani wrote:
thank you for the solution but there is another problem
when he optimize I lanch this point -10 -5 0 5 10 in
example Tic
S.vns -> ./S_vol_-10.0_default.vns
S.vnsup -> ./S_vol_-10.0_default.vnsup
S.vnsdn -> ./S_vol_-10.0_default.vnsdn
S.r2v -> ./S_vol_-10.0_default.r2v
S.r2vdn -> ./S_vol_-10.0_default.r2vdn
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,
vns*, scf, struct and input files saved under ./S_vol_-10.0_default
running dstart in single mode
STOP DSTART ENDS
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
clmextrapol_lapw has generated a new S.clmsum
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed
after EOF marker, possibly use REWIND or BACKSPACE
> stop error
ERROR status in S_vol__-5.0
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--
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
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[Wien] Fwd: SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement
Dear WIEN2k users, please find below an annoucement for the SPSSM 2016 conference in Nantes in July. Best regards Florent Message transféré Sujet : SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement Date : Tue, 12 Jan 2016 17:10:08 + De :SPSSM 2016 Répondre à :SPSSM 2016 Pour : florent.bouc...@cnrs-imn.fr The 6th International Symposium on Structure Property Relationships in Solid State Materials (SPSSM-2016) July 1st-6th 2016, Nantes, France Second announcement Nantes, January 12th, 2016 Dear colleagues, We are delighted to announce the forthcoming "Sixth International Symposium on Structure-Property Relationships in Solid State Materials (SPSSM-2016)" and invite you to apply to an oral presentation or a poster. This symposium will be held in Nantes (France) from Friday, July 1st to Wednesday, July 6th, 2016. All the information regarding this interdisciplinary conference can be found at the conference website: http://spssm2016.sciencesconf.org/ This is the sixth of the biennial symposium series (Bordeaux in 2006, Nantes in 2008, Stuttgart in 2010, Bordeaux in 2012 and Qingdao in 2014), which aims at gathering junior and senior scientists from all continents. The goal of the symposium is to highlight the relationships between specific physical properties of the materials and their structure and/or chemical composition as well as how these properties may be modified by varying the nature of the chemical bonds, the strength of the electron-electron interaction, the concentration of dopants and defects, etc. The meeting will be devoted mainly to structure-property relationships in magnetic, optical, electronic, and photocatalytic materials. Within the scope of this symposium, the planned sessions of the meeting include functional materials, photovoltaic and photocatalysis, defects, quantum materials and computational/theoretical analyses. This symposium is structured to provide opportunities for experimental and theoretical solid state chemists, physicists and materials scientists to share their knowledge and expertise. A tour is planned on Sunday, July 3rd to visit the nearby seacoast with stops at la Baule, Le Croisic and Guérande, which will provide a relaxed atmosphere for sightseeing and discussion. Best regards, On behalf of the Organizing Committee, Dr. S. Jobic Organizing Committee Pr. Shuiquan Deng, FJIRSM, Fujian, China Pr. Baibiao Huang, Shandong University, Jinan, China Pr. Jürgen Köhler, MPI, Stuttgart, Germany Dr. Antoine Villesuzanne, ICMCB, Bordeaux, France Pr. Myung-Hwan Whangbo, NCSU, Raleigh, US Local Committee Richard Baschera Dr. Florent Boucher Dr. Laurent Cario Dr. Romain Gautier Josselin Gesrel Important dates: October 1st, 2015: Announcement, pre-registration January 31st, 2016: Registration and abstract submission March 1st, 2016: End of early registration May 1st, 2016:Abstract submission deadline May 15th, 2016:Notification of abstract acceptance May 31st, 2016:Final program List of confirmed invited speakers Sylviana Botti, University of Jena, Germany José Coutinho, University of Aveiro, Portugal Richard Dronskowski, RWTH Aachen University, Germany Jacky Even, INSA-Rennes, France Claudia Felser, MPI Dresden, Germany Amparo Fuertes, Institut de Ciència de Materials de Barcelona, Spain Gregory Geneste, CEA, DAM, France Xavier Gonze, Université Catholique de Louvain, Belgium Julie Grollier, Thales CNRS, France Mike Hayward, University of Oxford, UK Khang Hoang, North Dakota state University, US Philip Lightfoot, University of St Andrews, UK Bettina Lotsch, MPI Stuttgart, Germany Xavier Marie, INSA-Toulouse, France Fabrice Odobel, Université de Nantes, France Oliver Oeckler, Universität Leipzig, Germany Silvia Picozzi, Consiglio Nazionale delle Ricerche, Italy Hidenori Takagi, MPI Stuttgart, Germany Roser Valenti, Goethe Universität, Germany Ana Vedda, Università degli Studi di Milano, Italy Antoine Villesuzanne, ICMCB, France Peng Wang, Argonne National Laboratories, US Kesong Yang, University of California, US Please, see http://spssm2016.sciencesconf.org/ == smime.p7s Description: Signature cryptographique S/MIME ___ 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)
