Re: [Wien] Regarding error message on using xcrysden with wien2k18.2
Dear Krisna, This is not an error. This indicates that Crystal code is not installed in your laptop. And you that has nothing to do with Wien2k plotting. So there is nothing to worry about. Best regards Lokanath On Tue, Aug 7, 2018 at 11:49 AM, Krisna Swaroop Sharma < sharma.krishnaswar...@gmail.com> wrote: > Dear Prof. Blaha, Prof. Abo and Wien users > We have upgraded WIEN2K with 18.2 version on my i5 laptop with 4 cores, > using intel parallel studio for I Fort and icc. After installation of > WIEN2K and XCrysden, it works well, except that it gives an error message > while viewing structure or charge density distribution with XCrysden. The > error message is: ‘Error: File “/usr/local/bin/crystal” does no exist. OK. > Though after clicking on OK, it displays the structure or charge > distribution. > Any suggestion is welcome to know as to why this message comes and how to > fix it. > Sincerely Yours > Dr. K. S. Sharma > Professor of Physics > The IIS Univercity Jaipur (India) > > ___ > 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 > > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610004 Ph no - +91-8675834507 -- Central University of Tamil Nadu is in not responsible for the contents of this email. The sender takes responsibility for the content of this email. This mail is also governed by the relevant disclaimer policies of Central University of Tamil Nadu. <http://cutn.ac.in/disclaimer.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] Orbital polarization correction
Dear Wien2K experts, How to perform calculations for orbital polarization correction which enhances the orbital polarization? Best regards Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610004 Ph no - +91-8675834507 -- Central University of Tamil Nadu is in not responsible for the contents of this email. The sender takes responsibility for the content of this email. This mail is also governed by the relevant disclaimer policies of Central University of Tamil Nadu. <http://cutn.ac.in/disclaimer.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] Spontaneous polarization of PbTiO3
Dear Gavin, Now I have used the same tetragonal structure with centrosymmetric atomic positions. The polarization calculated with the centrosymmetric structure is in an order of e-13. So it didn't modify the results significantly. I am attaching the currently used centrosymmetric, non-centrosymmetric structures. Regards Lokanath On Tue, May 8, 2018 at 2:08 PM, Lokanath Patra <lokan...@students.cutn.ac.in > wrote: > Dear Gavin, > > Now I have used the same tetragonal structure with centrosymmetric atomic > positions. I am attaching the file. The polarization calculated with the > centrosymmetric structure is in an order of e-13. So it didn't modify the > results significantly. I am attaching the currently used centrosymmetric, > non-centrosymmetric structures as well as the screen shots of the results. > > Regards > Lokanath > > On Tue, May 8, 2018 at 9:20 AM, Rubel, Oleg <rub...@mcmaster.ca> wrote: > >> Dear Gavin, >> >> This is a very good point. I certainly agree that the symmetry of the >> cubic structure should be reduced to that of the tetragonal structure. >> >> Thank you >> Oleg >> >> On May 8, 2018, at 04:05, Gavin Abo <gs...@crimson.ua.edu> wrote: >> >> In the BaTiO3 tutorial, lambda1.struct and lambda0.struct both have >> spacegroup 99_P4mm and 8 symmetry operations [ >> https://github.com/spichardo/BerryPI/wiki/Tutorial-1:-Sponta >> neous-Polarization-in-BaTiO3 ]. >> >> I see a sentence in the tutorial: >> >> *The symmetry operations are identical (!) to the lambda1 case, in spite >> of a higher symmetry of the lambda0 structure.* >> >> Perhaps that is the sentence that another user got that the symmetry >> might need to remain the same [ https://www.mail-archive.com/w >> i...@zeus.theochem.tuwien.ac.at/msg16112.html ]. >> >> The tet1.struct has spacegroup 99_P4mm, while cubic.struct has spacegroup >> 221_Pm3m. >> >> According to the tutorial: >> >> *8. Spontaneous polarization is obtained by taking a difference in >> polarization between P(lambda1) and P(lambda0)* -> Difference between >> tet1 and cubic for the PbTiO3 case? >> >> For PbTiO3, is it okay that there are "8 NUMBER OF SYMMETRY OPERATIONS" >> in cubic.struct and "48 NUMBER OF SYMMETRY OPERATIONS" in tet1.struct for >> the spontaneous polarization calculation? >> On 5/7/2018 4:36 AM, Lokanath Patra wrote: >> >> Dear Oleg, >> >> I am attaching the structure files which I have used for the calculation. >> I have used similar procedure as given for BaTiO3 tutorial (same parameters >> for initialising and same k-point mesh for Berrypi. The calculated >> polarisation for cubic phase is very low. So so spontaneous polarisation is >> still very low as given in my previous mail. I am unable to trace my >> mistakes. >> >> Best regards >> Lokanath >> >> On Wed, May 2, 2018 at 7:25 PM, Oleg Rubel <rub...@mcmaster.ca> wrote: >> >>> Dear Lokanath, >>> >>> PbTiO3 was one of compounds used in the test of BerryPI (see Table 3 in >>> http://olegrubel.mcmaster.ca/publications/2013/Ahmed_CPC_184_2013.pdf). >>> I think you should also compute polarization in the cubic structure of >>> PbTiO3 even though they are deemed to have no polarization. If this does >>> not help, I would suggest looking into the structure more carefully, >>> tetragonal distortion, compare with experiment, etc. >>> >>> >>> I hope it will help >>> Oleg >>> >>> -- >>> Oleg Rubel (PhD, PEng) >>> Department of Materials Science and Engineering >>> McMaster University >>> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada >>> <https://maps.google.com/?q=359,+1280+Main+Street+West,+Hamilton,+Ontario+L8S+4L8,+Canada=gmail=g> >>> Email: rub...@mcmaster.ca >>> Tel: +1-905-525-9140, ext. 24094 >>> Web: http://olegrubel.mcmaster.ca >>> >>> On 2018-May-02 08:38, Lokanath Patra wrote: >>> >>>> Dear all, >>>> >>>> I am using Berry phase tutorial to calculate the polarization of >>>> PbTiO3. I have followed the BaTiO3 tutorial. I have two structures, one is >>>> tetragonal (non-centrosymmetric) and the second one is cubic >>>> (centrosymmetric). I have calculated the (spontaneous) polarization >>>> as 1.189769e-01 C/m2 (as the cubic system doesn't posses any polarization) >>>> which is very low as th
Re: [Wien] Spontaneous polarization of PbTiO3
