Re: [Wien] Issue with wien2k + xcrysden
Hi Gavin Thank you for your response. However this does not seem to be helping me. I can see that the path is set. The variables are set as follows: TCL_LIBRARY=/home/krishnaveni/Downloads/xcrysden-1.5.60-bin-semishared/external/lib/tcl8.5 XCRYSDEN_TOPDIR=/home/krishnaveni/Downloads/xcrysden-1.5.60-bin-semishared XCRYSDEN_SCRATCH=/tmp I am able to open xcrysden from the terminal (wherever I am - any directory) by just typing xcrysden. So I assume the path and links are set appropriately that it opens clearly. However, it is not showing in wien. Please advice. Regards On Fri, Feb 6, 2015 at 11:34 PM, Gavin Abo gs...@crimson.ua.edu wrote: Did you set XCRYSDEN_TOPDIR and included it in the PATH in .bashrc [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg11246.html ]? To help set the variables automatically, you can run the xcConfigure.sh of XCrySDen (in the scripts folder for version 1.5.60). However, it only creates the XCrySDen block in .bashrc the first time that you run it. So if the location and/or version of XCrySDen on the system changes, you have to delete the XCrySDen block so that running xcConfigure.sh again will recreate the block. Or you could also manually create and edit by hand the XCRYSDEN_TOPDIR and PATH variables, if you prefer to do it that way (without using xcConfigure.sh). On 2/6/2015 10:12 AM, Murugan Sundareswari wrote: Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web - did not help 3 Tried restarting the system and used as local system - did not help 4 Re ran the siteconfig and Recompiled wien2k - did not help What versions do we have Xcrysden 1.5.6 Wien2K Ver 13 Please advice. Regards Sundareswari ___ 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] Boltztrap -so running indefinitely
Thanks Gavin for the suggestion. I tried to run BoltzTraP for Bi2Te3 (provided in tests folder of BoltzTrap). The same issue as explained earlier happened. So I am attaching the details in some files. BoltzTraP.def says: 5,'Bi2Te3.intrans', 'old','formatted',0 6,'Bi2Te3.outputtrans', 'unknown','formatted',0 20,'Bi2Te3.struct', 'old','formatted',0 10,'Bi2Te3.energyso', 'old','formatted',0 -1,'Bi2Te3', 'old','formatted',0 Bi2Te3.outputtrans just has one line: Bi2Te3 Nothing more Please advice. On Sat, Feb 7, 2015 at 12:24 AM, Gavin Abo gs...@crimson.ua.edu wrote: Probably, there is not enough information given to help. If you provide the contents of the case.outputtrans, then maybe someone can help as it might give us clues like tell us what inputs are being used and in which step in the calculation that it might be stuck. On 2/6/2015 10:18 AM, Murugan Sundareswari wrote: Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans file is created. There are values in the file 2. Even after an hour or two BoltzTrap -so does not end its execution 3. We either stop execution or close the terminal. Could some one help me understand the issue? Am I missing something? Regards Sundareswari ___ 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] mBJ + SOC :: spin-orbit splitting reduction
Dear Martin Gmitra,
Some time ago, we had some comments about this issue in the mailing
list. Please, take a look at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html
. Nevertheless, your specific questions should be answered by more
experienced users/developers.
All the best,
Luis
2015-02-05 18:46 GMT-02:00 Martin Gmitra martin.gmi...@gmail.com:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] Structural relaxation
Dear Subhasis, In order to save every 3rd calculation during structural relaxation please use switch -s with 3 (see page 74 of the Section 5.3 of the User's Guide): min -s 3 -j 'runsp_lapw -I -fc 1.0 -i 100' Best regards, Yevgen. ___ Subhasis Samanta Thu, 25 Dec 2014 00:41:42 -0800 Dear friends, I am a new wien2k user. I did structural relaxation (atomic position) calculation using the command as min -j 'runsp_lapw -I -fc 1.0 -i 100' There was no error in my calculation. But it does not save the new case.struct files under case_1/2/3/ ..Could you tell how to save all the new case.struct files and the final relaxed structure files best wishes Subhasis ___ 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] mBJ + SOC :: spin-orbit splitting reduction
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
___
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
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--
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
___
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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[Wien] Issue with wien2k + xcrysden
Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web - did not help 3 Tried restarting the system and used as local system - did not help 4 Re ran the siteconfig and Recompiled wien2k - did not help What versions do we have Xcrysden 1.5.6 Wien2K Ver 13 Please advice. Regards Sundareswari ___ 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] mBJ + SOC :: spin-orbit splitting reduction
Did you mean?