What almost certainly happened is that there was an earlier error, before the mixer. Do "cat *.error" to find out what failed. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jan 20, 2016 08:32, "said chibani" wrote: > thank you for the solution but there is another problem > when he optimize I lanch this point -10 -5 0 5 10 in example Tic > S.vns -> ./S_vol_-10.0_default.vns >S.vnsup -> ./S_vol_-10.0_default.vnsup >S.vnsdn -> ./S_vol_-10.0_default.vnsdn >S.r2v -> ./S_vol_-10.0_default.r2v >S.r2vdn -> ./S_vol_-10.0_default.r2vdn > > broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf, > struct and input files saved under ./S_vol_-10.0_default > > running dstart in single mode > STOP DSTART ENDS > 3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w > 0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w > clmextrapol_lapw has generated a new S.clmsum > hup: Command not found. > STOP LAPW0 END > STOP LAPW1 END > STOP LAPW2 END > STOP CORE END > At line 1015 of file mixer.F (unit = 22, file = 'S.scf') > Fortran runtime error: Sequential READ or WRITE not allowed after EOF > marker, possibly use REWIND or BACKSPACE > > > stop error > ERROR status in S_vol__-5.0 > > > 2016-01-20 2:00 GMT+01:00 Gavin Abo : > >> The WIEN2k program needs the case directory and files in it (like >> case.struct) to have the same name [ >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ]. >> >> In your post, it looks like you have the following. >> >> case directory: WIEN2k >> file: GaAs.struct >> >> However, it needs to be: >> >> case directory: GaAs >> file: GaAs.struct >> >> You also have to be careful, because Linux is case sensitive [ >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05727.html >> ]. >> >> On 1/19/2016 6:48 AM, said chibani wrote: >> >> Dear WIEN2K users I'm new in wien2k, when I tried the the example of >> GaAS, but it doesn't work >> >> :~/WIEN2k$ ./GaAs.struct >> bash: ./GaAs.struct: Permission denied >> said@said-S:~/WIEN2k$ x nn >> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax >> (about 1.d-5, 20)] >> 2 >> At line 123 of file nn.f (unit = 20, file = 'WIEN2k.struct') >> Fortran runtime error: End of file >> 0.0u 0.0s 0:01.89 0.0% 0+0k 0+0io 0pf+0w >> error: command /home/said/Documents/nn nn.def failed >> I could not solve this problem give me a solution at this problem >> >> 2015-12-23 12:08 GMT+01:00 said chibani : >> >>> - I am running wien2k version 14.2 on a system of type ubunto 12-04 >>> LTS >>> >>> I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04 >>> >>> I tried the TiC calculation, but it doesn't work. >>> When I click the "x dstart" on the page of "initialize calculation" >>> this is displayed. >>> error: command /home/said/WIEN2k/dstart dstart.def failed >>> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0", >>> and there is >>> System Error >>> Can't read file //home/said/WIEN2k/TiC/TiC.outputd >>> I could not solve this problem by myself. Please help me >>> >> >> ___ >> 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
Re: [Wien] (no subject)
So thank you but I don't understand this solution give me simple ou easy
solution if you have another compiler like ifort please pass to me because
I have just gfortran it does not work
2016-01-21 7:42 GMT+01:00 Gavin Abo :
> I don't have a code fix.
>
> However, my understanding from the information at the following links is
> that gfortan was updated to follow the Fortran standard for the EOF (end of
> file) marker starting with versions greater than about 4.5, such that the
> WIEN2k code has to be adjusted so that it does not generate that error
> message (which indicates that it caught an invalid EOF operation):
>
> [1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
> [2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
> [3]
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
>
> It looks like the recommended solution given in the discussions at those
> links was to use a backspace statement in the code. Whereas, the less
> recommended solutions being to use a different compiler like ifort [1] or
> possibly trying the compiler setting -std=legacy.
