Re: [Wien] Supercell calculation with DFT+U potential
The files are probably correct. The statement: "I get lapw1 error" is not enough. Nobody can help with such a statement. We need more details. Am 02.05.2023 um 08:01 schrieb Murat Aycibin: Dear Wien2k User I like to perform supercell calculation with DFT+U. I have built supercell of CuO and replaced one of Cu with Y. After that, I rearranged case.inorb and case.indm file like following 1 48 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 .. 0 0 r-index, (l,s)index First 47 atoms are Cu and 96 atom is Y element. When ı perform SCF ı get Lapw1 error. The fies are correct or what should I do? -- Doc Dr. Murat Aycibin Mersin Universitesi Fizik Bolumu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] Supercell calculation with DFT+U potential
Dear Wien2k User I like to perform supercell calculation with DFT+U. I have built supercell of CuO and replaced one of Cu with Y. After that, I rearranged case.inorb and case.indm file like following 1 48 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 12 1 2 13 1 2 14 1 2 15 1 2 16 1 2 17 1 2 18 1 2 19 1 2 20 1 2 21 1 2 22 1 2 23 1 2 24 1 2 25 1 2 26 1 2 27 1 2 28 1 2 29 1 2 30 1 2 31 1 2 32 1 2 33 1 2 34 1 2 35 1 2 36 1 2 37 1 2 38 1 2 39 1 2 40 1 2 41 1 2 42 1 2 43 1 2 44 1 2 45 1 2 46 1 2 47 1 2 96 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.52 0.00U J (Ry) Note: you can also use U_eff = U-J and J=0 0.52 0.00U J 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 And case.indm is -12. Emin cutoff energy 48 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 ditto for 2nd atom, repeat NATOM times 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 12 1 2 13 1 2 14 1 2 15 1 2 16 1 2 17 1 2 18 1 2 19 1 2 20 1 2 21 1 2 22 1 2 23 1 2 24 1 2 25 1 2 26 1 2 27 1 2 28 1 2 29 1 2 30 1 2 31 1 2 32 1 2 33 1 2 34 1 2 35 1 2 36 1 2 37 1 2 38 1 2 39 1 2 40 1 2 41 1 2 42 1 2 43 1 2 44 1 2 45 1 2 46 1 2 47 1 2 96 1 2 0 0 r-index, (l,s)index First 47 atoms are Cu and 96 atom is Y element. When ı perform SCF ı get Lapw1 error. The fies are correct or what should I do? -- Doc Dr. Murat Aycibin Mersin Universitesi Fizik Bolumu ___ 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] supercell with 100 atoms
Dear WIEN2k developers and users,Hi!I have run a small supercell with 30 atoms using the workstation with 16 cpu and 32 GB RAM ,and everything was fine including the relaxation of the atoms without any problem ,but for huge supercell with 100 atoms ,I have submitted a job for the relaxation of the atoms in the supercell since 25 days ago and still running(the forces on the atoms are not yet converged even getting smaller and smaller ,some of the atoms have been converged for less than 1 mRy/a.u and others not ). Am I moving in the right path?The following is the procedure:1- Initialize the calculation2- run scf cycle(without optimize positions) and -fc 1 3- save_lapw initial_structure4- run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inm Everything was fine for 30 atoms supecell. For the 100 atoms supercell ,the procedure was as follows:1- Initialize the calculation2- run scf cycle(without optimze positions) and -fc 1 After this I got in cycle 4 ETEST: 19.17025568 CTEST: 12.3041727 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat ‘.in.tmp’: No such file or directory To get rid of this error I have followed the procedure in the WIEN2k-FAQ: The SCF cycle fails after a few iterations as:1. remove the broyden and the scf files(rm *.broy* case.scf)2. generate a new starting density(x dstart)3.reduce the mixing parameter from 0.2 to 0.1 in case.inm and change to PRATT-mixing.4. restart the scf(run_lapw -fc -p 10) instead of 1 mRy/a.u. After 10 cycles the force is converged Finally, I have run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inmThe job is still running since 25 days ago.( I have used 10 kpts in IBZ).Another job has been submitted with 6 kpts in IBZ and still running since two weeks ago..I want to make sure that I am using the correct procedure or not.Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed ___ 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] supercell calculation not converging
Dear Lyudmila and WIEN2k users, I have checked again upto 64 iterations. I am also sending the following as asked by you: [saurabh@saurabh FeU]$ grep :ENE *scf :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.39217626 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159086.09610878 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159085.32936007 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21468382 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.48594698 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87845963 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.01676980 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.70706329 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.62386635 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159090.02281261 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32506291 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.76083777 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.93957126 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38357283 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.15093521 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.93271198 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.17281432 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.19637849 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.49787852 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.68133554 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.15574792 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.20508811 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31031518 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21978232 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38466238 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29712324 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33311794 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29393245 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35667366 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30180829 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.26393691 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30822985 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87669413 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31124152 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34341363 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.89826789 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29702820 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.88481686 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.71943133 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31318555 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31177923 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.73110585 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31221926 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31977537 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32276539 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33717281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34003892 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35024630 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33780843 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34748748 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34434571 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34328455 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92136281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92127435 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34231076 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92218172 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75525562 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33716727 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33677992 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33732900 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134 [saurabh@saurabh FeU]$ grep :DIS *scf :DIS : CHARGE DISTANCE ( 1.3414096 for atom2 spin 2) 2.5776712 :DIS : CHARGE DISTANCE ( 1.2215741 for atom2 spin 2) 1.7740714 :DIS : CHARGE DISTANCE ( 0.8319822 for atom1 spin 2) 1.6414840 :DIS : CHARGE DISTANCE ( 1.7356160 for atom5 spin 2) 1.7393034 :DIS : CHARGE DISTANCE ( 1.6453278 for atom4 spin 2) 1.5403896 :DIS : CHARGE DISTANCE ( 2.1658827 for atom3 spin 2) 1.6180771 :DIS : CHARGE DISTANCE ( 1.4972598 for atom1 spin 2) 1.2023827 :DIS : CHARGE DISTANCE ( 3.9107567 for atom1 spin 1) 1.3653936 :DIS : CHARGE DISTANCE ( 2.0693849 for atom1 spin 2) 0.7523788 :DIS : CHARGE DISTANCE ( 3.1500201 for atom2 spin 2) 0.9551562 :DIS : CHARGE DISTANCE
