[Wien] Error in lapw_mini
Dear Wien2k users, I have got an error during lapw_mini 'NN' - overlapping spheres 'NN' - RMT( 5)=2.34000 AND RMT( 8)=2.34000 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF NNN-DIST= 4.68272 There are 8 inequivalent atoms in the monoclinic lattice. The case.inM looks like NEW1 1.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 0.0 1.0 1.0 #Atom1 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom2 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom3 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom4 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom5 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom6 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom7 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom8 Generated by pairhess I had changed the PORT option to NEW1 option since in the former case, I got the message that "forces/energies may be inconsistent" In NEW1 option also, the error on overlapping spheres had come. I had done the initialization with and without (using in1new switch) spin orbit coupling. Can anybody tell me as to what could be wrong in this and how to correct it. With the best regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/66ef67d1/attachment.htm>
[Wien] Fwd: c/a optimization
-- Forwarded message -- From: shamik chakrabarti Date: Sat, Jul 10, 2010 at 5:09 PM Subject: Re: [Wien] c/a optimization To: A Mailing list for WIEN2k users Dear Peter Blaha Sir, should we change the indices in case.in0 to 0 0 0 and run the *c/a optimization again? *or after changing the indices what command we should give? Sir what is the meaning of *ifft parameters?* * * *Sir actually we are giving an input structure having a c/a ratio 1.25 and expecting to get a ratio of 3.75. This thing we are doing because we are giving an known structure as input and want to find the structure of a new material. This material is formed due to the replacement of one atom in A2BCO4 structure (c atom) by another atom say D and there is a material ABDO4 having c/a ratio 3.75...although it is quite possible that ABDO4 and A2BDO4 have different c/a ratioour aim is only to obtained stable c/a ratio for A2BDO4 structure. * * *with best regards, On Sat, Jul 10, 2010 at 4:27 PM, Peter Blaha wrote: > Change the indices in case.in0 to eg. 0 0 0 (this will recalculate > the required ifft parameters). > > However: Please THINK what you are doing ??? > What is the meaning of changing c/a by factors of 3,4,5 ??? > Usually you change c/a by a few percent; i.e. 3% but not 300% !!! > > > > I was doing c/a optimization for an > > A2BCO4 type compound. The optimize.job file was created for structures > > having c/a 100%, 200%, 300% and 400% increased value than the input c/a.. > > The program calculates structures having c/a 100% and 200% more than > input > > c/a but stopped after that by showing the following error: > > > > 'SETFF1' - ifft too small in xcpot3 > > 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN > > XCPOT3 > > 'SETFF1' - KKK= 0 0 > > 45 > > 'SETFF1' - IIx= 0 0 > > 45 > > 'SETFF1' - IFFT= 108 96 > > 90 > > > > I was chosen c/a value for more than 300% , 400% than the input c/a. > This > > was done as I beliveed that the compound should have much larger c/a > ratio > > > > My question is what is the meaning of this error and how to remove it. > Any > > response will be greatly appreciated. Thanks in advance. > > > > with regards, > > -- > > Shamik Chakrabarti > > Research Scholar > > Dept. of Physics & Meteorology > > Material Processing & Solid State Ionics Lab > > IIT Kharagpur > > Kharagpur 721302 > > INDIA > > > > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/60564fe7/attachment.htm>
[Wien] Error in lapw_mini
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[Wien] Error in lapw_mini
Dear Xavier, Thank you for the mail. In fact, I had used the option after I saved the structure file. I had initialized SCF before I did geometry optimization. If there was a problem in the overlapping spheres, x nn would have given an error during SCF. It did not, and SCF converged in 21 cycles. SCF also converged with spin orbit coupling. Only during mini_lapw, I am getting this error. I am quite confused as there wasn?t any error during SCF initialization. Thank you SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte Sent: Monday, July 12, 2010 10:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Error in lapw_mini Dear Ghosh, You have to reduce your RMT before doing a geometry optimization. For this purpose use the following tool in Structgen: "set automatically RMT and continue editing " Regards Xavier Ghosh SUDDHASATTWA a ?crit : Dear Wien2k users, I have got an error during lapw_mini 'NN' - overlapping spheres 'NN' - RMT( 5)=2.34000 AND RMT( 8)=2.34000 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF NNN-DIST= 4.68272 There are 8 inequivalent atoms in the monoclinic lattice. The case.inM looks like NEW1 1.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 0.0 1.0 1.0 #Atom1 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom2 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom3 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom4 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom5 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom6 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom7 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom8 Generated by pairhess I had changed the PORT option to NEW1 option since in the former case, I got the message that ?forces/energies may be inconsistent? In NEW1 option also, the error on overlapping spheres had come. I had done the initialization with and without (using in1new switch) spin orbit coupling. Can anybody tell me as to what could be wrong in this and how to correct it. With the best regards Suddhasattwa _ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/ca14b7e3/attachment.htm>
