Re: [Wien] d-eg orbitals are not effected by applying Ueff
Dear Prof. Lyudmila Dobysheva Thanks for your reply. There was a old paper on this alloy, which show similar kind of results, ie. deep pseudo gap with finite states at Ef. please see the link below http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta In this article they discussed the raise in resitivity using the Mott theory of electron localization when electrons are captured by these states around Ef, so called localised states. However, I want to apply U for the Co-d states in order to explain the raise in resistivity at low temperatures by creating artificial gap. But although, I applied U= 5 eV on Co-d states, d-t2g states are only moved well below the Fermi level while d-eg are not effected. This leads to presence of finite states from d-eg at Ef. please share any idea you have about this.. Can someone has any another comment on this..? thanks venkatesh ___ 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] units in the dipole matrix file mommat2
Dear WIEN2k users, I'm wondering what are the units for the dipole matrix elements in mommat2 file calculated from optic program. The manual states specifically about the overall units in WIEN2k: "Rydberg atomic units are used except internally in the atomic-like programs (LSTART and LCORE) or in subroutine outwin (LAPW1, LAPW2), where Hartree units are used. The output is always given in Rydberg units " But it seems to me that the dipole matrix elements are in Hartree units. Could you verify the units convention in the mommat2 file? Thanks. Best, Mengxi ___ 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] How to speed up a reliable optimization
Thank you once more !! Luis 2017-01-26 11:41 GMT-02:00 Laurence Marks: > N.B., the latest release has some additional controls that allow for a bit > more control of the trust region, e.g. a maximum size. These are in the > README, they are not in the user guide. They should only be used by experts > for really nasty to converge problems. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > On Jan 26, 2017 07:28, "Laurence Marks" wrote: > >> The last two (three) have useful information. They are >> >> Mode Size Step >> >> Mode is whether the trust region is active; it is off when Newton is >> shown. >> >> Size is the radius of the trust region compared to a full Newton step, >> for instance 0.5 would mean only half the full radius. >> >> Step is the magnitude of the step taken compared to a full Pratt step. >> >> All mixer codes (other DFT as well) use a Taylor series expansion for the >> density change with some approximation for the Jacobian (see the mixer >> README & papers). MSEC3 & MSR1 use different Jacobian approximations, as >> did the old BROYD. Neglecting the higher-order terms is only valid for some >> total step magnitude, the trust-region radius which is the "Size" variable >> above. When Size is small the algorithm thinks these higher-order terms >> matter. (The mixer adjusts the trust-region radius depending upon how much >> the self-consistency is improving, which is very tricky, fuzzy coding and >> imperfect.) >> >> The numbers you sent indicate that the algorithm thinks everything is >> "fine". If Size is small (e.g. 0.05) and remains small that suggests a >> problem. The "Step" term can be small when :DIS is large, but should not be >> small near the solution. If it is large (2-3 or more) the algorithm thinks >> that there are soft modes present. >> >> --- >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> http://www.numis.northwestern.edu >> Corrosion in 4D http://MURI4D.numis.northwestern.edu >> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent >> Co-Editor, Acta Cryst A >> >> >> >> On Jan 26, 2017 05:02, "Luis Ogando" wrote: >> >> Dear Prof. Marks, >> >>Just for completeness, in the InP case I am using mBJ and I have >> checked that during the last 20 regular SCF cycles the steps are changing >> from >> >> :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 >> >> to >> >> :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED: 0.437 Newton 1.00 1.14 >> >>Thank you once more ! >>All the best, >>Luis >> * PS: Could you, please, clarify the meaning of the last two columns in >> the :MIX line ? >> >> 2017-01-26 8:18 GMT-02:00 Luis Ogando : >> >>> Dear Prof. Marks, >>> >>>Thank you very much for your answers ! I am pretty sure that your >>> "intuition" will save a lot of computation time ! >>>Just one last question: I have another system , a supercell formed by >>> 15 InP zinc blend cells along [111] (hexagonal representation of the cubic >>> lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" >>> axis. >>> Comparing the gaps of the >>> respective bulks and this supercell (same