Re: [Wien] supercell calculation not converging
On 06.03.2015 13:45, saurabh samant wrote: :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134 :DIS : CHARGE DISTANCE ( 1.3414096 for atom2 spin 2) 2.5776712 ... :DIS : CHARGE DISTANCE ( 0.3356179 for atom1 spin 2) 0.015 Well, you can see that there really exists a convergence which is rather slow, but not surprising, taking into account a large cell. 1) you are to know which *WARNING** there is? and if it can be neglected. 2) why there are jumps in energy, maybe it's because of the *WARNING**, or it is still low convergence, or, my opinion, that this can be because of only 1 k-point. Better make first iterations with a smaller RKmax, and later switch on higher one. You'll save time. 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
Re: [Wien] supercell calculation not converging
On 03.03.2015 10:56, Lyudmila Dobysheva wrote: I meant: grep :DIS *scf grep :ENE *scf grep :MMI001 *scf grep :MMI005 *scf 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
Re: [Wien] supercell calculation not converging
On 02.03.2015 23:37, saurabh samant wrote: Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many iterations. How many iterations? Better make grep :ENE *scf grep :ENE *scf grep :MMI001 *scf grep :MMI005 *scf and send them. For such a large system, I'd prefer to start from lower RKmax (maybe 6, 6.5), though take a little larger number of k-points, not one k-point. 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] supercell calculation not converging
Dear WIEN2k users, Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many iterations. Plz give any suggestions regarding this. I am also sending dayfile of first few iterations. With regards, Saurabh Samant FeU.struct Description: Binary data FeU.dayfile Description: Binary data ___ 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] Supercell structure co-ordinates are different in Wien2k and PHON
On 04.12.2014 01:22, venkatesh chandragiri wrote: The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON programs. For Wien2k, depending on the selection of the output lattice (FCC, BCC, primitive), the number of atoms would change. For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms. I have a feeling that some misunderstanding exists here: all three variants of WIEN2k contain 96 atoms (which is correct), your SPOSCAR file contains only positions which correspond to iron atoms in the FE2VAl.struct file. No information on the type of atoms is in the SPOSCAR file at all. Start from this - here is something wrong, and then think about symmetry P1 also. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.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
Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON
Yes, if you use the cell with 12 (NONEQUIV.ATOMS !) and split the position of one of the Fe atoms it's ok thus you can move one of the V, AL and Fe atoms each independent of their equilibrium positions In the same way you may split the position of one of the Fe atoms in the larger supercells. (It's not a preferential method to do that by hand in the struct files) The cell has indeed not 12 but 16 atoms (the 4 iron atoms appear twice), that is, it has 12 inequivalent positions occupied by overall 16 atoms. If you start withthe structure in space group F m-3m (225) a) and make a 1x1x1 supercell with F lattice (result is a cell with 4 positions) and afterwards from this a 1x1x1 cell with P lattice you will have the cell with 16 inequivalent atoms. b) and make a 2x2x2 supercell with P lattice you will have the cell with 96 inequivalent atoms (again all Fe appear twice). c) and make a 1x1x1 supercell with F lattice and afterwards a 2x2x2 supercell with P lattice you will have the cell with 128 inequivalent atoms. (use sgroup to check that it finds back your initial structure, in all cases) I guess the use of the P, F, and B lattices is not realy intuitive. Example: The primitive cell of the Fe2VAl compound is fcc with a basis of 4 atoms (in the detailed F m-3m space group (225) you have only 3 independent atoms occupying the 4a, 4b, 8c positions, 4+4+8=16) in the fcc lattice you need, however, to occupy 4 positions with the 4 atoms (2+1+1), those positions are: 0,0,0, 1/4,1/4,1/4, 1/2,1/2,1/2, and 3/4,3/4,3/4,3/4 ! (note: this corresponds in 216 for example to 4a, 4b, 4c, 4d) the primitive cell has not a cubic shape but it is rhombohedral with a1=a2=a3 = ac/sqrt(2) and alpha=beta=gamma=60°, where ac is the lattice constant of the cube. (Try it, use a P lattice with those parameters and the 4 positions occupied and you will see that sgroup finds F m-3m, with the 3 iequivalent positions occupied) We learn: NONEQUIV.ATOMS means NONEQUIValent POSITIONS but not number of atoms in the cell. My remark on P1 was that you cannot use the 12 atoms cell directly but the one with 16 atoms produced by (a) (this is a setup in P1 symmetry). There is no need to have P1 before running supercell, see above. If you keep the atoms in the high symmetry positions then the forces will be Zero (did you ever check youre output and its meaning ?) To find the forces you need to move the inequivalent atoms one by one from their equilibrium positions to calculate the forces. (I would not do that by hand but its a good thing to play with and to see whats going on with symmetry and forces.) These forces can then be used to calculate the phonons. (by the way, don't use mini positions or MSR1a, then the forces will again be zero, hopefully, otherwise youre structure is not stable)) Note: I did not check if besides the monoclinic space group P m (6) something orthorhombic may also describe the output of 1x1x1 supercell for P lattice. It is interesting to note that the structure can also be described by the primitive cubic space group P m-3m and occupying the 8g (Fe), 1b, 3a (V) and 1a, 3c (Al) positions (this are 5 independent positions). (also interesting , this does not work directly with P, use 221 and save it, then change to P, structgen in W2web tells Error - incorrect space group symbol, just continue and sgroup finds again F m-3m) We learn: P is not equal to P, unfortunately. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von venkatesh chandragiri [venkyphysicsi...@gmail.com] Gesendet: Freitag, 5. Dezember 2014 05:22 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON Dear Dr.Gerhard Thanks for your quick answer. According to you, I should start with P1 cell, which could also obtained by splitting the atomic positions of Fe-atoms of this pm(6) space group (12 atoms). Further, In your mail, I have seen the statement For Phonon calculations one would need the P 1 cell, otherwise one moves (in certain cases) 2 or more atoms at once out of there equilibrium positions (here Fe atoms) Can please, elaborate it (why one needs P1 cell as starting structure (before doing supercell)) for phonon calculations...why the atoms go out of their equilibrium positions, if i start with other than P1 symmetry. Thanking you and looking forward to your answers Sincerely, Ch. Venkatesh
Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON
On 05.12.2014 15:28, Fecher, Gerhard wrote: c) and make a 1x1x1 supercell with F lattice and afterwards a 2x2x2 supercell with P lattice you will have the cell with 128 inequivalent atoms. On 05.12.2014 12:20, Lyudmila Dobysheva wrote: variants of WIEN2k contain 96 atoms (which is correct), Yes, this is wrong in my letter. The wien2k file contains overall 128 atoms (16x2x2x2), but your SPOSCAR file contains only positions which correspond to iron atoms in the FE2VAl.struct file. and not all positions of Fe atoms are given there. Something wrong happened when you made the SPOSCAR file. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.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
Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON
