Re: [Wien] Elastic_1.0 issue in a particular distorted structure
Dear Experts, Greetings!!! Could someone please help me to cure the issue? Regards Bhamu On Wed, Feb 19, 2020 at 5:45 PM Dr. K. C. Bhamu wrote: > Dear Experts, > Greetings!!! > > [Wien2k_19.1 with intel 2015 parallel version] > [I will share original structure file/directory on your personal email]. > > Before writing here I have asked developer of the code and remained > unanswered. > # > I have tried Elastic_1.0 from" from Unsupported software goodies for few > compounds and worked fine. But for a particular distorted case (in ABX4 > type structure) > > P4 10 P2/m > RELA > 13.076905 12.925727 7.294343 90.00 90.00 90.369523 > > I am not able to fix the error. > > During initialisation the system information disappears and I get below > corrupted structure file: > Dst11_04 > P LATTICE,NONEQUIV.ATOMS: 4 > MODE OF CALC=RELA unit= > 13.076905 12.925727 7.294343 89.988541 90.74 90.369523 >4 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. >1 > -1 0 0 0. > 0-1 0 0. > 0 0 1 0. >2 > 1 0 0 0. > 0 1 0 0. > 0 0-1 0. >3 > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >4 > > I will supply full directory/details to only those who want to help me > out. > > Regards > Bhamu > > > ___ 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] Fwd: Re: Components of spin momentum in crystal coordinate system
Dear P. Blaha Thank you for your help. I would like to notice that I can see lines with label :SPI001 only in the case in which I don't change the "r-index, (l,s)index" and leave zero values for them. Earlier I had used RINDEX=1 LSINDEX=2 and got only :XOP lines in the case.scfdmup file. Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ 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] I want some clarification about Download Area User name and Password
WIEN2k is not a free package and needs a valid license. After checking your name or your affiliation, I don't think that you have such a license and from whereever you have your version of WIEN2k, it is in principle not legal. Regards Am 25.02.2020 um 19:40 schrieb Prakash Govindaraj: Dear Blaha, I would like to update my wien2k code that's why I am going to WIEN2k *'code Download'* area. its need user name and password. for that case W2Web interface username and password may correct? if yes it is not opening in my situation or no how to know my username and password for wien2k download area? *With Regards* *Prakash Govindaraj* Research Scholar SRM IST KTR Campus Ph: +917502834260 ___ 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 -- -- 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/tc_blaha- ___ 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] I want some clarification about Download Area User name and Password
Your username and password were supplied by Peter Blaha when you purchased a licence for Wien2k. On Tue, Feb 25, 2020 at 12:41 PM Prakash Govindaraj wrote: > > > Dear Blaha, > > > > I would like to update my wien2k code that's why I am going to WIEN2k *'code > Download'* area. its need user name and password. for that case W2Web > interface username and password may correct? if yes it is not opening in my > situation or no how to know my username and password for wien2k download > area? > > > > > > *With Regards* > > *Prakash Govindaraj* > > Research Scholar > > SRM IST KTR Campus > > Ph: +917502834260 > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=RZ69EklHZngiTB08KvpfnwDFyQikjrGn9nSrxO4TTQc&s=GlI9lJSwEdMVD5nSxB5ICPVQWQm4jai0Gf51TCsSJwY&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=RZ69EklHZngiTB08KvpfnwDFyQikjrGn9nSrxO4TTQc&s=IJT5t_jWzChvWPrtxXIRCCOA6b1gInQ5-qsj9qYyfQ0&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI 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 ___ 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] I want some clarification about Download Area User name and Password
Dear Blaha, I would like to update my wien2k code that's why I am going to WIEN2k 'code Download' area. its need user name and password. for that case W2Web interface username and password may correct? if yes it is not opening in my situation or no how to know my username and password for wien2k download area? With RegardsPrakash GovindarajResearch ScholarSRM IST KTR CampusPh: +917502834260 ___ 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] Fwd: Re: Components of spin momentum in crystal coordinate system
Look into the case.scfdmup file. Last line with label :SPI001 contains sx,sy,sz. On 2/25/20 1:49 AM, Artem Tarasov wrote: Dear P. Blaha Now I understand that I was wrong about a location of the spin texture information (sx,sy,sz). I thought that the ":XOP" line in .outputdm is exactly what I need, but now I see my obvious error. In this file I can find only matrix representations of sx, sy and sz, but not their absolute values. Could you kindly explain me how I can extract these values from output files of lapwdm? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ 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/TC_Blaha -- ___ 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] Query regarding space group of a 2*2*2 supercell