[Wien] Error in lapw_mini
Dear Ghosh, I don't know exactly what you did, but if the atomic forces on the atoms are significant, then in the next step of the geometry optimization a new structure is generated with new bond lengths ... It can then appears some overlapping. You have to check the last structure and reduce in a sufficient amount the RMT before starting the geometry optimization (5% or more). Regards Xavier Ghosh SUDDHASATTWA a ?crit : > > Dear Xavier, > > Thank you for the mail. In fact, I had used the option after I saved > the structure file. I had initialized SCF before I did geometry > optimization. If there was a problem in the overlapping spheres, x nn > would have given an error during SCF. It did not, and SCF converged in > 21 cycles. SCF also converged with spin orbit coupling. Only during > mini_lapw, I am getting this error. > > I am quite confused as there wasn't any error during SCF initialization. > > > > Thank you > > SG > > > > > > > > *From:* wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of > *Rocquefelte > *Sent:* Monday, July 12, 2010 10:17 AM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Error in lapw_mini > > > > Dear Ghosh, > > You have to reduce your RMT before doing a geometry optimization. > For this purpose use the following tool in Structgen: > > "set automatically RMT and continue editing " > > Regards > > Xavier > > > > Ghosh SUDDHASATTWA a ?crit : > > Dear Wien2k users, > > I have got an error during lapw_mini > > 'NN' - overlapping spheres > > 'NN' - RMT( 5)=2.34000 AND RMT( 8)=2.34000 > > 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF NNN-DIST= 4.68272 > > > > There are 8 inequivalent atoms in the monoclinic lattice. The case.inM > looks like > > NEW1 1.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius > > 1.0 0.0 1.0 1.0 #Atom1 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom2 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom3 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom4 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom5 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom6 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom7 Generated by pairhess > > 1.0 0.0 1.0 1.0 #Atom8 Generated by pairhess > > > > I had changed the PORT option to NEW1 option since in the former case, > I got the message that "forces/energies may be inconsistent" > > In NEW1 option also, the error on overlapping spheres had come. I had > done the initialization with and without (using in1new switch) spin > orbit coupling. > > Can anybody tell me as to what could be wrong in this and how to > correct it. > > > > With the best regards > > Suddhasattwa > > > > > > > > > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/e0345ad6/attachment.htm>
[Wien] FW: Error in lapw_mini
_ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Monday, July 12, 2010 10:32 AM To: 'A Mailing list for WIEN2k users' Subject: Re: [Wien] Error in lapw_mini Dear Xavier, Thank you for the mail. In fact, I had used the option after I saved the structure file. I had initialized SCF before I did geometry optimization. If there was a problem in the overlapping spheres, x nn would have given an error during SCF. It did not, and SCF converged in 21 cycles. SCF also converged with spin orbit coupling. Only during mini_lapw, I am getting this error. I am quite confused as there wasn?t any error during SCF initialization. Thank you SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte Sent: Monday, July 12, 2010 10:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Error in lapw_mini Dear Ghosh, You have to reduce your RMT before doing a geometry optimization. For this purpose use the following tool in Structgen: "set automatically RMT and continue editing " Regards Xavier Ghosh SUDDHASATTWA a ?crit : Dear Wien2k users, I have got an error during lapw_mini 'NN' - overlapping spheres 'NN' - RMT( 5)=2.34000 AND RMT( 8)=2.34000 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF NNN-DIST= 4.68272 There are 8 inequivalent atoms in the monoclinic lattice. The case.inM looks like NEW1 1.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 0.0 1.0 1.0 #Atom1 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom2 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom3 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom4 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom5 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom6 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom7 Generated by pairhess 1.0 0.0 1.0 1.0 #Atom8 Generated by pairhess I had changed the PORT option to NEW1 option since in the former case, I got the message that ?forces/energies may be inconsistent? In NEW1 option also, the error on overlapping spheres had come. I had done the initialization with and without (using in1new switch) spin orbit coupling. Can anybody tell me as to what could be wrong in this and how to correct it. With the best regards Suddhasattwa _ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/c322b19b/attachment.htm> -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT00587.txt URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/c322b19b/attachment.txt>
[Wien] FW: Error in lapw_mini
> Thank you for the mail. In fact, I had used the option after I saved the > structure file. I had initialized SCF before I did geometry > optimization. If there was a problem in the overlapping spheres, x nn > would have given an error during SCF. It did not, and SCF converged in > 21 cycles. SCF also converged with spin orbit coupling. Only during > mini_lapw, I am getting this error. > > I am quite confused as there wasn?t any error during SCF initialization. What you write above shows that you do not know what a geometry optimization means. Did you ever go through the TiO2 example in the UG? There are thousands of wien users. All of them are confronted with similar problems as you describe when they start learning. Most of them switch on their brain (quoting Gerhard Fecher) to solve it, and they succeed. (The proof: if they wouldn't, the volume of this mailing list would by 10-50 times larger.) Why don't you do it the same way? Stefaan