I am not familar with VASP and this is the Wien2k Forum here, but I know that there is no need to give the name of the atoms in POSCAR the line 16 16 16 means 16 atoms of the first kind 16 of the scond and 16 of the third and there are 3 times 16 positions in the list and the lattice is cubic primitive as seen from the matrix the result is something like XYZ instead of X2YZ I guess PHON gave the correct answer on the wrong question. (Remember, the ERROR is always sitting 30 cm (1ft. for Americans) in front of your monitor ;-) I like much more to use the correct space groups then to give the matrix by hand. Phonophy suggest for Wien2k to use P 1 in cases where the construction of the Hellman Feynman forces failes. I have only experience with Wien2k and Phonon of Parlinsky and had no problems with the produced struct files with different superstructure sizes. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila Dobysheva [lyuk...@mail.ru] Gesendet: Freitag, 5. Dezember 2014 09:20 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON On 04.12.2014 01:22, venkatesh chandragiri wrote: The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON programs. For Wien2k, depending on the selection of the output lattice (FCC, BCC, primitive), the number of atoms would change. For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms. I have a feeling that some misunderstanding exists here: all three variants of WIEN2k contain 96 atoms (which is correct), your SPOSCAR file contains only positions which correspond to iron atoms in the FE2VAl.struct file. No information on the type of atoms is in the SPOSCAR file at all. Start from this - here is something wrong, and then think about symmetry P1 also. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.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 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] Supercell structure co-ordinates are different in Wien2k and PHON
Dear Dr.Gerhard Thanks for your quick answer. According to you, I should start with P1 cell, which could also obtained by splitting the atomic positions of Fe-atoms of this pm(6) space group (12 atoms). Further, In your mail, I have seen the statement *For Phonon calculations one would need the P 1 cell, otherwise one moves (in certain cases) 2 or more atoms at once out of there equilibrium positions (here Fe atoms)* Can please, elaborate it (why one needs P1 cell as starting structure (before doing supercell)) for phonon calculations...why the atoms go out of their equilibrium positions, if i start with other than P1 symmetry. Thanking you and looking forward to your answers Sincerely, Ch. 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] Supercell structure co-ordinates are different in Wien2k and PHON
Dear Sir, I have planned to carry out the Phonon density of states analysis of alloy with a cubic structure. The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON programs. For Wien2k, depending on the selection of the output lattice (FCC, BCC, primitive), the number of atoms would change. For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms. In PHON, generation of 2x2x2 supercell gives SPOSCAR file that contained 48 atomic positions. Hence, I decided to use BCC output super cell stuct file generated from Wien2k for Force calculation. But, the generated positional co-ordinates are not matches with the PHON one for some of the atoms. Please, have a look of the both structure files attached to this mail. Now, I was stuck with which structure file have to use for Force minimization. Hence, kindly guide me to proceed further. thanking you and looking forward to your reply Sincerely, Ch. Venkatesh, C/o. Prof. V. Srinivas, Department of Physics IIT Madras Fe2VAl.struct Description: Binary data SPOSCAR Description: Binary data ___ 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] Supercell structure co-ordinates are different in Wien2k and PHON
The 12 atoms cell is obviously not the P 1 (space group 1) but P m (space group 6) cell I do not know why the supercell program keeps mirror operations. Is there a wanted or necessary reason for this behaviour ? It is easy to check that the P 1 cell contains 16 atoms (sgroup finds F m-3m with 8c, 4b, and 4a occupied). (It seems that superstruct has a problem with the 8c position) For Phonon calculations one would need the P 1 cell, otherwise one moves (in certain cases) 2 or more atoms at once out of there equilibrium positions (here Fe atoms) A workaround for the present case would be to start with the structure set up inm F -43m (216), in that case, superstruct delivers P 1 ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von venkatesh chandragiri [venkyphysicsi...@gmail.com] Gesendet: Mittwoch, 3. Dezember 2014 22:22 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON Dear Sir, I have planned to carry out the Phonon density of states analysis of alloy with a cubic structure. The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON programs. For Wien2k, depending on the selection of the output lattice (FCC, BCC, primitive), the number of atoms would change. For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms. In PHON, generation of 2x2x2 supercell gives SPOSCAR file that contained 48 atomic positions. Hence, I decided to use BCC output super cell stuct file generated from Wien2k for Force calculation. But, the generated positional co-ordinates are not matches with the PHON one for some of the atoms. Please, have a look of the both structure files attached to this mail. Now, I was stuck with which structure file have to use for Force minimization. Hence, kindly guide me to proceed further. thanking you and looking forward to your reply Sincerely, Ch. Venkatesh, C/o. Prof. V. Srinivas, Department of Physics IIT Madras ___ 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] Supercell
Dear, I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I have done the initilization. Just after xnn and view output, the code request:* Use new struct-file: yes* *no* Here..What I can choose ?? Me, I have chosen* NO* , then I changed the space groupe after a warning after x sgroup . I want know if my steps are correct??? Knowing that even if I use the new struct file ( choosing *YES*), the warning after x sgroup remains and the changing of space groupe is always asked. Can someone helps me please ? Best Regards ___ 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] Supercell
I suggest you accept ALL changes (after nn AND after sgroup) On 04/16/2014 11:25 AM, ben amara imen wrote: Dear, I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I have done the initilization. Just after xnn and view output, the code request:*Use new struct-file: yes* *no* Here..What I can choose ?? Me, I have chosen*NO* , then I changed the space groupe after a warning after x sgroup . I want know if my steps are correct??? Knowing that even if I use the new struct file ( choosing *YES*), the warning after x sgroup remains and the changing of space groupe is always asked. Can someone helps me please ? Best Regards ** ___ 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] Supercell calculation dilemma with WIEN2k_12
Thank you very much, Laurence, for your help! What puzzles me most is why the new version even does not allow me to run lapw0 or at least give me the option to modify the dimension, which is disappointing. BTW, congratulations on your Nature paper. Best regards, Guoping On Wed, 29 May 2013, Laurence Marks wrote: For a system like this you need to be using mpi. Depending upon how patient you are and the cores available to you somewhere in the range of 16-64 cores. You will never get anywhere otherwise. On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang gpzh...@femto.indstate.edu wrote: Dear Peter and Wien2k users, (Many thanks for your help for my previous questions!) I was trying to do a supercell calculation (60 atoms) within 28x28x28 (Angstrom^3), half of which is vacuum. Here are some of the questions that I have. (To be sure, I have searched all the previous 110 emails on this topic, but failed to notice any solutions to this, except a nice comment on the formation energy by Dr. Stefaan Cottenier.) (1) Problems with the new WIEN2k. x lapw0 complains the insufficient memory like this, forrtl: severe (41): insufficient virtual memory This does not happen in the old wien. So my question is whether I can change some parameters in SRC_lapw0, so at least x lapw0 runs. (2) Problems with the old WIEN2k. Since the new version does not work, I tried to use the older version, which worked well, but there is a problem with RKM. Due to the limit set by NMATMAX (=1), the RKM is now truncated to 3.24. To test the vacuum thickness effect, I have to increase the thickness, but this further reduces RKM to an even smaller value. Since I am mostly interested in unoccupied states several eV above Ef, this casts doubts on the wien results. (After I compared it with Gaussian results, I found that APW calculation gives wrong symmetry splitting in those unoccupied states, but LAPW is ok). I really appreciate it if you could give me some suggestions how to get the results accurately for such a big system. If you need additional information, Many thanks in advance! Best regards, Guoping ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien 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] Supercell calculation dilemma with WIEN2k_12