I suspect that if you look carefully your P4/mmm cells are (a+b)/2, (a-b)/2, c wrt to the Fm-3m cell. The parameters are then 1/sqrt(2), 1/sqrt(2), 1; nothing to worry about. Use a visualization program. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Tue, Feb 25, 2020, 07:26 Peter Blaha wrote: > What about comparing the distances in the case.outputnn files. > > On 2/25/20 11:38 AM, Abhijeet Jaysingrao Kale (P18PH001) wrote: > > Dear Prof. Blaha, > > > > Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and > > Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn > > by Cd in 25%, 50 % and 75% manner. So, total I will have five systems:- > > (1) Ba2ZnWO6 > > (2) Ba2Zn0.25Cd0.75WO6 > > (3) Ba2Zn0.50Cd0.50WO6 > > (4) Ba2Zn0.25Cd0.75WO6 > > (5) Ba2CdWO6 > > > > So, I created a 2x2x2 supercell and initialized the calculation. The > > systems 2 and 4 converted into pm-3m that looked okay as I could compare > > the lattice parameters and decide if the generated systems are okay by > > ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie > > between lattice parameters of 1 and 5. However, system 3 converts into > > P4/mmm (tetragonal). In this case, we can't compare the lattice > > parameters of system 3 with 1 & 5 and ensure the structure. How should I > > overcome this and proceed for further calculations? > > > > Thanks. > > Regards, > > Abhijeet. > > > > On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) > > mailto:kal...@iitj.ac.in>> wrote: > > > > Dear WIEN2k Users, > > > > I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 > > version. Currently, I am studying A2BB'X6 material. For the same, it > > is required to generate a 2*2*2 supercell. I want to substitute the > > B atom in A2BB'X6 by C. The desired doping percentage are 25% C, > > 50%C and 75%C. > > > > For 25%C and 75%C, the space group of generated supercell changed > > to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However, > > with 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the > > generated supercell exists in a very different space group of P4/mmm > > (tetragonal). I would like to know if both the changes i.e. "fm-3m > > to pm3m" and "fm-3m to P4/mmm" are okay to move on with. If not, > > then please suggest how to deal with it. > > > > Thanks. > > > > regards, > > Abhijeet > > > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=6XEJwXaO4MsDqZMMjba8VMbG7VjC5oDCm3L6gUex0-4&e= > > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=VClXytMCB0tJBG3mwTbzvkM-pWGE9mMD-QlO25IE0d0&e= > > > > -- > >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: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=k4SOzT_2sX48zjMxueV0k2m-XNieOEh5Hk7ZvFNe-K8&e= > WWW: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=QWy6JeG0Fkh2OJbsRKZHczMAvDRUE8ZesFRPxThB4zk&e= > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=6XEJwXaO4MsDqZMMjba8VMbG7VjC5oDCm3L6gUex0-4&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=om_M81hlzH09VxVZnidTXtPbhkY8IlUTsBNVSQhpyT4&s=VClXytMC
Re: [Wien] Query regarding space group of a 2*2*2 supercell
What about comparing the distances in the case.outputnn files. On 2/25/20 11:38 AM, Abhijeet Jaysingrao Kale (P18PH001) wrote: Dear Prof. Blaha, Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn by Cd in 25%, 50 % and 75% manner. So, total I will have five systems:- (1) Ba2ZnWO6 (2) Ba2Zn0.25Cd0.75WO6 (3) Ba2Zn0.50Cd0.50WO6 (4) Ba2Zn0.25Cd0.75WO6 (5) Ba2CdWO6 So, I created a 2x2x2 supercell and initialized the calculation. The systems 2 and 4 converted into pm-3m that looked okay as I could compare the lattice parameters and decide if the generated systems are okay by ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie between lattice parameters of 1 and 5. However, system 3 converts into P4/mmm (tetragonal). In this case, we can't compare the lattice parameters of system 3 with 1 & 5 and ensure the structure. How should I overcome this and proceed for further calculations? Thanks. Regards, Abhijeet. On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) mailto:kal...@iitj.ac.in>> wrote: Dear WIEN2k Users, I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version. Currently, I am studying A2BB'X6 material. For the same, it is required to generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by C. The desired doping percentage are 25% C, 50%C and 75%C. For 25%C and 75%C, the space group of generated supercell changed to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However, with 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the generated supercell exists in a very different space group of P4/mmm (tetragonal). I would like to know if both the changes i.e. "fm-3m to pm3m" and "fm-3m to P4/mmm" are okay to move on with. If not, then please suggest how to deal with it. Thanks. regards, Abhijeet ___ 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/TC_Blaha -- ___ 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] Query regarding space group of a 2*2*2 supercell
Dear Prof. Blaha, Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn by Cd in 25%, 50 % and 75% manner. So, total I will have five systems:- (1) Ba2ZnWO6 (2) Ba2Zn0.25Cd0.75WO6 (3) Ba2Zn0.50Cd0.50WO6 (4) Ba2Zn0.25Cd0.75WO6 (5) Ba2CdWO6 So, I created a 2x2x2 supercell and initialized the calculation. The systems 2 and 4 converted into pm-3m that looked okay as I could compare the lattice parameters and decide if the generated systems are okay by ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie between lattice parameters of 1 and 5. However, system 3 converts into P4/mmm (tetragonal). In this case, we can't compare the lattice parameters of system 3 with 1 & 5 and ensure the structure. How should I overcome this and proceed for further calculations? Thanks. Regards, Abhijeet. On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) < kal...@iitj.ac.in> wrote: > Dear WIEN2k Users, > > I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version. > Currently, I am studying A2BB'X6 material. For the same, it is required to > generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by > C. The desired doping percentage are 25% C, 50%C and 75%C. > > For 25%C and 75%C, the space group of generated supercell changed > to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However, with > 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the generated supercell > exists in a very different space group of P4/mmm (tetragonal). I would like > to know if both the changes i.e. "fm-3m to pm3m" and "fm-3m to P4/mmm" are > okay to move on with. If not, then please suggest how to deal with it. > > Thanks. > > regards, > Abhijeet > ___ 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
