[Wien] (no subject)
Thanks Kurt for the kind response. SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere Sent: Saturday, June 26, 2010 12:42 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] (no subject) 1. Usually the case.in1 generated by default is more than sufficient to get a good value of total energy. Why does it not work with Fe? 2. Can we know a priori that the default case.in1 would not work for a certain element or any system? In general an LO has to be included when the same level of the underlying shell does not fully belong to the core. This is done automatically by WIEN2k. One in fact expands the basis set with functions that are linked to occupied orbitals. With L=2 in iron this is not the case. The corresponding LO is only used for an improved flexibility, and this basis function is similar to an unoccupied orbital. The question whether an additional LO has to be included, is a matter of trial-and-error: you just wait and see if the original basis set suffices or not. With kind regards Kurt Lejaeghere -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere Sent: Friday, June 25, 2010 1:21 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] (no subject) You asked this question before: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012829.html (questions 1 and 2) With kind regards Kurt Citeren Ghosh SUDDHASATTWA ssghosh at igcar.gov.in: Dear Kurt, We do have to add a local orbital in case of Fe_225. But, do you know in which cases do we have to add local orbitals. There is not much change in the total energy even when we do not add the LO. It is added to remove any warnings in the scf files. But, in what cases and when do we have to add a LO. Any suggestions Suddhasattwa -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere Sent: Thursday, June 24, 2010 10:29 PM To: ?? Cc: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] (no subject) I do not find any problems. You have probably used too many trial files in the same directory, maybe with too small a cut-off energy. I recommend you start over in a new directory with only the same struct-file. You should use a cut-off energy of -7 since clear semi-core states can be found and core leakage occurs. With kind regards Kurt Lejaeghere Ghent University, Belgium Citeren ?? wangjingjing at ciac.jl.cn: Sir, I have seen your answers about QTL Warning for Fe_cubic_Space Group 225 in Wien mailing list. I have met the same problem or even worse: an L2main - QTL-B Error is reported. I have tried many ways but cannot remove the error. The associated files are listed in attachments. any suggentions will be appreciated! ___ 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 ___ 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] mini. position
It is not really clear what exactly you did, but definitely you did lot of handwork without knowing the details. RKmax =5.5 is probably a bit small for 3d elements. Compare the two lines: One says partial forces, the other one total forces. Partial forces are incomplete and only used during scf to monitor scf-convergence. With the switch -fc xx, it will switch in the last scf to total forces. (You did read the UG ?) :FOR002: 2.ATOM115.334 96.375 63.354 -0.024 partial forces -- ---FeZn35_relax.scf_mini -- :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces --- I read the UG and notice that the case.scf_mini can be used to monitor the relaxtion process and the above value in case.scf_mini shows there comes to one relax structure. While the case.scf file shows the process of self-consistent of one structure. However, there should not be such a huge difference between the two files of the force on the same atom. With which command did you produce case.scf_mini, such that it contains only one result and stopped with large forces ??? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] FW: Internal Coordinates minimization for Monoclinic
Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? Coming back to my question, doing a 4-D optimization of a monoclinic case by choosing Option 7, can we say with authority that 1. Internal coordinates minimization of monoclinic case (with 18 atoms per unit cell) keeping the lattice parameters same would be enough to know the total energy. In any case, after lapw_mini, the optimized coordinates are saved in the case.struct, so running the SCf again would give the optimized total energy. Why would you run again an scf ? You already have one ? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] FW: Internal Coordinates minimization for Monoclinic