Dear Oleg, I am attaching the structure files which I have used for the calculation. I have used similar procedure as given for BaTiO3 tutorial (same parameters for initialising and same k-point mesh for Berrypi. The calculated polarisation for cubic phase is very low. So so spontaneous polarisation is still very low as given in my previous mail. I am unable to trace my mistakes. Best regards Lokanath On Wed, May 2, 2018 at 7:25 PM, Oleg Rubel <rub...@mcmaster.ca> wrote: > Dear Lokanath, > > PbTiO3 was one of compounds used in the test of BerryPI (see Table 3 in > http://olegrubel.mcmaster.ca/publications/2013/Ahmed_CPC_184_2013.pdf). I > think you should also compute polarization in the cubic structure of PbTiO3 > even though they are deemed to have no polarization. If this does not help, > I would suggest looking into the structure more carefully, tetragonal > distortion, compare with experiment, etc. > > > I hope it will help > Oleg > > -- > Oleg Rubel (PhD, PEng) > Department of Materials Science and Engineering > McMaster University > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > <https://maps.google.com/?q=359,+1280+Main+Street+West,+Hamilton,+Ontario+L8S+4L8,+Canada=gmail=g> > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > On 2018-May-02 08:38, Lokanath Patra wrote: > >> Dear all, >> >> I am using Berry phase tutorial to calculate the polarization of PbTiO3. >> I have followed the BaTiO3 tutorial. I have two structures, one is >> tetragonal (non-centrosymmetric) and the second one is cubic >> (centrosymmetric). I have calculated the (spontaneous) polarization >> as 1.189769e-01 C/m2 (as the cubic system doesn't posses any polarization) >> which is very low as the reported values are around 80 to 100 µC/cm2. >> Please help me. >> >> Regards >> Lokanath >> >> -- >> Lokanath Patra >> Ph.D Scholar >> Dept. of Physics >> School of Applied and Basic Sciences >> Central University of Tamil Nadu >> Thiruvarur >> Tamil Nadu - 610004 >> Ph no - +91-8675834507 >> >> >> >> Central University of Tamil Nadu is in not responsible for the contents >> of this email. The sender takes responsibility for the content of this >> email. /This mail is also governed by the relevant disclaimer policies >> of Central University of Tamil Nadu. >> <http://cutn.ac.in/disclaimer.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/wi >> e...@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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610004 Ph no - +91-8675834507 -- Central University of Tamil Nadu is in not responsible for the contents of this email. The sender takes responsibility for the content of this email. This mail is also governed by the relevant disclaimer policies of Central University of Tamil Nadu. <http://cutn.ac.in/disclaimer.php> tet1.struct Description: Binary data cubic.struct 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
[Wien] Spontaneous polarization of PbTiO3
Dear all, I am using Berry phase tutorial to calculate the polarization of PbTiO3. I have followed the BaTiO3 tutorial. I have two structures, one is tetragonal (non-centrosymmetric) and the second one is cubic (centrosymmetric). I have calculated the (spontaneous) polarization as 1.189769e-01 C/m2 (as the cubic system doesn't posses any polarization) which is very low as the reported values are around 80 to 100 µC/cm2. Please help me. Regards Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610004 Ph no - +91-8675834507 -- Central University of Tamil Nadu is in not responsible for the contents of this email. The sender takes responsibility for the content of this email. This mail is also governed by the relevant disclaimer policies of Central University of Tamil Nadu. <http://cutn.ac.in/disclaimer.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] BerryPi
Dear Dr. Bhamu In this tutorial video for optical properties with so coupling, they are using x kgen with so symmetry. So I think we should use -so tag. https://www.youtube.com/watch?v=lDW7cy1oZR4=147s Check page no 135 of the UG to know about changing tetra. Regards Lokanath <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Thu, Oct 19, 2017 at 6:53 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Lokanath, > > Happy Diwali! > > Hope you are enjoying your research at CU, TU. > > I am having same structure what you have in recent past. > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html > > I have three queries and looking forward your favor. > > *My first query:* > > I am not getting the reply submitted by Jaroslav Hamrle > <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Jaroslav+Hamrle%22> > : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html > > 2b) when you want mesh for optical calculations to be finer, do: > x kgen -so (to generate finer mesh) > in third line in case.in2, *change value of TETRA to be 101* > >> what does he mean by changing the value of TETRA? > > > *Second:* > > I have PbCrO3 system with spin polarised and spin-orbit coupling. > I am running the case with 8 8 6 (total 35) k-points. > > > *Third:* > > my next question is: what is mean by -s in your run script > > runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1 > > > Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient? > > > > Regards > Bhamu > > > > > Dr. K. C. Bhamu > National Postdoctoral Fellow, > Physical and Materials Chemistry Division > Mob. No. +91-9975238952 <+91%2099752%2038952> > > On Fri, Jan 29, 2016 at 4:29 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > >> What you need it to shift both position i.e. 0.5 to 0.501 and >> 0. to 0.0010. >> >> Problem will be solved. >> >> regards >> >> >> >> >> >> >> >> >> >> *Dr. K. C. Bhamu(UGC-Dr. >> D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 >> 206IndiaMob. No. +91-9782911977 <+91%2097829%2011977>* >> >> On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra < >> lokanath.patra...@gmail.com> wrote: >> >>> Dear Fecher and Bhamu, >>> I also think that the error is due to the symmetry after changing the >>> struct file. But the tutorial says ''Do not rerun the init_lapw as it may >>> realize a higher symmetry. The intention is to keep symmetry unchanged >>> between subsequent runs''. Just check the 3rd and 4 points of the link. >>> https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-or >>> thogonal-lattice-vectors >>> >>> Thanks. >>> >>> >>> On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> >>> wrote: >>> >>>> Hello Lokanath >>>> I did a mistake in my previous mail regarding rmt issue. >>>> Your RMT is ok (I did a mistack in compilation). >>>> >>>> your *x nn* gives error so definitely something is wrong with struct >>>> file. >>>> >>>> >>>> *Experts may help you.* >>>> regards >>>> Bhamu >>>> >>>> >>>> >>>> >>>> >>>> On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra < >>>> lokanath.patra...@gmail.com> wrote: >>>> >>>>> Dear Dr Bhamu, >>>>> Actually I have already searched for that. But as I am changing the >>>>> position of an atom, I guess the symmetry breaks and the error comes. With >>>>> the struct file with unchanged atomic position, it runs fine. >>>>> >>>>> Dear Oleg Rubel, >>>>> >>>>> Here I am attaching the two struct files used in “initial” calculation >>>>> and after the displacement is introduced. >>>>> >>>>> Thanks. >>>>> >>>>> On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <oru...@lakeheadu.ca> >>>>> wrote: >>>>> >>>>>
Re: [Wien] Problem with Wien2k 17 installation
Dear Gavin,
Thanks for your reply. A restart solved my problem.