What puzzles me most is why the new version even does not allow me to run lapw0 or at least give me the option to modify the dimension, which is disappointing. You can probably play with the FFT settings in case.in0 to get it running. But the risk is high that the result will not be sufficiently accurate. Stefaan ___ 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] Supercell calculation dilemma with WIEN2k_12
Dear Peter and Wien2k users, (Many thanks for your help for my previous questions!) I was trying to do a supercell calculation (60 atoms) within 28x28x28 (Angstrom^3), half of which is vacuum. Here are some of the questions that I have. (To be sure, I have searched all the previous 110 emails on this topic, but failed to notice any solutions to this, except a nice comment on the formation energy by Dr. Stefaan Cottenier.) (1) Problems with the new WIEN2k. x lapw0 complains the insufficient memory like this, forrtl: severe (41): insufficient virtual memory This does not happen in the old wien. So my question is whether I can change some parameters in SRC_lapw0, so at least x lapw0 runs. (2) Problems with the old WIEN2k. Since the new version does not work, I tried to use the older version, which worked well, but there is a problem with RKM. Due to the limit set by NMATMAX (=1), the RKM is now truncated to 3.24. To test the vacuum thickness effect, I have to increase the thickness, but this further reduces RKM to an even smaller value. Since I am mostly interested in unoccupied states several eV above Ef, this casts doubts on the wien results. (After I compared it with Gaussian results, I found that APW calculation gives wrong symmetry splitting in those unoccupied states, but LAPW is ok). I really appreciate it if you could give me some suggestions how to get the results accurately for such a big system. If you need additional information, Many thanks in advance! Best regards, Guoping ___ 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] Supercell calculation dilemma with WIEN2k_12
For a system like this you need to be using mpi. Depending upon how patient you are and the cores available to you somewhere in the range of 16-64 cores. You will never get anywhere otherwise. On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang gpzh...@femto.indstate.edu wrote: Dear Peter and Wien2k users, (Many thanks for your help for my previous questions!) I was trying to do a supercell calculation (60 atoms) within 28x28x28 (Angstrom^3), half of which is vacuum. Here are some of the questions that I have. (To be sure, I have searched all the previous 110 emails on this topic, but failed to notice any solutions to this, except a nice comment on the formation energy by Dr. Stefaan Cottenier.) (1) Problems with the new WIEN2k. x lapw0 complains the insufficient memory like this, forrtl: severe (41): insufficient virtual memory This does not happen in the old wien. So my question is whether I can change some parameters in SRC_lapw0, so at least x lapw0 runs. (2) Problems with the old WIEN2k. Since the new version does not work, I tried to use the older version, which worked well, but there is a problem with RKM. Due to the limit set by NMATMAX (=1), the RKM is now truncated to 3.24. To test the vacuum thickness effect, I have to increase the thickness, but this further reduces RKM to an even smaller value. Since I am mostly interested in unoccupied states several eV above Ef, this casts doubts on the wien results. (After I compared it with Gaussian results, I found that APW calculation gives wrong symmetry splitting in those unoccupied states, but LAPW is ok). I really appreciate it if you could give me some suggestions how to get the results accurately for such a big system. If you need additional information, Many thanks in advance! Best regards, Guoping ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] supercell warning
The problem is with the symmetry of the supercell you created. You must have chosen 2x1x1 or 1x1x2 supercell here. So you need to remember that after doubling the lattice parameters, the space group and point group symmetries also changes. It means that while doing sgroup during initialization the program will find new spacegroup (which is not 225 anymore), and the wyckoff positions of the atoms in your unitcell will be classified under that spacegroup. That is why the multiplicity changes. Its of no harm to accept it as Prof Blaha suggested, or else you can rename all atoms with different index and can continue with space group P1 ( your multiplicity all other stuff will remain unchanged in that case). Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130309/eab40c0f/attachment.htm
[Wien] supercell warning
[Wien] supercell warning
Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote:
[Wien] supercell warning
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning You probably forgot to do the steps x sgroup cp case.struct_sgroup case.struct after the replacement? Stefaan ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote: ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] supercell warning
Follow the suggestions during init_lapw. Most likely, already nn tells you this and writes a new struct file which you should accept. On 03/08/2013 08:26 AM, Mamta Chauhan wrote: Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote: ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW:
[Wien] Supercell calculations
hello all,can any one tell me how to use supercell calculations for bulk.I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understandingMoreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct1)Is that net considering Indium ?2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this?waiting for the responseAjay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130304/262e0454/attachment.htm
[Wien] Supercell calculations
You have to copy the super.struct file to the *.struct file and run init_lapw. The initialization will change the symmetry of your supercell accordingly due to indium doping. Remember, you may also have to minimize the forces when you do supercell calculations. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of AJAY SINGH VERMA Sent: Monday, March 04, 2013 11:28 AM To: wien zeus Subject: [Wien] Supercell calculations hello all, can any one tell me how to use supercell calculations for bulk. I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct 1)Is that net considering Indium ? 2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this? waiting for the response Ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130304/c6e3856c/attachment-0001.htm
[Wien] Supercell calculations
ZnS has a F-centered cell and 2 atoms in the primitive cell. When you create a 2x1x1 cell, this can no longer be face-centered, thus one has to change to a P-lattice. However, the primitive cube contains 4 times as many atoms, so ZnS has 8 atoms in a cube, and thus your 2x1x1 cell has 16. A bit of basic solid state physics or crystallography, . Am 04.03.2013 07:12, schrieb AJAY SINGH VERMA: Sir 1 thing i want to kw is that i had a struct file of ZnS with 2 atoms(unit cell) and i got for 2X1X1 supercell 16 atoms in struct file..Is this correct? From: ssghosh at igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Mon, 4 Mar 2013 11:34:15 +0530 Subject: Re: [Wien] Supercell calculations You have to copy the super.struct file to the *.struct file and run init_lapw. The initialization will change the symmetry of your supercell accordingly due to indium doping. Remember, you may also have to minimize the forces when you do supercell calculations. *From:*wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *AJAY SINGH VERMA *Sent:* Monday, March 04, 2013 11:28 AM *To:* wien zeus *Subject:* [Wien] Supercell calculations hello all, can any one tell me how to use supercell calculations for bulk. I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct 1)Is that net considering Indium ? 2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this? waiting for the response Ajay ___ 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 -- - 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] Supercell calculations