calculation parameters) , I >>> believe that the SCF cycle (here, it is not a lattice optimization) stopped >>> at a local minimum. >>> My question is : in this case >>> (regular SCF cycle and InP cells), would you change any of your previous >>> answers ? >>>Thank you again !! >>>All the best, >>> Luis >>> >>> >>> 2017-01-25 17:56 GMT-02:00 Laurence Marks : >>> Inlined is my intuition, which does not have to be completely right. On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: > Dear Prof. Marks (and Wien2k community), > >After a recent discussion about "difficult" optimizations in this > mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site > functional"), I would like ask you for an advice. >I have a system with: > * 5 rings with C, H and N atoms > * 100 atoms with P1 symmetry > * the rings are out of a plane > * vacuum along y and z >I know that this is a very hard optimization problem, so I would > like to kindly ask: > > 1) Do you believe that MSEC3a will work better than MSR1a in such a > case ? > I would switch to MSEC3a, use SLOW or
Re: [Wien] How to speed up a reliable optimization
N.B., the latest release has some additional controls that allow for a bit more control of the trust region, e.g. a maximum size. These are in the README, they are not in the user guide. They should only be used by experts for really nasty to converge problems. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jan 26, 2017 07:28, "Laurence Marks"wrote: > The last two (three) have useful information. They are > > Mode Size Step > > Mode is whether the trust region is active; it is off when Newton is shown. > > Size is the radius of the trust region compared to a full Newton step, for > instance 0.5 would mean only half the full radius. > > Step is the magnitude of the step taken compared to a full Pratt step. > > All mixer codes (other DFT as well) use a Taylor series expansion for the > density change with some approximation for the Jacobian (see the mixer > README & papers). MSEC3 & MSR1 use different Jacobian approximations, as > did the old BROYD. Neglecting the higher-order terms is only valid for some > total step magnitude, the trust-region radius which is the "Size" variable > above. When Size is small the algorithm thinks these higher-order terms > matter. (The mixer adjusts the trust-region radius depending upon how much > the self-consistency is improving, which is very tricky, fuzzy coding and > imperfect.) > > The numbers you sent indicate that the algorithm thinks everything is > "fine". If Size is small (e.g. 0.05) and remains small that suggests a > problem. The "Step" term can be small when :DIS is large, but should not be > small near the solution. If it is large (2-3 or more) the algorithm thinks > that there are soft modes present. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > > On Jan 26, 2017 05:02, "Luis Ogando" wrote: > > Dear Prof. Marks, > >Just for completeness, in the InP case I am using mBJ and I have > checked that during the last 20 regular SCF cycles the steps are changing > from > > :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 > > to > > :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED: 0.437 Newton 1.00 1.14 > >Thank you once more ! >All the best, >Luis > * PS: Could you, please, clarify the meaning of the last two columns in > the :MIX line ? > > 2017-01-26 8:18 GMT-02:00 Luis Ogando : > >> Dear Prof. Marks, >> >>Thank you very much for your answers ! I am pretty sure that your >> "intuition" will save a lot of computation time ! >>Just one last question: I have another system , a supercell formed by >> 15 InP zinc blend cells along [111] (hexagonal representation of the cubic >> lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" >> axis. >> Comparing the gaps of the >> respective bulks and this supercell (same calculation parameters) , I >> believe that the SCF cycle (here, it is not a lattice optimization) stopped >> at a local minimum. >> My question is : in this case >> (regular SCF cycle and InP cells), would you change any of your previous >> answers ? >>Thank you again !! >>All the best, >> Luis >> >> >> 2017-01-25 17:56 GMT-02:00 Laurence Marks : >> >>> Inlined is my intuition, which does not have to be completely right. >>> >>> On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando >>> wrote: >>> Dear Prof. Marks (and Wien2k community), After a recent discussion about "difficult" optimizations in this mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site functional"), I would like ask you for an advice. I have a system with: * 5 rings with C, H and N atoms * 100 atoms with P1 symmetry * the rings are out of a plane * vacuum along y and z I know that this is a very hard optimization problem, so I would like to kindly ask: 1) Do you believe that MSEC3a will work better than MSR1a in such a case ? >>> >>> I would switch to MSEC3a, use SLOW or reduce the GREED to 0.1 only if >>> you see indications of problems. If the system is a decent insulator and >>> the experimental positions are quite good you may have no problems. At the >>> end I would switch back to MSR1a certainly for a system with OH