Regards
Lokanath
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On Fri, Oct 13, 2017 at 5:56 AM, Gavin Abo <gs...@crimson.ua.edu> wrote:
> Enter in the terminal:
>
> echo $WIENROOT
>
> Does it return
>
> /cluster/home/lokanath/lib/w215
>
> or
>
> /cluster/home/lokanath/lib/w217
>
> Also:
>
> echo $PATH
>
> Does it contain:
>
> /cluster/home/lokanath/lib/w215:/cluster/home/lokanath/lib/w217
>
> when it should contain only the:
>
> /cluster/home/lokanath/lib/w217
>
> The "source ~/.bashrc" likely can add the w217 line to the PATH, but it
> might not be able to remove w215 from the PATH. To remove the w215, you
> have to close and open a new terminal or restart the computer so that the
> previous environmental variables are wiped and then the new .bashrc is
> loaded.
>
>
> On 10/12/2017 6:13 AM, lokanath patra wrote:
>
> Dear Fhokul,
>
> Thanks for your reply.
>
> This is the Wien2k part of the .bashrc file.
>
> # added by WIEN2k: BEGIN
> #
> alias lsi="ls -aslp *.in*"
> alias lso="ls -aslp *.output*"
> alias lsd="ls -aslp *.def"
> alias lsc="ls -aslp *.clm*"
> alias lss="ls -aslp *.scf* */*.scf"
> alias lse="ls -aslp *.error"
> alias LS="ls -aslp | grep /"
> alias pslapw="ps -ef |grep "lapw""
> alias cdw="cd /usit/abel/u1/lokanath/WIEN2k"
> export OMP_NUM_THREADS=1
> #export LD_LIBRARY_PATH=.
> export EDITOR="vi"
> export SCRATCH=./
> export WIENROOT=/cluster/home/lokanath/lib/w217
> export W2WEB_CASE_BASEDIR=/usit/abel/u1/lokanath/WIEN2k
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> export PDFREADER=acroread
> export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/
> script-elastic:$PATH:.
> export OCTAVE_EXEC_PATH=${PATH}::
> export OCTAVE_PATH=${STRUCTEDIT_PATH}::
>
> export PATH=$PATH:$WIENROOT:.
> ulimit -s unlimited
> alias octave="octave -p $OCTAVE_PATH"
> #
> # added by WIEN2k: END
>
> After that I did source .bashrc
>
> Still I am getting the old version in case.scf file.
>
> Regards,
> Lokanath
>
>
> On Thu, Oct 12, 2017 at 5:14 PM, Md. Fhokrul Islam <fis...@hotmail.com>
> wrote:
>
>> Looks like you haven't changed $WIENROOT in your .bashrc (or whatever
>> shell you are using).
>>
>> You need to change the $WIENROOT to the path of the new directory where
>> you have installed
>>
>> Wien2k17.1.
>>
>>
>> $WIENROOT = /cluster/home/lokanath/lib/w217
>>
>>
>> Fhokrul
>>
>>
>>
>> --
>> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
>> lokanath patra <lokanath.patra...@gmail.com>
>> *Sent:* Thursday, October 12, 2017 7:27 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Problem with Wien2k 17 installation
>>
>> Dear all,
>>
>> I have installed Wien2k 17. To start with some test calculation, I
>> performed spin polarized calculations with Ni. Everything running fine. But
>> when I checked the case.scf file, it's still showing the old version like
>> following.
>>
>> *:LABEL1: Calculations in /cluster/home/lokanath/WIEN2k/Ni*
>> *:LABEL2: on login-0-1.local at Mon Oct 2 20:22:29 CEST 2017*
>> *:LABEL3: using WIEN2k_14.2 (Release 15/10/2014) in
>> /cluster/home/lokanath/lib/w215*
>> *:LABEL4: using the command: runsp_lapw -so -ec 0.0001 -NI*
>>
>> I have installed Wien2k in /cluster/home/lokanath/lib/w217.
>>
>> What might be the error??
>>
>> Thank you and Regards,
>> Lokanath
>>
>> --
>> Lokanath Patra
>> Ph.D Scholar
>> Dept. of Physics
>> School of Applied and Basic Sciences
>> Central University of Tamil Nadu
>> Thiruvarur
>> Tamil Nadu - 610101
>> Ph no - +91-8675834507
>>
>>
>> <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail>
>> Virus-free.