Dear Prof.Blaha, Thanks for the mail. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and optimize the structure with minimum energy. By modifying the command in optimize.job Run_lapw -cc 0.0001 -ec 0.0001 -p -so Or, we can simply do min_lapw for the structure file we have generated initially. After running min_lapw, we get the atomic positions with minimum partial forces, which gets saved in the structure file. Now, using the revised (optimized) atomic coordinates, run a SCF. By doing so, can we say that we have the structure with minimum total energy (by doing only min_lapw and not using option 7) I hope I am clear enough now. 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 Peter Blaha Sent: Monday, June 28, 2010 11:02 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? Coming back to my question, doing a 4-D optimization of a monoclinic case by choosing Option 7, can we say with authority that 1. Internal coordinates minimization of monoclinic case (with 18 atoms per unit cell) keeping the lattice parameters same would be enough to know the total energy. In any case, after lapw_mini, the optimized coordinates are saved in the case.struct, so running the SCf again would give the optimized total energy. Why would you run again an scf ? You already have one ? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] mini. position
Thank you for your kindly reply. I'm very sorry for my misunderstanding the meaning of partial forces and total forces. Actually, I did the calculation with the command min -j 'runsp_lapw -p -I -i 100 -fc 1.0 -orb ' by setting RKmax = 5.5 and it contained five results and finished successfully. Then I did a regular calculation by setting RKmax = 7 (default) and the result shows a large partial forces on the same atom in case.scf. Since I misunderstood the meaning of partial forces and total forces, I think, maybe there came some problems. Now I have another question. In your reply, you said With the switch -fc xx, it will switch in the last scf to total forces.. How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? PS: The command I used for the regular calculation is runsp_lapw -it0 -p -i 100 -ec 0.01 -NI -orb. Thank you in advance. On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: It is not really clear what exactly you did, but definitely you did lot of handwork without knowing the details. RKmax =5.5 is probably a bit small for 3d elements. Compare the two lines: One says partial forces, the other one total forces. Partial forces are incomplete and only used during scf to monitor scf-convergence. With the switch -fc xx, it will switch in the last scf to total forces. (You did read the UG ?) :FOR002: 2.ATOM115.334 96.375 63.354 -0.024 partial forces -- ---FeZn35_relax.scf_mini -- :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces --- I read the UG and notice that the case.scf_mini can be used to monitor the relaxtion process and the above value in case.scf_mini shows there comes to one relax structure. While the case.scf file shows the process of self-consistent of one structure. However, there should not be such a huge difference between the two files of the force on the same atom. With which command did you produce case.scf_mini, such that it contains only one result and stopped with large forces ??? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100628/f8ebc9eb/attachment.htm
[Wien] mini. position
Now I have another question. In your reply, you said With the switch -fc xx, it will switch in the last scf to total forces.. How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? Just continue with: runsp_lapw -it0 -p -i 100 -fc 1 -NI -orb. -- 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] FW: Internal Coordinates minimization for Monoclinic
Dear Prof.Blaha, Thank you VERY VERY much for the reply. My question was especially for monoclinic lattices as my calculation time is running for days even with 16 cpu's So if I generate 15 structures, that would mean a lot of computational time and effort. A A simpler way using Wien2k would mean to run min_lapw and then finding the total energy (which you say is a good strategy and I take your word) Sorry, Prof.Blaha for asking such a sophomore question. I needed these small clarifications before I actually send a paper for reviewing. Thanks once again, Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, June 28, 2010 12:40 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic You are comparing apples and bananas. With min_lapw you optimize internal atomic positions, at given (fixed) lattice parameters. So you can only say, you have an optimum structure with respect to fixed (experimental) lattice parameters. Often, this is a VERY good strategy, since experimental a,b,c are MUCH MORE accurate than theoretical ones, while for atomic positions often the opposite holds. Note, however, you CANNOT use -so for force optimization. With the first approach, you can try to find optimal a,b,c,gamma lattice parameters. However, usually it is also very important to optimize internal coordinates simultaneously, because this may also influence a,b,c... As mentioned above, theory is usually quite bad on that and for a monoclinic structure this gets expensive. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and optimize the structure with minimum energy. By modifying the command in optimize.job Run_lapw -cc 0.0001 -ec 0.0001 -p -so Or, we can simply do min_lapw for the structure file we have generated initially. After running min_lapw, we get the atomic positions with minimum partial forces, which gets saved in the structure file. Now, using the revised (optimized) atomic coordinates, run a SCF. By doing so, can we say that we have the structure with minimum total energy (by doing only min_lapw and not using option 7) I hope I am clear enough now. 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 Peter Blaha Sent: Monday, June 28, 2010 11:02 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? Coming back to my question, doing a 4-D optimization of a monoclinic case by choosing Option 7, can we say with authority that 1. Internal coordinates minimization of monoclinic case (with 18 atoms per unit cell) keeping the lattice parameters same would be enough to know the total energy. In any case, after lapw_mini, the optimized coordinates are saved in the case.struct, so running the SCf again would give the optimized total energy. Why would you run again an scf ? You already have one ? -- 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
[Wien] volume optimization
1. please guide me for the changes i need to make for running spin polarized vol opt for Rare eath hexaborides like compounds RB6 in the file optimize.job??2 also whether or not the saved case.scf has any effect on the vol opt results. ? --- On Wed, 23/6/10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: From: Peter Blaha pbl...@theochem.tuwien.ac.at Subject: Re: [Wien] volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Wednesday, 23 June, 2010, 7:10 PM Do you have a spin-polarized case and did not modify optimize.job to change from run_lapw to runsp_lapw ?? sandeep chettri schrieb: In the volume optimization how to solve the following error in the performing run optimize.job /The error file is in lapw1.error,/ /The message in it is/ 'INILPW' -can't open unit:18 'INILPW' -? ? ? ? filename: case_vol.vsp 'INILPW' -? ? ? ? ???status: old? ? ? ? ? ? ? ? ? ???form: formated 'LAPW1'? - INILPW aborted unsucessfully. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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/20100628/dd22101c/attachment.htm
[Wien] FW: Internal Coordinates minimization for Monoclinic
Dear Prof.Blaha, Extending the discussion on internal coordinates minimization and structure optimization, I have a tetragonal body centered lattice with 58 atoms per unit cell and 8 inequivalent atoms. We can use suitable options in the optimization (c/a). Since, the number of atoms are large enough, can we go in for min_lapw with similar arguments you mention for monoclinic lattice. I ask this question as my total run time for SCF (-ec 0.0001 -cc 0.0001 -in1ef) on 32 cpu's is more than 7 days. So, is it advisable to do only min_lapw I am not asking for any shortcuts, Dear users, Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, June 28, 2010 12:40 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic You are comparing apples and bananas. With min_lapw you optimize internal atomic positions, at given (fixed) lattice parameters. So you can only say, you have an optimum structure with respect to fixed (experimental) lattice parameters. Often, this is a VERY good strategy, since experimental a,b,c are MUCH MORE accurate than theoretical ones, while for atomic positions often the opposite holds. Note, however, you CANNOT use -so for force optimization. With the first approach, you can try to find optimal a,b,c,gamma lattice parameters. However, usually it is also very important to optimize internal coordinates simultaneously, because this may also influence a,b,c... As mentioned above, theory is usually quite bad on that and for a monoclinic structure this gets expensive. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and optimize the structure with minimum energy. By modifying the command in optimize.job Run_lapw -cc 0.0001 -ec 0.0001 -p -so Or, we can simply do min_lapw for the structure file we have generated initially. After running min_lapw, we get the atomic positions with minimum partial forces, which gets saved in the structure file. Now, using the revised (optimized) atomic coordinates, run a SCF. By doing so, can we say that we have the structure with minimum total energy (by doing only min_lapw and not using option 7) I hope I am clear enough now. 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 Peter Blaha Sent: Monday, June 28, 2010 11:02 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? Coming back to my question, doing a 4-D optimization of a monoclinic case by choosing Option 7, can we say with authority that 1. Internal coordinates minimization of monoclinic case (with 18 atoms per unit cell) keeping the lattice parameters same would be enough to know the total energy. In any case, after lapw_mini, the optimized coordinates are saved in the case.struct, so running the SCf again would give the optimized total energy. Why would you run again an scf ? You already have one ? -- 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