Re: [Wien] How to speed up a reliable optimization
The last two (three) have useful information. They are Mode Size Step Mode is whether the trust region is active; it is off when Newton is shown. Size is the radius of the trust region compared to a full Newton step, for instance 0.5 would mean only half the full radius. Step is the magnitude of the step taken compared to a full Pratt step. All mixer codes (other DFT as well) use a Taylor series expansion for the density change with some approximation for the Jacobian (see the mixer README & papers). MSEC3 & MSR1 use different Jacobian approximations, as did the old BROYD. Neglecting the higher-order terms is only valid for some total step magnitude, the trust-region radius which is the "Size" variable above. When Size is small the algorithm thinks these higher-order terms matter. (The mixer adjusts the trust-region radius depending upon how much the self-consistency is improving, which is very tricky, fuzzy coding and imperfect.) The numbers you sent indicate that the algorithm thinks everything is "fine". If Size is small (e.g. 0.05) and remains small that suggests a problem. The "Step" term can be small when :DIS is large, but should not be small near the solution. If it is large (2-3 or more) the algorithm thinks that there are soft modes present. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jan 26, 2017 05:02, "Luis Ogando"wrote: Dear Prof. Marks, Just for completeness, in the InP case I am using mBJ and I have checked that during the last 20 regular SCF cycles the steps are changing from :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 to :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED: 0.437 Newton 1.00 1.14 Thank you once more ! All the best, Luis * PS: Could you, please, clarify the meaning of the last two columns in the :MIX line ? 2017-01-26 8:18 GMT-02:00 Luis Ogando : > Dear Prof. Marks, > >Thank you very much for your answers ! I am pretty sure that your > "intuition" will save a lot of computation time ! >Just one last question: I have another system , a supercell formed by > 15 InP zinc blend cells along [111] (hexagonal representation of the cubic > lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" > axis. > Comparing the gaps of the respective > bulks and this supercell (same calculation parameters) , I believe that the > SCF cycle (here, it is not a lattice optimization) stopped at a local > minimum. > My question is : in this case > (regular SCF cycle and InP cells), would you change any of your previous > answers ? >Thank you again !! >All the best, > Luis > > > 2017-01-25 17:56 GMT-02:00 Laurence Marks : > >> Inlined is my intuition, which does not have to be completely right. >> >> On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: >> >>> Dear Prof. Marks (and Wien2k community), >>> >>>After a recent discussion about "difficult" optimizations in this >>> mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site >>> functional"), I would like ask you for an advice. >>>I have a system with: >>> * 5 rings with C, H and N atoms >>> * 100 atoms with P1 symmetry >>> * the rings are out of a plane >>> * vacuum along y and z >>>I know that this is a very hard optimization problem, so I would like >>> to kindly ask: >>> >>> 1) Do you believe that MSEC3a will work better than MSR1a in such a case >>> ? >>> >> >> I would switch to MSEC3a, use SLOW or reduce the GREED to 0.1 only if you >> see indications of problems. If the system is a decent insulator and the >> experimental positions are quite good you may have no problems. At the end >> I would switch back to MSR1a certainly for a system with OH as the >> positions of the hydrogens can be quite soft. It can take quite some time >> to get the rotations of the OH bond distance right as Wien2k uses cartesian >> coordinates not polars. Which of the 3 is best -- I am not sure. >> >>> >>> 2) Do you recommend using -it, -vec2pratt and -noHinv options with >>> run_lapw ? >>> >> >> I use -it -noHinv -vec2pratt. Sometimes you need to do an occasional full >> diagonalization (touch .fulldiag) as the iterative method is less stable >> (it adds a little noise). In my personal version I have added back the old >> -itn option so this is done automatically every few steps. >> >>> >>> 3) Should I reduce TRUST to 0.5 (I am using LDA and experimental values >>> for the initial atomic positions) ? >>> >> >> Probably not. TRUST 0.5 would be if it is taking much too