On 3/3/2013 9:58 PM, AJAY SINGH VERMA wrote: hello all, can any one tell me how to use supercell calculations for bulk. I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct 1)Is that net considering Indium ? 2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this? waiting for the response Ajay ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien The supercell can not be the best approach. Try to lower the symmetry of the unit cell. If you use the P-42m (111) space group is possible to make composition variations as Zn4S4, Zn3InS4, Zn2In2S4, Zn1In3S4, In4S4. Use the above .struct template to generate your alloys. Substitute Zn by In in the nonequivalent atoms. The Wien2k will try to revert to the original symmetry when you use the Zn4S4 and In4S4 compositions! Do not accept. Gerardo ZnS_111 P LATTICE,NONEQUIV.ATOMS: 4111_P-42m MODE OF CALC=RELA unit=ang 10.100590 10.100590 10.100590 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 ZnZn1 NPT= 781 R0=0.0001 RMT=2.3000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0. MULT= 1 ISPLIT=-2 ZnZn2 NPT= 781 R0=0.0001 RMT=2.3000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5000 ZnZn3 NPT= 781 R0=0.0001 RMT=2.3000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.2500 Y=0.2500 Z=0.2500 MULT= 4 ISPLIT= 8 -4: X=0.2500 Y=0.7500 Z=0.7500 -4: X=0.7500 Y=0.7500 Z=0.2500 -4: X=0.7500 Y=0.2500 Z=0.7500 S S1 NPT= 781 R0=0.0001 RMT=2.0400 Z: 16.0 LOCAL ROT MATRIX:0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0-1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0-1 0. 4 0-1 0 0. 1 0 0 0. 0 0-1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130304/c142af9a/attachment.htm
[Wien] supercell or unitcell
I want to make the structure file of alloy GaPxAs1-x ( x=0, 0.25, .05, 0.75,1). GaAs has zinc-blende structure?and this alloy (GaPxAs1-x ) can be made with setting P atoms in the sites of As atoms. I have a main question : should I make a supercell for these alloys or not, corresponding to the values of x( 0, 0.25, .05, 0.75,1). -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/c09938ce/attachment.htm
[Wien] supercell
I don't know if your method is correct, since I don't know your method. But: I want to dope an element Y into the inverse spinel structure AB2O4. It has spacegroup 227 Fd-3m. However, Wien2k led me to use spacegroup 74 Imma with B lattice for this structure, because it requires use of non-equivalent atoms. Already this statement makes me suspicious. You have to use SG 227 ! But remember: there are 2 different settings of this SG and you have to enter the positions compatible with the setting with inversion symmetry. Study the spacegroups (see the link to the Bilbao-server) I suggest you start out with elemental Si and try to setup this structure correctly. Once you have your spinel with SG 227, you run supercell. You have to think how large your supercell should be (how many atoms you want to have). Typical values range from 32 to 128 !!! So if your original F-centered cell has 7 atoms (or 14 ? I can't remember exactly ...) you can run supercell: 1x1x1, P-lattice. This gives 4x7 =28 atoms (which is very small). Then you would eventually split a position and introduce the dopant. 2x2x2, F-lattice: 8+7=56 atoms is a bit better 2x2x2, B-lattice: 16x7 atoms, pretty good ... 2x2x2, P-lattice: 32x7=224 atoms: very good... If your original cell has more atoms (14) the procedure is very similar, but of course you would stop earlier. Am 09.01.2013 23:11, schrieb Mohamed ouaissa: Dear Peter, Thanks, but can you tell me if my method to dope a structure is correct? In other words, I have 74 Imma with B lattice, so select B lattice in StructGen to split positions and add atoms, then use sgroup to find the new structure (12 C2/m). Is it possible to tell me what i should do exactely? Thanks in advance for your response. Mohamed *De :* Peter Blaha pblaha at theochem.tuwien.ac.at *? :* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Envoy? le :* Mercredi 9 janvier 2013 7h16 *Objet :* Re: [Wien] supercell At www.wien2k.at you can find the lecture note of our workshop at pennstate (http://www.wien2k.at/) Checkout my getting started document and maybe you can then understand the meaning of P,B or F in supercell. Am 09.01.2013 00:27, schrieb Mohamed ouaissa: Dear wien2k users, I want to dope an element Y into the inverse spinel structure AB2O4. It has spacegroup 227 Fd-3m. However, Wien2k led me to use spacegroup 74 Imma with B lattice for this structure, because it requires use of non-equivalent atoms. To dope element Y in place of element A, for example A1-xYxB2O4 with different values of x , I use supercell input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of atoms (0, 0, 0). Since my the starting lattice is B, so I used a target lattice of B. Then, I split element A having one non-equivalent position into two non-equivalent positions (for element A and Y) using StructGen. Finally, after running sgroup, it gives me a structure with spacegroup 12 C2/m having CXZ lattice. Does someone know if this is the correct procedure? Is it correct to use B as the target lattice, or should the P lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice? What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ?? Thanks in advance for your response. Mohamed Ouaissa ___ 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 -- - 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 mailto:pblaha at theochem.tuwien.ac.at - ___ 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 -- - 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] supercell
At www.wien2k.at you can find the lecture note of our workshop at pennstate (http://www.wien2k.at/) Checkout my getting started document and maybe you can then understand the meaning of P,B or F in supercell. Am 09.01.2013 00:27, schrieb Mohamed ouaissa: Dear wien2k users, I want to dope an element Y into the inverse spinel structure AB2O4. It has spacegroup 227 Fd-3m. However, Wien2k led me to use spacegroup 74 Imma with B lattice for this structure, because it requires use of non-equivalent atoms. To dope element Y in place of element A, for example A1-xYxB2O4 with different values of x , I use supercell input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of atoms (0, 0, 0). Since my the starting lattice is B, so I used a target lattice of B. Then, I split element A having one non-equivalent position into two non-equivalent positions (for element A and Y) using StructGen. Finally, after running sgroup, it gives me a structure with spacegroup 12 C2/m having CXZ lattice. Does someone know if this is the correct procedure? Is it correct to use B as the target lattice, or should the P lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice? What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ?? Thanks in advance for your response. Mohamed Ouaissa ___ 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] supercell
Dear Peter, Thanks, but can you tell me if my method to dope a structure is correct? In other words, I have 74 Imma with B lattice, so select B lattice in StructGen to split positions and add atoms, then use sgroup to find the new structure (12 C2/m). Is it possible to tell me what i should do exactely? Thanks in advance for your response. Mohamed De?: Peter Blaha pblaha at theochem.tuwien.ac.at ??: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Envoy? le : Mercredi 9 janvier 2013 7h16 Objet?: Re: [Wien] supercell At www.wien2k.at you can find the lecture note of our workshop at pennstate (http://www.wien2k.at/) Checkout my getting started document and maybe you can then understand the meaning of P,B or F in supercell. Am 09.01.2013 00:27, schrieb Mohamed ouaissa: Dear wien2k users, I want to dope an element Y into the inverse spinel structure AB2O4.? It has spacegroup 227 Fd-3m.? However, Wien2k led me to use spacegroup 74 Imma with B lattice for this structure, because it requires use of non-equivalent atoms.? To dope element Y in place of element A, for example A1-xYxB2O4 with different values of x , I use supercell input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of atoms (0, 0, 0).? Since my the starting lattice is B, so I used a target lattice of B.? Then, I split element A having one non-equivalent position into two non-equivalent positions (for element A and Y) using StructGen. Finally, after running sgroup, it gives me a structure with spacegroup 12 C2/m having CXZ lattice.? Does someone know if this is the correct procedure?? Is it correct to use B as the target lattice, or should the P lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice? What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ?? Thanks in advance for your response. Mohamed Ouaissa ___ 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/20130109/6914a12b/attachment.htm