>
> Code comments in gfortran.texi:
>
> Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
> EOF file marker in order to find the end of a file. GNU Fortran normally
> rejects these codes with a run-time error message and suggests the user
> consider @code{BACKSPACE} or @code{REWIND} to properly position
> the file before the EOF marker. As an extension, the run-time error may
> be disabled using -std=legacy. [
> https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575
> ]
>
> So a backspace statement before the write on line 1015 in
> SRC_mixer/mixer.F (of WIEN2k 14.2)
>
> BACKSPACE(2)
> write(22,*)':WARNING: K-list has changed'
>
> or perhaps somewhere before/after one or both of the read statements (line
> 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix the problem.
>
> On 1/20/2016 7:32 AM, said chibani wrote:
>
>> thank you for the solution but there is another problem
>> when he optimize I lanch this point -10 -5 0 5 10 in example Tic
>> S.vns -> ./S_vol_-10.0_default.vns
>>S.vnsup -> ./S_vol_-10.0_default.vnsup
>>S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>>S.r2v -> ./S_vol_-10.0_default.r2v
>>S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>>
>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
>> scf, struct and input files saved under ./S_vol_-10.0_default
>>
>> running dstart in single mode
>> STOP DSTART ENDS
>> 3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
>> 0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
>> clmextrapol_lapw has generated a new S.clmsum
>> hup: Command not found.
>> STOP LAPW0 END
>> STOP LAPW1 END
>> STOP LAPW2 END
>> STOP CORE END
>> At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>> marker, possibly use REWIND or BACKSPACE
>>
>> > stop error
>> ERROR status in S_vol__-5.0
>>
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> Wien mailing list
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> 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
>
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Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation
In addition to what Fabien was saying: If you are using 14.2 there was a fix for the off-diagonal matrix-elements and when doing LDA+U AND spin-orbit, one should probably change runsp -orb -so to runsp -orb -so -orbdu This is a suggestion from Jan Kunes, personally I have no experience with it, but it may be of importance for certain cases. Regards On 01/21/2016 11:04 AM, t...@theochem.tuwien.ac.at wrote: With solids containing open d-shell, it is usually possible to stabilize several solutions corresponding to different occupations of the d-orbitals. Which solution one finds, may depends on the electron density used at the beginning of the SCF procedure. A good criteria is to choose the solution that has the most negative total energy (:ENE in case.scf). F. Tran On Thu, 21 Jan 2016, Bin Shao wrote: Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao ___ 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
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 wrote: > >> 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 >> what the tau might be, which is >> >> tau = rho_experimental/(rho/tau)_calculated >> >> >> On 1/21/2016 1:10 AM, sikander Azam wrote: >> >> 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 >> 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
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 > equation given in the "How can I calculate the conductivity" in the "1.3 > Frequently Asked Question" section of the BoltzTraP UserGuide to estimate > what the tau might be, which is > > tau = rho_experimental/(rho/tau)_calculated > > > On 1/21/2016 1:10 AM, sikander Azam wrote: > > 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 > 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
Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation
With solids containing open d-shell, it is usually possible to stabilize several solutions corresponding to different occupations of the d-orbitals. Which solution one finds, may depends on the electron density used at the beginning of the SCF procedure. A good criteria is to choose the solution that has the most negative total energy (:ENE in case.scf). F. Tran On Thu, 21 Jan 2016, Bin Shao wrote: Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao ___ 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] 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 these band-dependent relaxation times and total conductivity is the sum. KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Thu, 21 Jan 2016, 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 equation given in the "How can I calculate the conductivity" in the "1.3 Frequently Asked Question" section of the BoltzTraP UserGuide to estimate what the tau might be, which is tau = rho_experimental/(rho/tau)_calculated On 1/21/2016 1:10 AM, sikander Azam wrote: 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 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] 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 what the tau might be, which is tau = rho_experimental/(rho/tau)_calculated On 1/21/2016 1:10 AM, sikander Azam wrote: 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 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] the sequence of doing +U and SOC in a GGA+U+SOC calculation
Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao ___ 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] 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 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