>> www.avg.com
>> <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail>
>>
>> ___
Re: [Wien] Problem with Wien2k 17 installation
Dear Fhokul,
Thanks for your reply.
This is the Wien2k part of the .bashrc file.
# added by WIEN2k: BEGIN
#
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.output*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.clm*"
alias lss="ls -aslp *.scf* */*.scf"
alias lse="ls -aslp *.error"
alias LS="ls -aslp | grep /"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /usit/abel/u1/lokanath/WIEN2k"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="vi"
export SCRATCH=./
export WIENROOT=/cluster/home/lokanath/lib/w217
export W2WEB_CASE_BASEDIR=/usit/abel/u1/lokanath/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
#
# added by WIEN2k: END
After that I did source .bashrc
Still I am getting the old version in case.scf file.
Regards,
Lokanath
On Thu, Oct 12, 2017 at 5:14 PM, Md. Fhokrul Islam <fis...@hotmail.com>
wrote:
> Looks like you haven't changed $WIENROOT in your .bashrc (or whatever
> shell you are using).
>
> You need to change the $WIENROOT to the path of the new directory where
> you have installed
>
> Wien2k17.1.
>
>
> $WIENROOT = /cluster/home/lokanath/lib/w217
>
>
> Fhokrul
>
>
>
> --
> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
> lokanath patra <lokanath.patra...@gmail.com>
> *Sent:* Thursday, October 12, 2017 7:27 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Problem with Wien2k 17 installation
>
> Dear all,
>
> I have installed Wien2k 17. To start with some test calculation, I
> performed spin polarized calculations with Ni. Everything running fine. But
> when I checked the case.scf file, it's still showing the old version like
> following.
>
> *:LABEL1: Calculations in /cluster/home/lokanath/WIEN2k/Ni*
> *:LABEL2: on login-0-1.local at Mon Oct 2 20:22:29 CEST 2017*
> *:LABEL3: using WIEN2k_14.2 (Release 15/10/2014) in
> /cluster/home/lokanath/lib/w215*
> *:LABEL4: using the command: runsp_lapw -so -ec 0.0001 -NI*
>
> I have installed Wien2k in /cluster/home/lokanath/lib/w217.
>
> What might be the error??
>
> Thank you and Regards,
> Lokanath
>
> --
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101
> Ph no - +91-8675834507
>
>
> <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail>
> Virus-free.
> www.avg.com
> <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail>
> <#m_-787407715523865486_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
> ___
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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
>
>
--
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507
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[Wien] Problem with Wien2k 17 installation
Dear all, I have installed Wien2k 17. To start with some test calculation, I performed spin polarized calculations with Ni. Everything running fine. But when I checked the case.scf file, it's still showing the old version like following. *:LABEL1: Calculations in /cluster/home/lokanath/WIEN2k/Ni* *:LABEL2: on login-0-1.local at Mon Oct 2 20:22:29 CEST 2017* *:LABEL3: using WIEN2k_14.2 (Release 15/10/2014) in /cluster/home/lokanath/lib/w215* *:LABEL4: using the command: runsp_lapw -so -ec 0.0001 -NI* I have installed Wien2k in /cluster/home/lokanath/lib/w217. What might be the error?? Thank you and Regards, Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> ___ 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] Optical properties with SO coupling
Dear Gavin, Thanks for your reply. Let me install the version 17.1 and check. Will inform if any other problem persists. Regards, Lokanath <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Sat, Oct 7, 2017 at 12:18 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > First, WIEN2k 14.1 is expected to essentially give incorrect results for > optical property calculations (because the normalization was not correct). > Thus, the bug reports: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html > > Thus, to use the corrected code, you would have to use WIEN2k 17.1. > However, there seems to still be a slight bug in WIEN2k 17.1 with just a > spin-polarized SO optic calculation as was recently discussed (where the > results are off by a factor of 2): > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html > > Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1 > usersguide on page 102. It states there that this is only used with a > spin-polarized calculation (runsp_lapw) when it says: > > "It should be called for spin-polarized optics calculations ..." > > So, you don't use it with a non-spin polarized calculation (run_lapw). > > The addjoint-updn_lapw is also not used with SO calculations [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html > ]: > > run_lapw -so > runsp_lapw -so > > I suggest that you read the post about how Imag(epsilon) can be plotted > separately, but not the Real(epsilon): > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html > > On 10/6/2017 11:34 PM, lokanath patra wrote: > >> So what I understood is: >> If I want to calculate the total optical properties of the compound, I >> have to run addjoint_updn -lapw then I should proceed with x kram. >> If I want to calculate the spin resolved optical properties, then I have >> to run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn >> -lapw. >> (I am using Wien2k version 14.1) >> >> Correct me if I am wrong. >> >> Regards, >> Lokanath. >> > ___ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] Optical properties with SO coupling