[Wien] supercell
Dear wien2k users, I want to dope an element Y into the inverse spinel structure AB2O4.? It has spacegroup 227 Fd-3m.? However, Wien2k led me to use spacegroup 74 Imma with B lattice for this structure, because it requires use of non-equivalent atoms.? To dope element Y in place of element A, for example A1-xYxB2O4 with different values of x , I use supercell input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of atoms (0, 0, 0).? Since my the starting lattice is B, so I used a target lattice of B.? Then, I split element A having one non-equivalent position into two non-equivalent positions (for element A and Y) using StructGen.? Finally, after running sgroup, it gives me a structure with spacegroup 12 C2/m having CXZ lattice.? Does someone know if this is the correct procedure?? Is it correct to use B as the target lattice, or should the P lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice? What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ?? Thanks in advance for your response. Mohamed Ouaissa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130108/53be12e2/attachment-0001.htm
[Wien] Supercell
Dear WIEN2K user and developer How can I increase the LAPW2 to be suitable for calculating the La0.2Sr0.8MnO3 supercell 2x2x2. I could build the super cell. but the run stopped at the LAPW2. thanks in advance Alaa S Hamid Associate prof. Qassim University Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120602/f6bdcd1a/attachment.htm
[Wien] supercell erro
Dear Wien2k Users .I still have a problem with the run of the supercell structure I have desgined the structure of the ZnSe1-xSx, then I tried to run the code, but an error massage tel me that there is an arror in LAPW2. LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io 0pf+0w error: command /root/WIEN2K/lapw2.def failed stop error I Try a reduced RKMAX and check if the problem goes away. but the error still as it was. I work using Dell computer 3.2GHz ram 3 MB 320 HD I'm using WIEN2K_11 (excutable files) . Ididn't use fortran compiler I tried to change the value Please tell me if i missed anything to run the code thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/5f737568/attachment.htm
[Wien] Supercell stops
Dears developers and users, I'm trying to study the CoSi2 with different types of defects. But when I tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd the following massage in the begining of the run LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io 0pf+0w error: command /root/WIEN2K/lapw2.def failed stop error Please tell me if i missed anything to run the code thanks in advance A S Hamid -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120228/85d0fb12/attachment.htm
[Wien] supercell
Dears developers and users, I'm trying to study the CoSi2 with different types of defects. But when I tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd the following massage in the begining of the run __ LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io 0pf+0w error: command /root/WIEN2K/lapw2.def failed stop error ___ Please tell me how can I run the Code safely. thank you all Alaa S Hamid -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120227/81ce944f/attachment.htm
[Wien] supercell
What I always do is try and stick with a similar density of points in reciprocal space. Hence if you used a grid of LxMxN for a 1x1x1 cell then I would use (L/P)x(M/Q)x(N/R) for a PxQxR supercell. Note: at the top of case.kgen you can see what the grid is, and this is a better measure than 2000 k points which is not what the code really produces. You can also specify the grid. On Fri, Feb 17, 2012 at 1:09 PM, Parker, David S. parkerds at ornl.gov wrote: Saba, generally if I am running a system that is not big, such as the Heuslers or supercells thereof, 2000 k points in the full BZ is enough. For bigger systems the number of k-points will be limited by your patience and access to parallel computing resources, but for a basic scf calc I very rarely use more than 2000 k points. I have recently run an mBJ calculation on a structure that is a variant of the half-Heusler. without problems. ?There should be no problem running LSDA+so calcs as you ask, when I do these I often incorporate so from the start. ?Best, David Parker On 2/17/12 1:54 PM, Saba Sabeti raskolnikof6028 at yahoo.com wrote: Dear all, Thanks to Mr Fecher for his attention to my previous question, which was solved just after posing the question. Now, I'm going to ask you all some other questions and I would be so thankful if you help me to solve them: 1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD? ?2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean: initialize+run scf save case_nrel initso run scf+so 3. And a calculation similar to which has come in userguide for Becke-Johnson? best regards ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] supercell
There is no general answer for the Heusler compounds (as is also true for all other classes of compounds) but I have some hundred calculations on my computer that show that 2000k points in the full BZ are not enough to have any reliable results for Heusler compounds. Usually you should check for converegence, that is follow what happens with physical quantities (magnetic moments, band gaps) when you increase the number of k points. If you have this for the primitive cell, then you may use the suggestion of Laurence for the supercell. As the supercell calculations may be much more timeconsumptive, you may start again with a somewhat lower amount of k-points for the supercell (just to see a preliminary result) If you need the supercell for example for phonons than you should check again wether the forces are converged with respect to the number of k-points. As Laurence mentioned, try to stick with the density of points rather than with a given number, as it may also depend on the shape and symmetry of youre supercell, that is it will differ for 8x1x1 compared to 2x2x2 cells. By the way, you should test the behavior of the properties also with respect to the number of plane waves (Rmt * kmax) and in some cases this may be more critical than the number of k-points. But finally the things always depend on the particular case that you are calculating (symmetry, metal or semiconductor, magnetic system, etc.) and what you like to know from the calculation, for a bad defined density of states with arbitrary band gaps already 100 points in the full BZ may be enough, however, for a good transport calculation you may need in some cases up to 64000 points in the full BZ. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 17. Februar 2012 20:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] supercell What I always do is try and stick with a similar density of points in reciprocal space. Hence if you used a grid of LxMxN for a 1x1x1 cell then I would use (L/P)x(M/Q)x(N/R) for a PxQxR supercell. Note: at the top of case.kgen you can see what the grid is, and this is a better measure than 2000 k points which is not what the code really produces. You can also specify the grid. On Fri, Feb 17, 2012 at 1:09 PM, Parker, David S. parkerds at ornl.gov wrote: Saba, generally if I am running a system that is not big, such as the Heuslers or supercells thereof, 2000 k points in the full BZ is enough. For bigger systems the number of k-points will be limited by your patience and access to parallel computing resources, but for a basic scf calc I very rarely use more than 2000 k points. I have recently run an mBJ calculation on a structure that is a variant of the half-Heusler. without problems. There should be no problem running LSDA+so calcs as you ask, when I do these I often incorporate so from the start. Best, David Parker On 2/17/12 1:54 PM, Saba Sabeti raskolnikof6028 at yahoo.com wrote: Dear all, Thanks to Mr Fecher for his attention to my previous question, which was solved just after posing the question. Now, I'm going to ask you all some other questions and I would be so thankful if you help me to solve them: 1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD? 2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean: initialize+run scf save case_nrel initso run scf+so 3. And a calculation similar to which has come in userguide for Becke-Johnson? best regards ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Supercell calculation is not converging
Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis.
