Re: [Wien] A basic question regarding structure optimization
You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k. Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script. The error could be small (or almost zero), or could be very large (giving you meaningless results). This depends on your specific case. On 09/23/2013 06:27 AM, shamik chakrabarti wrote: Sir, I have a basic question regarding the method of structure optimization in wien2k. If we optimize it in two successive steps (i) first optimize volume and lattice parameters and then (ii) for structure having optimized volume and lattice parameters further optimization of structural coordinates.. how much different (or how much erroneous !!) will be the final optimize structure in comparison to that obtained by simultaneous variation of lattice parameters and structural coordinates as can be done in PAW code VASP. Any response in this regards will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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 -- 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] A basic question regarding structure optimization
Dear Prof. Blaha, Thank you for your reply. It will be helpful to us. I have another question. As you have told sometimes the error could be very large (giving you meaningless results) Does it mean that we may run into a local minima instead of global minima...if the error is large? looking forward to your response. with regards, On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k. Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script. The error could be small (or almost zero), or could be very large (giving you meaningless results). This depends on your specific case. On 09/23/2013 06:27 AM, shamik chakrabarti wrote: Sir, I have a basic question regarding the method of structure optimization in wien2k. If we optimize it in two successive steps (i) first optimize volume and lattice parameters and then (ii) for structure having optimized volume and lattice parameters further optimization of structural coordinates.. how much different (or how much erroneous !!) will be the final optimize structure in comparison to that obtained by simultaneous variation of lattice parameters and structural coordinates as can be done in PAW code VASP. Any response in this regards will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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
Re: [Wien] A basic question regarding structure optimization
It means that the calculated value for the lattice parameters is (more or less) wrong. As you have told sometimes the error could be very large (giving you meaningless results) Does it mean that we may run into a local minima instead of global minima...if the error is large? looking forward to your response. with regards, On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k. Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script. The error could be small (or almost zero), or could be very large (giving you meaningless results). This depends on your specific case. On 09/23/2013 06:27 AM, shamik chakrabarti wrote: Sir, I have a basic question regarding the method of structure optimization in wien2k. If we optimize it in two successive steps (i) first optimize volume and lattice parameters and then (ii) for structure having optimized volume and lattice parameters further optimization of structural coordinates.. how much different (or how much erroneous !!) will be the final optimize structure in comparison to that obtained by simultaneous variation of lattice parameters and structural coordinates as can be done in PAW code VASP. Any response in this regards will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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.at mailto:bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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 -- 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] A basic question regarding structure optimization
Dear Prof. Blaha, Thank you for your response. It clarifies our doubts. with regards, On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: It means that the calculated value for the lattice parameters is (more or less) wrong. As you have told sometimes the error could be very large (giving you meaningless results) Does it mean that we may run into a local minima instead of global minima...if the error is large? looking forward to your response. with regards, On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k. Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script. The error could be small (or almost zero), or could be very large (giving you meaningless results). This depends on your specific case. On 09/23/2013 06:27 AM, shamik chakrabarti wrote: Sir, I have a basic question regarding the method of structure optimization in wien2k. If we optimize it in two successive steps (i) first optimize volume and lattice parameters and then (ii) for structure having optimized volume and lattice parameters further optimization of structural coordinates.. how much different (or how much erroneous !!) will be the final optimize structure in comparison to that obtained by simultaneous variation of lattice parameters and structural coordinates as can be done in PAW code VASP. Any response in this regards will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**___ Wien mailing list w...@zeus.theochem.tuwien.ac._**_at mailto:Wien@zeus.theochem.**tuwien.ac.atWien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** _at/index.htmlhttp://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://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.at mailto:blaha@theochem.tuwien.**ac.at bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/__**theochem/http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/**theochem/http://info.tuwien.ac.at/theochem/ --**__** --__-- __**___ Wien mailing list w...@zeus.theochem.tuwien.ac._**_at mailto:Wien@zeus.theochem.**tuwien.ac.atWien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** _at/index.htmlhttp://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