-up > > > > > > 3) When using w2k version 17.1, there is a bug in the function joint > when electronic structure is spin-polarized case with so. In this case, all > optical constant outgoing function joint have half values for w2k ver 17.1 > compared to previous w2k versions. So either use w2k version 16.1 or > smaller, or with w2k version 17.1, simply multiply all optical constants by > factor 2. > > > > Hoping it helps > > Best regards > > > > Jaro > > > > > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > > > > > > > -- > > -- > > Mgr. Jaroslav Hamrle, Ph.D. > > Institute of Physics, room F232 > > Faculty of Mathematics and Physics > > Charles University > > Ke Karlovu 5 > > 121 16 Prague > > Czech Republic > > > > tel: +420-95155 1340 > > email: ham...@karlov.mff.cuni.cz<mailto:ham...@karlov.mff.cuni.cz> > > -- > > > > ___ > > 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 > > > -- > -- > Mgr. Jaroslav Hamrle, Ph.D. > Institute of Physics, room F232 > Faculty of Mathematics and Physics > Charles University > Ke Karlovu 5 > 121 16 Prague > Czech Republic > > tel: +420-95155 1340 > email: ham...@karlov.mff.cuni.cz > -- > > ___ > 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 > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] Optical properties with SO coupling
17.1 > compared to previous w2k versions. So either use w2k version 16.1 or > smaller, or with w2k version 17.1, simply multiply all optical constants by > factor 2. > > Hoping it helps > Best regards > > Jaro > > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > > -- > -- > Mgr. Jaroslav Hamrle, Ph.D. > Institute of Physics, room F232 > Faculty of Mathematics and Physics > Charles University > Ke Karlovu 5 > 121 16 Prague > Czech Republic > > tel: +420-95155 1340 > email: ham...@karlov.mff.cuni.cz > -- > > > ___ > 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 > > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] Optical properties with SO coupling
Dear Karel and Hamrle, Thank you for your reply. I have followed the steps already you have mentioned. I used switch 6 and obtained the plasma frequency. Then used it in case.inkram as my system is a metal. Then again I used switch 4 in case.injoint file and did the calculations before proceeding for x kram -up. My question is as follows: (1)When I proceed with x joint -up (with switch 4 in case.injoint) , the case.outputjointup file coming as follows # Energy [eV] Im_eps_xx Im_eps_zz 0.0 0.E+00 0.E+00 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.33667974E+02 0.97123076E+01 0.05442 0.45512899E+02 0.14941513E+02 0.06803 0.56560294E+02 0.25979180E+02 0.08163 0.72797967E+02 0.51973076E+02 0.09524 0.14197996E+03 0.13384727E+03 0.10885 0.16008265E+03 0.16068757E+03 0.12245 0.17348056E+03 0.18197670E+03 0.13606 0.17206392E+03 0.18134116E+03 0.14966 0.16432457E+03 0.17616364E+03 0.16327 0.15422491E+03 0.16631451E+03 . Why there is no column for xy component when my case.symmatup has all the three components? How to calculate epsilon or absorptivity in xy direction also? Best Regards, Lokanath On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle <ham...@karlov.mff.cuni.cz> wrote: > Hallo, > > to calculate optical properties of Ni, after calculating electronic > structure being spin-polarized and being with spin-orbit, do: > > 1) create both case.inop (your file looks correct) and case.injoint > > Example of case.injoint is: > example of case.injoint === > 1 : LOWER,UPPER and (optional) UPPER-VAL > BANDINDEX >0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd > eV: output units eV / ryd / cm-1 > 4: SWITCH > 9: NUMBER OF COLUMNS >0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - > ONLY) > > SWITCH: > >0...JOINTDOS FOR EACH BAND COMBINATION >1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS >2...DOS FOR EACH BAND >3...DOS AS SUM OVER ALL BANDS >4...Im(EPSILON) >5...Im(EPSILON) for each band combination >6...INTRABAND contributions >7...INTRABAND contributions including band analysis > = end example case.injoint > > Now, you have to decide if you want to calculate optics at finer k-mesh > than electronic structure, or the same mesh. In case electronic structure > is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE. > > 2a) when keeping the same k-mesh for optical calculations as for > electronic structure, do: > > x lapw2 -p -fermi -up -so > x optic -p -up -so (your command in your email is opticc, i.e. > complex variant of command optic; opticc should be used when the structure > lacks point symmetry, which Ni does not) > x joint -up > x kram -up > > 2b) when you want mesh for optical calculations to be finer, do: > x kgen -so (to generate finer mesh) > in third line in case.in2, change value of TETRA to be 101 > x lapw1 -p -up > x lapw1 -p -dn > x lapwso -up -p > x lapw2 -p -fermi -up -so > x optic -so -up -p > x joint -up -p > x kram -up > > > 3) When using w2k version 17.1, there is a bug in the function joint when > electronic structure is spin-polarized case with so. In this case, all > optical constant outgoing function joint have half values for w2k ver 17.1 > compared to previous w2k versions. So either use w2k version 16.1 or > smaller, or with w2k version 17.1, simply multiply all optical constants by > factor 2. > > Hoping it helps > Best regards > > Jaro > > > > On 03/10/17 21:04, lokanath patra wrote: > > Dear Wien2K experts, > > I am trying to calculate the optical properties of Ni with SO coupling. I > have prepared my case.inop file which looks like > > > 9 1 number of k-points, first k-point > -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX > 3 number of choices (columns in *outmat): 2: hex or tetrag. > case > 1 Re xx > 3 Re zz > 7 Im xy > OFF ON/OFF writes MME to unit 4 > > Then I proceeded with x opticc -so -up and got the three components i.e. > Re xx, Re zz and Im xy in case.symmatup file. > > From here, how should I proceed with the calculations so that I can get > all these components in the case.absorpup file after x kram -up ? > > As
[Wien] Abstract submission open for International Conference on Advances in Functional Materials-ICAFM2017
Dear colleagues, We cordially invite you to participate in the International Conference on Advances in Functional Materials-ICAFM2017 from January 6th to January 8th, 2017 which will be held in Chennai, India jointly organised by Department of Materials Science, Central University of Tamil Nadu, India and Department of Medical Physics, Anna University, India in collaboration with Department of Chemistry and Center for Materials Science and Nanotechnology, University of Oslo, Norway. The aim of this conference is to bring together scientists and students working on various aspects of functional materials and related topics to discuss the on-going trends and exchange ideas on interesting issues in this field. *Abstract submission is open and the deadline is extended upto 15th November, 2016.* For all the information regarding this interdisciplinary conference,please point your web browsers to the conference website: *http://folk.uio.no/ravi/icafm17/ <http://folk.uio.no/ravi/icafm17/>* For any questions or suggestions, please do not hesitate to contact us at icafm2...@cutn.ac.in We hope to see you in Chennai in January. On behalf of all the Organizers, Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] BerryPi