Re: [Wien] Error while using mBJ in version Wien2k 14.2
The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ). In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script. The updates page [1] shows that init_mbj_lapw was updated in WIEN2k 16.1. Thus, it is recommended to upgrade your WIEN2k version to 16.1. If you upgrade, in the WIEN2k 16.1 usersguide [2], the keywords for indxc are given under section 7.1.3 on page 111, and the use of init_mbj_lapw is described under section "4.5.10 modified Becke-Johnson potential (mBJ) for band gaps" on page 56. If not, refer to the WIEN2k 14.2 usersguide in your SRC folder and look for the corresponding information. [1] http://susi.theochem.tuwien.ac.at/reg_user/updates/ [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf On 1/26/2017 2:26 AM, GM RAI wrote: Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ 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] How to speed up a reliable optimization
A clarification on some terms/types. For certain -eece and probably also +U can stop at what should be called "traps". This is when :DIS and the plane waves (:PLA) are self-consistent, but :MV is not. You can also have a trap where :DIS is small but :PLA is not, and if you start from a converged density but the forces are large. The latest mixer does a better job of escaping these traps. I would not be surprised to find that there are published results which are really traps. (Not just with Wien2k, with other DFT codes as well.) Local minima are "real" and "right". Wien2k (and most other codes) will stop at local minima, only a few search for the global minimum. For certain one can have local minima for spin states; it is not impossible to have local minima for atomic positions. MSR1(a) can escape from small traps, i.e. ones which are only present for a small range of densities/positions. Sometimes small traps are due to noise in the algorithms. Your InP case could find a local minimum, or a trap. Traps you can check by looking to see if terms in addition to :DIS are converged. mBJ is a special case that I don't understand -- I have not worked with it enough to know if it has traps. I also don't know if the forces with mBJ can be trusted. From some simple tests I did I suspect that they can't, but I am not certain. To escape a trap or a small local minimum you don't want to add SLOW, decrease the GREED etc. -- use the larger default parameters. To escape true local minima (spin or positions) you have to change to a new starting point that is outside the radius of convergence (in spin/position/density space) of your earlier calculation. There are some emails on the list about changing spin states by hand. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jan 26, 2017 04:18, "Luis Ogando"wrote: Dear Prof. Marks, Thank you very much for your answers ! I am pretty sure that your "intuition" will save a lot of computation time ! Just one last question: I have another system , a supercell formed by 15 InP zinc blend cells along [111] (hexagonal representation of the cubic lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" axis. Comparing the gaps of the respective bulks and this supercell (same calculation parameters) , I believe that the SCF cycle (here, it is not a lattice optimization) stopped at a local minimum. My question is : in this case (regular SCF cycle and InP cells), would you change any of your previous answers ? Thank you again !! All the best, Luis 2017-01-25 17:56 GMT-02:00 Laurence Marks : > Inlined is my intuition, which does not have to be completely right. > > On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: > >> Dear Prof. Marks (and Wien2k community), >> >>After a recent discussion about "difficult" optimizations in this >> mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site >> functional"), I would like ask you for an advice. >>I have a system with: >> * 5 rings with C, H and N atoms >> * 100 atoms with P1 symmetry >> * the rings are out of a plane >> * vacuum along y and z >>I know that this is a very hard optimization problem, so I would like >> to kindly ask: >> >> 1) Do you believe that MSEC3a will work better than MSR1a in such a case ? >> > > I would switch to MSEC3a, use SLOW or reduce the GREED to 0.1 only if you > see indications of problems. If the system is a decent insulator and the > experimental positions are quite good you may have no problems. At the end > I would switch back to MSR1a certainly for a system with OH as the > positions of the hydrogens can be quite soft. It can take quite some time > to get the rotations of the OH bond distance right as Wien2k uses cartesian > coordinates not polars. Which of the 3 is best -- I am not sure. > >> >> 2) Do you recommend using -it, -vec2pratt and -noHinv options with >> run_lapw ? >> > > I use -it -noHinv -vec2pratt. Sometimes you need to do an occasional full > diagonalization (touch .fulldiag) as the iterative method is less stable > (it adds a little noise). In my personal version I have added back the old > -itn option so this is done automatically every few steps. > >> >> 3) Should I reduce TRUST to 0.5 (I am using LDA and experimental values >> for the initial atomic positions) ? >> > > Probably not. TRUST 0.5 would be if it is taking much too large steps > which tends (in my experience) to occur more with soft electronic modes > such as one has with d and f electrons. > >> >> 4) Should I use SLOW in
Re: [Wien] Error while using mBJ in version Wien2k 14.2
In Wien2k_14.2 version The following procedure sets automatically mBJ calculation: save your pbe/lda scf calculation and then follow below steps: 1. init_mbj_lapw 2. run_lapw -p -i 1 -NI 3. save_lapw -d "name_of_yr_DIR" 4. init_mbj_lapw 5. select option:0/1/2/3 as you want. edit case.inm and replace MSR1 to PRATT however in the 14.2 we do not need to change this or You may run few scf cycles with PRATT scheme and then set MSR1 in case.inm back and run scf as usual. 6. run_lapw -p with PRATT few SCF cycle 7. setback MSR1 in case.inm 8. run_lapw . Regards Bhamu On Thu, Jan 26, 2017 at 2:56 PM, GM RAIwrote: > Dear Wien2k user > > In Wien2k version 11, while applying mBJ method, during SCF.in0, we > usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we > are unable to locate 5 or 28. > > Kindly help, it would be a great help. > > -- > Dr. G. Murtaza > Assistant Professor > Centre for Advanced Studies in Physics, 1-Church road > G.C University, Lahore, Pakistan. > Mobile# +92-3214263536 > Office# +92(42)99210938, Ext. 120 > > ___ > 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
Re: [Wien] How to speed up a reliable optimization
Dear Prof. Marks, Just for completeness, in the InP case I am using mBJ and I have checked that during the last 20 regular SCF cycles the steps are changing from :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 to :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED: 0.437 Newton 1.00 1.14 Thank you once more ! All the best, Luis * PS: Could you, please, clarify the meaning of the last two columns in the :MIX line ? 2017-01-26 8:18 GMT-02:00 Luis Ogando: > Dear Prof. Marks, > >Thank you very much for your answers ! I am pretty sure that your > "intuition" will save a lot of computation time ! >Just one last question: I have another system , a supercell formed by > 15 InP zinc blend cells along [111] (hexagonal representation of the cubic > lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" > axis. > Comparing the gaps of the respective > bulks and this supercell (same calculation parameters) , I believe that the > SCF cycle (here, it is not a lattice optimization) stopped at a local > minimum. > My question is : in this case > (regular SCF cycle and InP cells), would you change any of your previous > answers ? >Thank you again !! >All the best, > Luis > > > 2017-01-25 17:56 GMT-02:00 Laurence Marks : > >> Inlined is my intuition, which does not have to be completely right. >> >> On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: >> >>> Dear Prof. Marks (and Wien2k community), >>> >>>After a recent discussion about "difficult" optimizations in this >>> mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site >>> functional"), I would like ask you for an advice. >>>I have a system with: >>> * 5 rings with C, H and N atoms >>> * 100 atoms with P1 symmetry >>> * the rings are out of a plane >>> * vacuum along y and z >>>I know that this is a very hard optimization problem, so I would like >>> to kindly ask: >>> >>> 1) Do you believe that MSEC3a will work better than MSR1a in such a case >>> ? >>> >> >> I would switch to MSEC3a, use SLOW or reduce the GREED to 0.1 only if you >> see indications of problems. If the system is a decent insulator and the >> experimental positions are quite good you may have no problems. At the end >> I would switch back to MSR1a certainly for a system with OH as the >> positions of the hydrogens can be quite soft. It can take quite some time >> to get the rotations of the OH bond distance right as Wien2k uses cartesian >> coordinates not polars. Which of the 3 is best -- I am not sure. >> >>> >>> 2) Do you recommend using -it, -vec2pratt and -noHinv options with >>> run_lapw ? >>> >> >> I use -it -noHinv -vec2pratt. Sometimes you need to do an occasional full >> diagonalization (touch .fulldiag) as the iterative method is less stable >> (it adds a little noise). In