[Wien] volume optimization
You have to uncomment - x dstart #-c -x dstart -up #-c -x dstart -dn #-c Change the command line from run_lapw to runsp_lapw Cheers _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sandeep chettri Sent: Monday, June 28, 2010 2:10 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] volume optimization 1. please guide me for the changes i need to make for running spin polarized vol opt for Rare eath hexaborides like compounds RB6 in the file optimize.job 2 also whether or not the saved case.scf has any effect on the vol opt results. --- On Wed, 23/6/10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: From: Peter Blaha pbl...@theochem.tuwien.ac.at Subject: Re: [Wien] volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Wednesday, 23 June, 2010, 7:10 PM Do you have a spin-polarized case and did not modify optimize.job to change from run_lapw to runsp_lapw ?? sandeep chettri schrieb: In the volume optimization how to solve the following error in the performing run optimize.job /The error file is in lapw1.error,/ /The message in it is/ 'INILPW' -can't open unit:18 'INILPW' -filename: case_vol.vsp 'INILPW' - status: old form: formated 'LAPW1' - INILPW aborted unsucessfully. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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/20100628/aae06766/attachment.htm
[Wien] (no subject)
Dear wien users, I want to creat a case.clm type file containing spin density(rhoup-rhodown). Does anybody know how I can do it? Thanks in advance. -- Shekoufeh Khosravi Isfahan University Of technology Isfahan, Iran * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100628/c8fac9ce/attachment.htm
[Wien] FW: Internal Coordinates minimization for Monoclinic
Only you can answer this, because it depends on what exactly you want to do and what statements you want to make. For a statement: I've optimized the atomic positions using the exp. lattice parameters, all you need to do is min_lapw For a statement: I've done a full structural optimization, you need to optimize all lattice parameters AND atomic positions simultaneously. Ghosh SUDDHASATTWA schrieb: Dear Prof.Blaha, Extending the discussion on internal coordinates minimization and structure optimization, I have a tetragonal body centered lattice with 58 atoms per unit cell and 8 inequivalent atoms. We can use suitable options in the optimization (c/a). Since, the number of atoms are large enough, can we go in for min_lapw with similar arguments you mention for monoclinic lattice. I ask this question as my total run time for SCF (-ec 0.0001 -cc 0.0001 -in1ef) on 32 cpu's is more than 7 days. So, is it advisable to do only min_lapw I am not asking for any shortcuts, Dear users, Suddhasattwa Ghosh -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, June 28, 2010 12:40 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic You are comparing apples and bananas. With min_lapw you optimize internal atomic positions, at given (fixed) lattice parameters. So you can only say, you have an optimum structure with respect to fixed (experimental) lattice parameters. Often, this is a VERY good strategy, since experimental a,b,c are MUCH MORE accurate than theoretical ones, while for atomic positions often the opposite holds. Note, however, you CANNOT use -so for force optimization. With the first approach, you can try to find optimal a,b,c,gamma lattice parameters. However, usually it is also very important to optimize internal coordinates simultaneously, because this may also influence a,b,c... As mentioned above, theory is usually quite bad on that and for a monoclinic structure this gets expensive. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and optimize the structure with minimum energy. By modifying the command in optimize.job Run_lapw -cc 0.0001 -ec 0.0001 -p -so Or, we can simply do min_lapw for the structure file we have generated initially. After running min_lapw, we get the atomic positions with minimum partial forces, which gets saved in the structure file. Now, using the revised (optimized) atomic coordinates, run a SCF. By doing so, can we say that we have the structure with minimum total energy (by doing only min_lapw and not using option 7) I hope I am clear enough now. 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 Peter Blaha Sent: Monday, June 28, 2010 11:02 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? Coming back to my question, doing a 4-D optimization of a monoclinic case by choosing Option 7, can we say with authority that 1. Internal coordinates minimization of monoclinic case (with 18 atoms per unit cell) keeping the lattice parameters same would be enough to know the total energy. In any case, after lapw_mini, the optimized coordinates are saved in the case.struct, so running the SCf again would give the optimized total energy. Why would you run again an scf ? You already have one ? -- 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/ --