[Wien] Supercell calculation is not converging
Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, ?? ? ? ?I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: ?? cc: 0.234... ? ?cc was set to 0.001 ?? ec: 0.063... ? ?ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] Supercell calculation is not converging
Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after checking it from case.output2. But Sir, please forgive my curiosity, I could not wait to ask you and also going a bit away from wien2k questions: 1) Sir the goodness of fit (GOF) obtained from Rietveld analysis done through XPERT Highscore plus : 1.0038 and except this data we do not have any other proof to show that it really have cationic vacancies. Then Sir according to you we can not trust this data (considering GOF) only to consider cationic vacancies? With best regards, On Mon, Sep 5, 2011 at 9:31 PM, Laurence Marks L-marks at northwestern.eduwrote: Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: cc: 0.234...cc was set to 0.001 ec: 0.063...ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow 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/20110905/cc07eeec/attachment.htm
[Wien] Supercell calculation is not converging
Check the confidence levl, e.g. t-test (i am not an expert with this package). Xrd Reitfeld is as susceptible to GIGO as DFT. On Sep 5, 2011 11:58 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after checking it from case.output2. But Sir, please forgive my curiosity, I could not wait to ask you and also going a bit away from wien2k questions: 1) Sir the goodness of fit (GOF) obtained from Rietveld analysis done through XPERT Highscore plus : 1.0038 and except this data we do not have any other proof to show that it really have cationic vacancies. Then Sir according to you we can not trust this data (considering GOF) only to consider cationic vacancies? With best regards, On Mon, Sep 5, 2011 at 9:31 PM, Laurence Marks L-marks at northwestern.edu wrote: Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: cc: 0.234... cc was set to 0.001 ec: 0.063... ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow 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/20110905/8de6ee24/attachment.htm
[Wien] Supercell calculation is not converging
Dear Laurence Marks Sir, Thank you very much for your response. I have understood what you want to say. with best regards, 2011/9/5 Laurence Marks L-marks at northwestern.edu Check the confidence levl, e.g. t-test (i am not an expert with this package). Xrd Reitfeld is as susceptible to GIGO as DFT. On Sep 5, 2011 11:58 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after checking it from case.output2. But Sir, please forgive my curiosity, I could not wait to ask you and also going a bit away from wien2k questions: 1) Sir the goodness of fit (GOF) obtained from Rietveld analysis done through XPERT Highscore plus : 1.0038 and except this data we do not have any other proof to show that it really have cationic vacancies. Then Sir according to you we can not trust this data (considering GOF) only to consider cationic vacancies? With best regards, On Mon, Sep 5, 2011 at 9:31 PM, Laurence Marks L-marks at northwestern.edu wrote: Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: cc: 0.234... cc was set to 0.001 ec: 0.063... ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology
[Wien] Supercell calculation
Dear Prof Blaha and Wien2k users I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm) So first I make the supercell 2X2X2 and then in the structure file I replace a particular atom by another atom. in init_lapw calculation after putting nn=2 it shows WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file Is their any other way to do the calculation in case doping with other impurity atom? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India
[Wien] Supercell calculation
Probably nn has suggested you an alternative case.struct? Accept that one, and try again. Or even better: after having inserted the impurity, run sgroup (x sgroup) and if there are no errors accept the proposed case.struct_sgroup. In case you keep having errors: did you adapt the multiplicity (MULT) and the number of inequivalent atoms (header of case.struct)? Stefaan On 9/07/2011 20:20, puday at iitk.ac.in wrote: Dear Prof Blaha and Wien2k users I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm) So first I make the supercell 2X2X2 and then in the structure file I replace a particular atom by another atom. in init_lapw calculation after putting nn=2 it shows WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file Is their any other way to do the calculation in case doping with other impurity atom? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Supercell calculation
If I accept the new case.struct_sgroup the new space group will be different than the original structure. Will that give the correct answer? Yes -- because introducing an impurity *does* lower the symmetry. Stefaan
[Wien] supercell calculations
Respected Prof. Blaha, During the supercell calculations, scf stops with an error in lapw1 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 The structure file of the considered system is given as, ZnS F LATTICE,NONEQUIV.ATOMS: 5225_Fm-3m MODE OF CALC=RELA unit=bohr 19.235530 19.235530 19.235530 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Zn1NPT= 781 R0=0.0001 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.2500 Z=0.2500 MULT= 6 ISPLIT= 8 -2: X=0.7500 Y=0. Z=0.2500 -2: X=0.2500 Y=0. Z=0.2500 -2: X=0. Y=0.7500 Z=0.2500 -2: X=0.2500 Y=0.7500 Z=0. -2: X=0.2500 Y=0.2500 Z=0. Zn2NPT= 781 R0=0.0001 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:0.000 1.000 0.000 -0.7071068 0.000 0.7071068 0.7071068 0.000 0.7071068 ATOM 3: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 2 3: X=0.7500 Y=0.7500 Z=0.7500 S 3NPT= 781 R0=0.0001 RMT=2.2000 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.2500 Y=0. Z=0. MULT= 6 ISPLIT=-2 -4: X=0.7500 Y=0. Z=0. -4: X=0. Y=0.2500 Z=0. -4: X=0. Y=0.7500 Z=0. -4: X=0. Y=0. Z=0.2500 -4: X=0. Y=0. Z=0.7500 S 4NPT= 781 R0=0.0001 RMT=2.2000 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 ATOM -5: X=0.7500 Y=0. Z=0. MULT= 6 ISPLIT=-2 -5: X=0.2500 Y=0. Z=0. -5: X=0. Y=0.7500 Z=0. -5: X=0. Y=0.2500 Z=0. -5: X=0. Y=0. Z=0.7500 -5: X=0. Y=0. Z=0.2500 Se5NPT= 781 R0=0.0001 RMT=2.2500 Z: 34.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 0-1 0. 0-1 0 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 -1 0 0 0. 0 0-1 0. 0-1 0 0. 4 0 1 0 0. -1 0 0 0. 0 0-1 0. 5 0 0 1 0. -1 0 0 0. 0-1 0 0. 6 0 1 0 0. 1 0 0 0. 0 0-1 0. 7 0 0 1 0. 1 0 0 0. 0-1 0 0. 8 0 1 0 0. 0 0-1 0. -1 0 0 0. 9 0 0 1 0. 0-1 0 0. -1 0 0 0. 10 0 1 0 0. 0 0-1 0. 1 0 0 0. 11 0 0 1 0. 0-1 0 0. 1 0 0 0. 12 0-1 0 0. -1 0 0 0. 0 0-1 0. 13 0-1 0 0. 1 0 0 0. 0 0-1 0. 14 0 0-1 0. -1 0 0 0. 0-1 0 0. 15 0 0-1 0. 1 0 0 0. 0-1 0 0. 16 1 0 0 0. 0 1 0 0. 0 0-1 0. 17 -1 0 0 0. 0 1 0 0. 0 0-1 0. 18 1 0 0 0. 0 0 1 0. 0-1 0 0. 19 -1 0 0 0. 0 0 1 0. 0-1 0 0. 20 0-1 0 0. 0 0-1 0. -1 0 0 0. 21 0 0-1 0. 0-1 0 0. -1 0 0 0. 22 0-1 0 0. 0 0-1 0. 1 0 0 0. 23 0 0-1 0. 0-1 0 0. 1 0 0 0. 24 0 0 1 0. 0 1 0 0. -1 0 0 0. 25 0 1 0 0. 0 0 1 0. -1 0 0 0. 26 0 0 1 0. 0 1 0 0. 1 0 0 0. 27 0 1 0 0. 0 0 1 0. 1 0 0 0. 28 1 0 0 0. 0 0-1 0. 0 1 0 0. 29 -1 0 0 0. 0 0-1 0. 0 1 0 0. 30 1 0 0 0. 0-1 0 0. 0 0 1 0. 31 -1 0 0 0.