Dear Oleg, Thanks a lot. I can find my mistake now. I will try for an insulator. On Mon, Feb 1, 2016 at 6:17 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > Well, the fractional occupancies indicate that this is a metal. I afraid > you cannot proceed with he effective charge calculation. BerryPI implies > the presence of a band gap. > > > So if i have understood you, I have to rerun init_lapw after the > displacement. > > Not quite, you need to change the order and start with the distorted > structure (similar to > https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors). > Again, it makes sense only if it is not a metal. Even a semimetal works > with a shifted k-mesh. > > > Oleg > > > On Jan 31, 2016, at 2:03 AM, lokanath patra <lokanath.patra...@gmail.com> > wrote: > > > > Dear Oleg, > > > > Here I am listing the result > > > > :BAN00034: 340.2210690.307010 1. > > :BAN00035: 350.2463190.307010 1. > > :BAN00036: 360.2688320.335387 1. > > :BAN00037: 370.2843330.339720 1. > > :BAN00038: 380.3035260.345742 1. > > :BAN00039: 390.3184700.383233 1. > > :BAN00040: 400.3243830.388931 1. > > :BAN00041: 410.3616690.412751 1. > > :BAN00042: 420.3868300.422636 1. > > :BAN00043: 430.5354300.570228 0.88992023 > > :BAN00044: 440.5365260.576437 0.13433882 > > :BAN00045: 450.5535270.582444 0. > > :BAN00046: 460.5682560.585172 0. > > :BAN00047: 470.5723390.596519 0. > > :BAN00048: 480.5723390.604896 0. > > :BAN00049: 490.6236560.699132 0. > > :BAN00042: 420.3122230.353933 1. > > :BAN00043: 430.3248150.359415 1. > > :BAN00044: 440.3331620.375854 1. > > :BAN00045: 450.3521200.381727 1. > > :BAN00046: 460.3521200.391737 1. > > :BAN00047: 470.3911940.435997 1. > > :BAN00048: 480.4003320.435997 1. > > :BAN00049: 490.4138160.516497 1. > > :BAN00050: 500.4138160.516497 1. > > :BAN00051: 510.4964440.603847 0.88561301 > > :BAN00052: 520.5164970.603974 0.09045336 > > :BAN00053: 530.6728400.832567 0. > > :BAN00054: 540.7121050.832567 0. > > :BAN00055: 550.7638370.869655 0. > > :BAN00056: 560.8068160.894698 0. > > :BAN00057: 570.8278470.894698 0. > > :BAN00034: 340.2210800.307021 1. > > :BAN00035: 350.2463300.307021 1. > > :BAN00036: 360.2688430.335401 1. > > :BAN00037: 370.2843440.339732 1. > > :BAN00038: 380.3035360.345754 1. > > :BAN00039: 390.3184820.383243 1. > > :BAN00040: 400.3243940.388944 1. > > :BAN00041: 410.3616800.412761 1. > > :BAN00042: 420.3868400.422646 1. > > :BAN00043: 430.5354230.570222 0.88968694 > > :BAN00044: 440.5365200.576432 0.13424669 > > :BAN00045: 450.5535220.582439 0. > > :BAN00046: 460.5682500.585166 0. > > :BAN00047: 470.5723350.596516 0. > > :BAN00048: 480.5723350.604893 0. > > :BAN00049: 490.6236500.699132 0. > > > > So if i have understood you, I have to rerun init_lapw after the > displacement. > > > > Thanks > > > > > > On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > > Just a small addition: It is a “must" to start with the least symmetric > structure first. This implies that you need to introduce displacements, > init_lapw, run(sp)_lapw, berrypy and then bring atoms back to the high > symmetry position, dstart (-up/-dn), run(sp)_lapw, berrypi. > > > > In your structure alpha and beta are 90 deg. If you are interested in > Z*(3,3) (i.e., along Z axis) then there is no need to worry about > nonorthogonality of lattice vectors, similar to > https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN > > > > Please be cautious with the band occupancy. Can you list the results of > “grep :BAN *scf”? If the structure is metallic, berrypi cannot be continued. > > > > Oleg > > > > > On Jan 29, 2016, at
Re: [Wien] BerryPi
Dear Oleg, Here I am listing the result :BAN00034: 340.2210690.307010 1. :BAN00035: 350.2463190.307010 1. :BAN00036: 360.2688320.335387 1. :BAN00037: 370.2843330.339720 1. :BAN00038: 380.3035260.345742 1. :BAN00039: 390.3184700.383233 1. :BAN00040: 400.3243830.388931 1. :BAN00041: 410.3616690.412751 1. :BAN00042: 420.3868300.422636 1. :BAN00043: 430.5354300.570228 0.88992023 :BAN00044: 440.5365260.576437 0.13433882 :BAN00045: 450.5535270.582444 0. :BAN00046: 460.5682560.585172 0. :BAN00047: 470.5723390.596519 0. :BAN00048: 480.5723390.604896 0. :BAN00049: 490.6236560.699132 0. :BAN00042: 420.3122230.353933 1. :BAN00043: 430.3248150.359415 1. :BAN00044: 440.3331620.375854 1. :BAN00045: 450.3521200.381727 1. :BAN00046: 460.3521200.391737 1. :BAN00047: 470.3911940.435997 1. :BAN00048: 480.4003320.435997 1. :BAN00049: 490.4138160.516497 1. :BAN00050: 500.4138160.516497 1. :BAN00051: 510.4964440.603847 0.88561301 :BAN00052: 520.5164970.603974 0.09045336 :BAN00053: 530.6728400.832567 0. :BAN00054: 540.7121050.832567 0. :BAN00055: 550.7638370.869655 0. :BAN00056: 560.8068160.894698 0. :BAN00057: 570.8278470.894698 0. :BAN00034: 340.2210800.307021 1. :BAN00035: 350.2463300.307021 1. :BAN00036: 360.2688430.335401 1. :BAN00037: 370.2843440.339732 1. :BAN00038: 380.3035360.345754 1. :BAN00039: 390.3184820.383243 1. :BAN00040: 400.3243940.388944 1. :BAN00041: 410.3616800.412761 1. :BAN00042: 420.3868400.422646 1. :BAN00043: 430.5354230.570222 0.88968694 :BAN00044: 440.5365200.576432 0.13424669 :BAN00045: 450.5535220.582439 0. :BAN00046: 460.5682500.585166 0. :BAN00047: 470.5723350.596516 0. :BAN00048: 480.5723350.604893 0. :BAN00049: 490.6236500.699132 0. So if i have understood you, I have to rerun init_lapw after the displacement. Thanks On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > Just a small addition: It is a “must" to start with the least symmetric > structure first. This implies that you need to introduce displacements, > init_lapw, run(sp)_lapw, berrypy and then bring atoms back to the high > symmetry position, dstart (-up/-dn), run(sp)_lapw, berrypi. > > In your structure alpha and beta are 90 deg. If you are interested in > Z*(3,3) (i.e., along Z axis) then there is no need to worry about > nonorthogonality of lattice vectors, similar to > https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN > > Please be cautious with the band occupancy. Can you list the results of > “grep :BAN *scf”? If the structure is metallic, berrypi cannot be continued. > > Oleg > > > On Jan 29, 2016, at 05:59, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > > > > What you need it to shift both position i.e. 0.5 to 0.501 and > 0. to 0.0010. > > > > Problem will be solved. > > > > regards > > > > > > > > > > Dr. K. C. Bhamu > > (UGC-Dr. D. S. Kothari Postdoc Fellow) > > Department of Physics > > Goa University, Goa-403 206 > > India > > Mob. No. +91-9782911977 > > > > On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra < > lokanath.patra...