my personal version I have added back the old >> -itn option so this is done automatically every few steps. >> >>> >>> 3) Should I reduce TRUST to 0.5 (I am using LDA and experimental values >>> for the initial atomic positions) ? >>> >> >> Probably not. TRUST 0.5 would be if it is taking much too large steps >> which tends (in my experience) to occur more with soft electronic modes >> such as one has with d and f electrons. >> >>> >>> 4) Should I use SLOW in case.inm ? >>> >> >> See my answer to 1) >> >>> >>>Many thanks in advance. >>>All the best, >>> Luis >>> >>> >> >> >> -- >> 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 ; Corrosion in 4D: >> MURI4D.numis.northwestern.edu >> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen >> t >> Co-Editor, Acta Cryst A >> >> ___ >> 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/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to speed up a reliable optimization
Dear Prof. Marks, Thank you very much for your answers ! I am pretty sure that your "intuition" will save a lot of computation time ! Just one last question: I have another system , a supercell formed by 15 InP zinc blend cells along [111] (hexagonal representation of the cubic lattice) and 3 InP wurtzite cells. They are aligned along the hexagonal "c" axis. Comparing the gaps of the respective bulks and this supercell (same calculation parameters) , I believe that the SCF cycle (here, it is not a lattice optimization) stopped at a local minimum. My question is : in this case (regular SCF cycle and InP cells), would you change any of your previous answers ? Thank you again !! All the best, Luis 2017-01-25 17:56 GMT-02:00 Laurence Marks: > Inlined is my intuition, which does not have to be completely right. > > On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: > >> Dear Prof. Marks (and Wien2k community), >> >>After a recent discussion about "difficult" optimizations in this >> mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site >> functional"), I would like ask you for an advice. >>I have a system with: >> * 5 rings with C, H and N atoms >> * 100 atoms with P1 symmetry >> * the rings are out of a plane >> * vacuum along y and z >>I know that this is a very hard optimization problem, so I would like >> to kindly ask: >> >> 1) Do you believe that MSEC3a will work better than MSR1a in such a case ? >> > > I would switch to MSEC3a, use SLOW or reduce the GREED to 0.1 only if you > see indications of problems. If the system is a decent insulator and the > experimental positions are quite good you may have no problems. At the end > I would switch back to MSR1a certainly for a system with OH as the > positions of the hydrogens can be quite soft. It can take quite some time > to get the rotations of the OH bond distance right as Wien2k uses cartesian > coordinates not polars. Which of the 3 is best -- I am not sure. > >> >> 2) Do you recommend using -it, -vec2pratt and -noHinv options with >> run_lapw ? >> > > I use -it -noHinv -vec2pratt. Sometimes you need to do an occasional full > diagonalization (touch .fulldiag) as the iterative method is less stable > (it adds a little noise). In my personal version I have added back the old > -itn option so this is done automatically every few steps. > >> >> 3) Should I reduce TRUST to 0.5 (I am using LDA and experimental values >> for the initial atomic positions) ? >> > > Probably not. TRUST 0.5 would be if it is taking much too large steps > which tends (in my experience) to occur more with soft electronic modes > such as one has with d and f electrons. > >> >> 4) Should I use SLOW in case.inm ? >> > > See my answer to 1) > >> >>Many thanks in advance. >>All the best, >> Luis >> >> > > > -- > 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 ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > ___ > 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
Re: [Wien] d-eg orbitals are not effected by applying Ueff
25.01.2017 20:43, venkatesh chandragiri wrote: I want to explain the negative temperature co-efficient of Co50Ga50 alloy using DFT. For this, I have run the SCF calculation using experimental XRD parameters with simple spin polarized case. I am not familiar with this problem so very quick and maybe wrong comment: the substance looks magnetic, some papers in a search say about magnetic properties and "giant" Co magnetic moment. You show nonmagnetic DOS, though made spin polarized. Maybe this is a reason why you cannot obtain the gap? I'd start from a search on earlier calculations of the system. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] Error while using mBJ in version Wien2k 14.2
Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ 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