[Wien] SuperCell Configuration_RHFS Error during lstart
Dear Wien2k users, I created a 2x2x2 supercell from a Pnma struct file with 6 inequivalent atoms. The total number of atoms was 32 with U1, K, Cl1, Cl2, Cl3 and Cl4. A 48 atom supercell was created. After running through sgroup which converted the cell to monoclinic system, during lstart the following error came Invalid atomic configuration Specified Element U1, U1 U2RHFS Can anybody suggest what it means. I checked the RMT, Z and there wasn't any error during x nn Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110520/fe757cf4/attachment.htm
[Wien] supercell
Hi dear users I want to investigate electronic and magnetic structure of Co2FeAl(1-x)Si(x) heusler compounds. I could execute Co2FeAl (x=0) and Co2FeSi (x=1) compounds crystallized in the cubic L21(space group Fm3m , number 225) where the atoms are placed on following positions: Co (8c) : (0.25,0.25,0.25) Fe (4a) : (0,0,0) Al (4b): (0.5,0.5,0.5) [ Lattice parameter (for Co2FeAl) is a=b=c=5.733A ] Up here it is straightforward and easy, but in the next stage I faced a problem when I wanted to simulate Co2FeAl(0.75)Si(0.25) compound ( for x=0.25) that it is required to create a supercell, but I don't know how such a supercell should be created. Could you please help me with this problem? Thank you very much. S.M.Zareii Ph.D student in condensed matter physics
[Wien] supercell
J. Phys.: Condens. Matter 17 (2005) 7237?7252 J. Phys. D: Appl. Phys. 40 (2007) 1582?1586 But you should search the Web of Science (or maybe Phys Rev B is enough) for my name and read carefully what I published about that case and other substituted Heusler compounds. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Mojtaba Zareii [smojtaba.zareii at gmail.com] Gesendet: Montag, 11. Oktober 2010 15:36 Bis: wien; wien-request Betreff: [Wien] supercell Hi dear users I want to investigate electronic and magnetic structure of Co2FeAl(1-x)Si(x) heusler compounds. I could execute Co2FeAl (x=0) and Co2FeSi (x=1) compounds crystallized in the cubic L21(space group Fm3m , number 225) where the atoms are placed on following positions: Co (8c) : (0.25,0.25,0.25) Fe (4a) : (0,0,0) Al (4b): (0.5,0.5,0.5) [ Lattice parameter (for Co2FeAl) is a=b=c=5.733A ] Up here it is straightforward and easy, but in the next stage I faced a problem when I wanted to simulate Co2FeAl(0.75)Si(0.25) compound ( for x=0.25) that it is required to create a supercell, but I don't know how such a supercell should be created. Could you please help me with this problem? Thank you very much. S.M.Zareii Ph.D student in condensed matter physics ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] supercell structure under pressure
Dear WIEN2k users: Recently I'm calculating the f-electron material under pressure with LDA+U. There are different results between with normal structure file and with supercell structure file. The result of normal structure file with symmetry under pressure is metal. But the supercell structure under pressure result is insulator. The result of spuercell structure file in atmospheric pressure is metal. In my opinion the pressure drive the material to the metal state. Can anybody tell me what the problem is? Thank you in advance. shi kong __ Information from ESET Smart Security, version of virus signature database 4821 (20100130) __ The message was checked by ESET Smart Security. http://www.eset.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100131/ec27e52a/attachment.htm
[Wien] supercell structure under pressure
Dear Shi Kong, We have very few data to answer properly to your question. What are the available experimental data and more specifically: 1/ Do you have the atomic structure (cell param. and atomic positions) for different pressures or only cell parameters variation with pressure? 2/ In the normal structure how many equivalent sites do you have for the f-element? 1 or more? If you have one equivalent position for the f-element in the normal structure, then in the supercell you have many inequivalent sites for the f-element. In other words, during the calculation of the small cell you can easily converged to metal state because all f-atoms are equivalently occupied. In contrast, in the supercell you allow to have different electronic configurations for the f-atoms in inequivalent sites. In such situation, you should be very careful during the SCF convergency, because you could have charge oscillations due to the alternative occupation of the inequivalent f-atoms. In addition, you should need to help the system to converge towards the global minimum electronic configuration using such an approach: - change the smearing method (efmod in case.in2), i.e. use GAUSS for instance with large eval value at the beginning to 0.05 - reduce progressively eval But it should also be due to an incorrect model for the high pressure structure: - because you do not have enough or accurate experimental data - because the supercell you have generated exhibits an ordering which lead to the opening of a band gap. Regards Xavier kongshi a ?crit: Dear WIEN2k users: Recently I'm calculatingthe f-electron material under pressure with LDA+U.There are different results between with normal structure file and with supercell structure file. The result of normal structure file with symmetry under pressure is metal. But the supercell structure under pressure result is insulator.The result of spuercell structure file in atmospheric pressure is metal. In my opinion the pressure drive the material to the metal state. Can anybody tell me what the problem is? Thank you in advance. shi kong __ Information from ESET Smart Security, version of virus signature database 4821 (20100130) __ The message was checked by ESET Smart Security. http://www.eset.com ___ 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/20100131/abc457e8/attachment.htm
[Wien] Supercell Coulomb potential using single unitcell results
Dear Changlin Zheng, I think the second method you mention will not work, since the MIP depends on the type of surface. The charge distribution of the surface will change the Coulomb potential in the vacuum and hence the zero point of the Coulomb potential (See for example the paper of Kim et al.). In order to get the charge distribution at the surface correct it is not sufficient to compute a thin slab only. Since the MIP is a property of the bulk crystal you have to check convergence with respect to the thickness of the slab.
[Wien] Supercell for Hexagonal structure
Supercell does work for hexagonal systems. Choose H option. Best of luck Chandrika - Original Message - From: S. H. Sadat Nabi hasan.sa...@lrz.uni-muenchen.de To: wien at zeus.theochem.tuwien.ac.at Sent: Thursday, June 19, 2008 12:45 AM Subject: [Wien] Supercell for Hexagonal structure Dear Wien2k user, I want to generate a supercell from hexagonal structure file. I know that the Wien2k supercell program does nor work for Hexagonal setup. I will be thankful if somebody could suggest how to do it? Best regards, Hasan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