@gmail.com> wrote: > > Dear Fecher and Bhamu, > > I also think that the error is due to the symmetry after changing the > struct file. But the tutorial says ''Do not rerun the init_lapw as it may > realize a higher symmetry. The intention is to keep symmetry unchanged > between subsequent runs''. Just check the 3rd and 4 points of the link. > > > https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors > > > > Thanks. > > > > > > On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > > Hello Lokanath > > I did a mistake in my previous mail regarding rmt issue. > > Your RMT is ok (I did a mistack in compilation). > > > > your x nn gives error so definitely something is wrong with struct file. > > > > Experts may help you. &g
Re: [Wien] BerryPi
Dear Fecher and Bhamu, I also think that the error is due to the symmetry after changing the struct file. But the tutorial says ''Do not rerun the init_lapw as it may realize a higher symmetry. The intention is to keep symmetry unchanged between subsequent runs''. Just check the 3rd and 4 points of the link. https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors Thanks. On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Hello Lokanath > I did a mistake in my previous mail regarding rmt issue. > Your RMT is ok (I did a mistack in compilation). > > your *x nn* gives error so definitely something is wrong with struct file. > > > *Experts may help you.* > regards > Bhamu > > > > > > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra < > lokanath.patra...@gmail.com> wrote: > >> Dear Dr Bhamu, >> Actually I have already searched for that. But as I am changing the >> position of an atom, I guess the symmetry breaks and the error comes. With >> the struct file with unchanged atomic position, it runs fine. >> >> Dear Oleg Rubel, >> >> Here I am attaching the two struct files used in “initial” calculation >> and after the displacement is introduced. >> >> Thanks. >> >> On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <oru...@lakeheadu.ca> wrote: >> >>> Would it be possible to attach the structure files used in “initial” >>> calculation and after the displacement is introduced? >>> >>> Thank you >>> Oleg >>> >>> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <kcbham...@gmail.com> >>> wrote: >>> > >>> > Dear Lokanath >>> > >>> > Your error is wellknown if you search mailing list. >>> > You may try : >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html >>> > >>> > Some time ago I got same error and by compiling SRC_hf agin I overcome >>> the error. >>> > >>> > regards >>> > >>> > >>> > >>> > >>> > Dr. K. C. Bhamu >>> > (UGC-Dr. D. S. Kothari Postdoc Fellow) >>> > Department of Physics >>> > Goa University, Goa-403 206 >>> > India >>> > Mob. No. +91-9782911977 >>> > >>> > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra < >>> lokanath.patra...@gmail.com> wrote: >>> > Dear Users, >>> > >>> > I am trying to calculate born effective charge for Bi atom in BiFeO3. >>> I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice >>> vectors. I used berrypi with -s option as it consists of magnetic ion. But >>> after changing the position of Bi atom by 0.001, when I put the command ''x >>> dstart'' to initialize the electron density, it is showing 'rot-def' error. >>> Please help. >>> > >>> > Thanks in advance. >>> > >>> > -- >>> > Lokanath Patra >>> > Ph.D Scholar >>> > Dept. of Physics >>> > School of Applied and Basic Sciences >>> > Central University of Tamil Nadu >>> > Thiruvarur >>> > Tamil Nadu - 610101 >>> > Ph no - +91-8675834507 >>> > >>> > ___ >>> > 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 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 >>> >> >> >> >> -- >> Lokanath Patra >> Ph.D Scholar >> Dept. of Physics >> School of Applied and Basic Sciences >> Central University of Tamil Nadu >> Thiruvarur >> Tamil Nadu - 610101 >> Ph no - +91-8675834507 >> >> ___ >> 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 > > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] BerryPi
I just followed the tutorial of Born effective charge. According to that, we have to initialize the calculation for the unchanged material. Then we have to change the position and den we have to initialize the electron density only i.e. ''x dstart''. They have mentioned not to rerun init_lapw . So I initialized only the electron density and got the error. Thanks. On Fri, Jan 29, 2016 at 12:13 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > One more thing: I dont know how to calculate born effective charge. But > you see your new struct file there are 6 position for Bi, 6 position for O > and 2 for Fe. So new composition is 3:1:3 while in original it is 1:1:3. > > So look on the new struct file, how you changing position of Bi and why > rmt get reduced. > > regards > Bhamu > > > > > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra < > lokanath.patra...@gmail.com> wrote: > >> Dear Dr Bhamu, >> Actually I have already searched for that. But as I am changing the >> position of an atom, I guess the symmetry breaks and the error comes. With >> the struct file with unchanged atomic position, it runs fine. >> >> Dear Oleg Rubel, >> >> Here I am attaching the two struct files used in “initial” calculation >> and after the displacement is introduced. >> >> Thanks. >> >> On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <oru...