TOT EX_LDA EC_PBE VX_MBJ VC_PBE
What does it mean if one takes ?
TOT EX_PBE EC_PBE VX_MBJ VC_PBE
Thanks,
Martin
On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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--
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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[Wien] Boltztrap -so running indefinitely
Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans file is created. There are values in the file 2. Even after an hour or two BoltzTrap -so does not end its execution 3. We either stop execution or close the terminal. Could some one help me understand the issue? Am I missing something? Regards Sundareswari ___ 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] optimization procedure - questions
Dear Prof. Blaha and Prof. Marks, Thank you very much for your suggestions, I will try them and will let you know of the progress. Sincerely yours, Yevgen. ___ 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] mBj error
In the WIEN2k directory SRC_lapw0, there should be a file called lapw0.F. You have to open the file in a text editor. Then, you need to find line 1831, which should have on that line: READ(11,'(1X,,I10)') NKKSP You need to replace (1X,,I10) with (9X,I10) in that line so that you have: READ(11,'(9X,I10)') NKKSP Finally, you need to use siteconfig to recompile. However, that is not expected to be the best solution. The better solution should be to update to the latest WIEN2k version (currently, 14.2), which already contains a fix to this problem and others. On 2/5/2015 10:47 PM, bayarr temuujin wrote: Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,,I10) ^ stop error I searched mailing list for similar problems and Mr. Peter Blaha mentioned to replace it by (9X,I10) but i do not understand how to replace it. Can someone explain it to me? Best regards, Temuujin Bayaraa Researcher Institute of Physics and Technology, Mongolian Academy of Sciences ___ 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] lapw1.error
Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the value of c.Thank you very much for your cooperation.With best regardsMohammed ___ 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] Issue with wien2k + xcrysden
Did you set XCRYSDEN_TOPDIR and included it in the PATH in .bashrc [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11246.html ]? To help set the variables automatically, you can run the xcConfigure.sh of XCrySDen (in the scripts folder for version 1.5.60). However, it only creates the XCrySDen block in .bashrc the first time that you run it. So if the location and/or version of XCrySDen on the system changes, you have to delete the XCrySDen block so that running xcConfigure.sh again will recreate the block. Or you could also manually create and edit by hand the XCRYSDEN_TOPDIR and PATH variables, if you prefer to do it that way (without using xcConfigure.sh). On 2/6/2015 10:12 AM, Murugan Sundareswari wrote: Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web - did not help 3 Tried restarting the system and used as local system - did not help 4 Re ran the siteconfig and Recompiled wien2k - did not help What versions do we have Xcrysden 1.5.6 Wien2K Ver 13 Please advice. Regards Sundareswari ___ 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] mBJ + SOC :: spin-orbit splitting reduction
Look into the UG (lapw0).
One can now not only specify a shortcut for a particular functional
(VXC_MBJ), but also Ex, Ec, Vx and Vc individually.
You can specify whatever you want for Ex and Ec, but Vx and Vc are the
important parts.
I'm abroad and cannot check the exact syntax given in the UG.
Am 06.02.2015 um 17:25 schrieb Martin Gmitra:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
choosing EX_LDA or EX_PBE won't affect the band structure, but only
the total energy.
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Did you mean?
TOT EX_LDA EC_PBE VX_MBJ VC_PBE
What does it mean if one takes ?
TOT EX_PBE EC_PBE VX_MBJ VC_PBE
Thanks,
Martin
On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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--
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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