[Wien] FW: Error in lapw_mini
Dear Stefaan, Thanks for the mail. I have read the UG and also gone through the TiO2 example. I have also solved a few other cases on orthorhombic lattice before I switched over to monoclinic case. I initially used the PORT option and I got the message of inconsistent forces My command line was min -j 'run_lapw -I -fc 1 -i 40' Probably I should continue to use the PORT option with min -j 'run_lapw -I -fc 1 -i 60' Or as Xavier says, I should reduce the RMT's. -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan Cottenier Sent: Monday, July 12, 2010 1:30 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Error in lapw_mini > Thank you for the mail. In fact, I had used the option after I saved the > structure file. I had initialized SCF before I did geometry > optimization. If there was a problem in the overlapping spheres, x nn > would have given an error during SCF. It did not, and SCF converged in > 21 cycles. SCF also converged with spin orbit coupling. Only during > mini_lapw, I am getting this error. > > I am quite confused as there wasn't any error during SCF initialization. What you write above shows that you do not know what a geometry optimization means. Did you ever go through the TiO2 example in the UG? There are thousands of wien users. All of them are confronted with similar problems as you describe when they start learning. Most of them switch on their brain (quoting Gerhard Fecher) to solve it, and they succeed. (The proof: if they wouldn't, the volume of this mailing list would by 10-50 times larger.) Why don't you do it the same way? Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] FW: Error in lapw_mini
Dear Stefaan, I did the calculation with a lower RMT but without any success. Still lowering the RMT gives an error of core electron leakage. I would request you to kindly provide some hints on this problem. Thank you Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan Cottenier Sent: Monday, July 12, 2010 1:30 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Error in lapw_mini > Thank you for the mail. In fact, I had used the option after I saved the > structure file. I had initialized SCF before I did geometry > optimization. If there was a problem in the overlapping spheres, x nn > would have given an error during SCF. It did not, and SCF converged in > 21 cycles. SCF also converged with spin orbit coupling. Only during > mini_lapw, I am getting this error. > > I am quite confused as there wasn't any error during SCF initialization. What you write above shows that you do not know what a geometry optimization means. Did you ever go through the TiO2 example in the UG? There are thousands of wien users. All of them are confronted with similar problems as you describe when they start learning. Most of them switch on their brain (quoting Gerhard Fecher) to solve it, and they succeed. (The proof: if they wouldn't, the volume of this mailing list would by 10-50 times larger.) Why don't you do it the same way? Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] FW: Error in lapw_mini
The problem is that you are always asking beginners question after a long period of practice of the WIEN2k code and of the WIEN-LIST. To be honest I don't know if the WIEN-LIST is well-suited to help you. Do you know why you have core electron leakage when you reduce RMT? I have difficulties to believe that you ask such a question after doing so many WIEN2k calculations. Should we really answer such a simple question? I really understand the reply of Stefaan and I already sent you a similar reply long time ago and nothing change. Please take your time before asking questions to the wien-list and if you really don't know the origin of the core electron leakage after such a long period of WIEN2k calculations you should probably think to the relevance to do WIEN2k calculations yourself. Regards Xavier Ghosh SUDDHASATTWA a ?crit : > Dear Stefaan, > I did the calculation with a lower RMT but without any success. Still > lowering the RMT gives an error of core electron leakage. I would request > you to kindly provide some hints on this problem. > Thank you > Suddhasattwa > > -Original Message- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan > Cottenier > Sent: Monday, July 12, 2010 1:30 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] FW: Error in lapw_mini > > > >> Thank you for the mail. In fact, I had used the option after I saved the >> structure file. I had initialized SCF before I did geometry >> optimization. If there was a problem in the overlapping spheres, x nn >> would have given an error during SCF. It did not, and SCF converged in >> 21 cycles. SCF also converged with spin orbit coupling. Only during >> mini_lapw, I am getting this error. >> >> I am quite confused as there wasn't any error during SCF initialization. >> > > What you write above shows that you do not know what a geometry > optimization means. Did you ever go through the TiO2 example in the UG? > > There are thousands of wien users. All of them are confronted with > similar problems as you describe when they start learning. Most of them > switch on their brain (quoting Gerhard Fecher) to solve it, and they > succeed. (The proof: if they wouldn't, the volume of this mailing list > would by 10-50 times larger.) Why don't you do it the same way? > > Stefaan > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/078cc43c/attachment.htm>