@lakeheadu.ca> wrote: >> >>> Would it be possible to attach the structure files used in “initial” >>> calculation and after the displacement is introduced? >>> >>> Thank you >>> Oleg >>> >>> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <kcbham...@gmail.com> >>> wrote: >>> > >>> > Dear Lokanath >>> > >>> > Your error is wellknown if you search mailing list. >>> > You may try : >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html >>> > >>> > Some time ago I got same error and by compiling SRC_hf agin I overcome >>> the error. >>> > >>> > regards >>> > >>> > >>> > >>> > >>> > Dr. K. C. Bhamu >>> > (UGC-Dr. D. S. Kothari Postdoc Fellow) >>> > Department of Physics >>> > Goa University, Goa-403 206 >>> > India >>> > Mob. No. +91-9782911977 >>> > >>> > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra < >>> lokanath.patra...@gmail.com> wrote: >>> > Dear Users, >>> > >>> > I am trying to calculate born effective charge for Bi atom in BiFeO3. >>> I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice >>> vectors. I used berrypi with -s option as it consists of magnetic ion. But >>> after changing the position of Bi atom by 0.001, when I put the command ''x >>> dstart'' to initialize the electron density, it is showing 'rot-def' error. >>> Please help. >>> > >>> > Thanks in advance. >>> > >>> > -- >>> > Lokanath Patra >>> > Ph.D Scholar >>> > Dept. of Physics >>> > School of Applied and Basic Sciences >>> > Central University of Tamil Nadu >>> > Thiruvarur >>> > Tamil Nadu - 610101 >>> > Ph no - +91-8675834507 >>> > >>> > ___ >>> > 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 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 >>> >> >> >> >> -- >> Lokanath Patra >> Ph.D Scholar >> Dept. of Physics >> School of Applied and Basic Sciences >&g
[Wien] BerryPi
Dear Users, I am trying to calculate born effective charge for Bi atom in BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice vectors. I used berrypi with -s option as it consists of magnetic ion. But after changing the position of Bi atom by 0.001, when I put the command ''x dstart'' to initialize the electron density, it is showing 'rot-def' error. Please help. Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] berrypi error.
Dear all I am working on the berryPI code and I have faced the following error. Can anyone help me please? Thank you in advance. Traceback (most recent call last): File "/cluster/home/lokanath/lib/w215/SRC_BerryPI/BerryPI/berrypi", line 20, in import numpy # math library File "/cluster/software/VERSIONS/python_packages-3.5_1/cluster/software/VERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/__init__.py", line 180, in from . import add_newdocs File "/cluster/software/VERSIONS/python_packages-3.5_1/cluster/software/VERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/add_newdocs.py", line 13, in from numpy.lib import add_newdoc File "/cluster/software/VERSIONS/python_packages-3.5_1/cluster/software/VERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/lib/__init__.py", line 8, in from .type_check import * File "/cluster/software/VERSIONS/python_packages-3.5_1/cluster/software/VERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/lib/type_check.py", line 11, in import numpy.core.numeric as _nx File "/cluster/software/VERSIONS/python_packages-3.5_1/cluster/software/VERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/core/__init__.py", line 14, in from . import multiarray ImportError: cannot import name multiarray -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] running calculation
Thank you for your suggestions. On Mon, Jul 13, 2015 at 2:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: You might also want to search and read about .stop (to safely stop an scf cycle before a time limit or scheduled interruption like a power outage) and -s PROGRAM (to start from a previously good program step if killed by a time limit or unscheduled interruption) in the WIEN2k usersguide. On 7/13/2015 1:19 AM, Peter Blaha wrote: Nothing is lost when a time limit kills your job. Usually you can just resubmit the next job (and put -NI into the run_lapw command). For a higher k-mesh afterwards: save_lapw first_mesh x kgen (with more points) run_lapw ... On 07/13/2015 08:00 AM, lokanath patra wrote: Dear users, A supercell calculation with lower kpoints is running and it's converging very slowly.it http://slowly.it seems to take more time than I have given at the time of submission of the calculation.If the time gets over, it's not going to save any result.Is there any way to use the result of that calculation for higher kpoints during running?? Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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 -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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] LAPW1 error
Dear Prof Blaha, I am running an anti-ferromagnetic calculation for Chromium.When I run the SCF calculation via w2web ,its running fine.But when i try to run it through script(.sh) file,it is showing LAPW1 error.As I am a new user,I can't solve this problem.Please help me in solving this problem.The script file is given below. #!/bin/bash #SBATCH --job-name=Cu #SBATCH --ntasks=6 #SBATCH --account=nn2875k #SBATCH --time=60:30:0 #SBATCH --mem-per-cpu=4GB #SBATCH --constraint=ib ulimit -s unlimited ulimit -l unlimited ulimit -m unlimited source /etc/profile source /cluster/bin/jobsetup module load lapack intel intelmpi.intel openmpi.intel fftw # Setting some variables. PATH=$PATH:$HOME/lib/w215:. WORK=$SUBMITDIR # making scratch directory mkdir -p $SCRATCH/Cr RUN=$SCRATCH/Cr # Goto run dir cd $RUN #Create .machines file echo granularity:1 .machines echo extrafine:1 .machines sed 's/com/1:com/g' $TMPDIR/machines .machines # Copy inpufiles to common scratch cp $WORK/*.in* $RUN cp $WORK/*.struct $RUN cp $WORK/*.klist* $RUN cp $WORK/*.kgen* $RUN cp $WORK/Cr.clmsum $RUN/Cr.clmsum cp $WORK/*.rsp* $RUN ### -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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
