Dear Prof. peter Blaha Thanks for your reply. I want to calculate U from constrained DFT and for that I am going through the following example:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf First I have made the structure of Nio.struct which is following: NiO F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=bohr 7.927000 7.927000 7.927000 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 file is given below: LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0 NUMBER OF SYMMETRY OPERATIONS Next I have run the supercell for this strcuture and generated Nio_super.struct file with 2*2*2 and 0 shift in fractional coordianate.In the NiO_super.struc example file, there are 5 non-equivalant atom but here I am getting 16 non equivalent atom. I have deleted all the atom except first Ni atom and rename it with Ni1 in the super.struc file. I have run the init_lapw with this super.struc file and getting the error. My Nio_super.struct file is given below: NiO F LATTICE,NONEQUIV. ATOMS 16 MODE OF CALC=RELA unit=bohr 15.854000 15.854000 15.854000 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 5: X=0.25000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 6: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 7: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 8: X=0.50000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 9: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 10: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 11: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 12: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 13: X=0.00000000 Y=0.25000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 14: X=0.50000000 Y=0.25000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 15: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 16: X=0.75000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 0 NUMBER OF SYMMETRY OPERATIONS On Mon, Jul 15, 2013 at 3:11 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > Why did you "shift" all atoms by 2 ??? > Don't shift at all. (0 0 0) > > What did you do in the vi ... step ??? > In principle you would have to assign to each Ni whether it is spin-up or > dn .... > > I don't know what you want to do. > > If you want to simulate the AFM2 magnetic structure of NiO, use the CoO > example in the structfile_examples in $WIENROOT. > Change to Ni, adjust the lattice parameters to NiO (they are a/sqrt(2) and > a*sqrt(3) and set a smaller R0 value (one more 0; use replace, not insert > !!) > > > > Am 15.07.2013 08:55, schrieb wasim raja Mondal: > >> Dear wien2k experts >> >> >> I am doing constrained DFT calculation of NiO following discussion by >> laurence marks in the wien2k mailing list. The following steps I have >> done: >> >> (1) I have created usual NiO.struct file using crystal editor which is >> following: >> >> NiO >> F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m >> MODE OF CALC=RELA unit=bohr >> 7.927000 7.927000 7.927000 90.000000 90.000000 90.000000 >> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 >> MULT= 1 ISPLIT= 8 >> Ni1 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 >> MULT= 1 ISPLIT= 8 >> O 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 8.0 >> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 0 NUMBER OF SYMMETRY OPERATIONS >> >> >> (2) Next I have generated supercell program and getting following errors: >> >> >> Program generates supercell from a WIEN struct file. >> >> Filename of struct file: >> NiO.struct >> >> Number of cells in x direction: >> 2 >> Number of cells in y direction: >> 2 >> Number of cells in z direction: >> 2 >> Optional shift all atoms by the same amount (fractional coordinates). >> Please enter x shift: >> 2 >> Please enter y shift: >> 2 >> Please enter z shift: >> 2 >> >> Current structure has lattice type F >> Enter your target lattice type: (P,B,F) >> F >> Target lattice type will be F >> >> Supercell generated sucessfully. >> Stored in struct file: NiO_super.struct >> >> You may need to replace an atom by an impurity or distort the >> positions, .... >> raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ ls >> fort.21 :log NiO.struct NiO.struct_ii NiO_super.struct nn.def >> setrmt.bva setrmt.nnshells setrmt.outputnn setrmt.struct >> setrmt.struct_nn setrmt.struct_setrmt >> raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ vi NiO.struct >> raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ init_lapw >> next is setrmt >> Automatic determination of RMTs. Please specify the desired RMT reduction >> compared to almost touching spheres. >> Typically, for a single calculation just hit enter, for force minimization >> use 1-5; for volume effects you may need even larger reductions. >> >> Enter reduction in % >> 0 >> Use old or new scheme (o/N) >> N >> specify nn-bondlength factor: (usually=2) [and optionally dlimit, >> dstmax (about >> 1.d-5, 20)] >> DSTMAX: 20.0000000000000 >> iix,iiy,iiz 5 5 5 39.6350000000000 >> 39.6350000000000 39.6350000000000 >> NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency >> forrtl: severe (24): end-of-file during read, unit 20, file >> /home/raja/BaRuO3_wien2k/**constr_DFT/NiO/NiO.struct >> Image PC Routine Line Source >> nn 00000000004955EE Unknown Unknown >> Unknown >> nn 0000000000494086 Unknown Unknown >> Unknown >> nn 000000000044B462 Unknown Unknown >> Unknown >> nn 000000000040F1BC Unknown Unknown >> Unknown >> nn 000000000040E6DC Unknown Unknown >> Unknown >> nn 000000000042F7B5 Unknown Unknown >> Unknown >> nn 000000000042D648 Unknown Unknown >> Unknown >> nn 000000000040597A MAIN__ 218 nn.f >> nn 000000000040349C Unknown Unknown >> Unknown >> libc.so.6 00002B233B4AA76D Unknown Unknown >> Unknown >> nn 0000000000403399 Unknown Unknown >> Unknown >> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w >> error: command /home/raja/wien2k_**installation/nn nn.def failed >> atom Z RMT-max RMT >> Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): >> a >> > nn (17:45:12) specify nn-bondlength factor: (usually=2) [and >> optionally dlimit, dstmax (about >> 1.d-5, 20)] >> 2 >> DSTMAX: 20.0000000000000 >> iix,iiy,iiz 5 5 5 39.6350000000000 >> 39.6350000000000 39.6350000000000 >> NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency >> forrtl: severe (24): end-of-file during read, unit 20, file >> /home/raja/BaRuO3_wien2k/**constr_DFT/NiO/NiO.struct >> Image PC Routine Line Source >> nn 00000000004955EE Unknown Unknown >> Unknown >> nn 0000000000494086 Unknown Unknown >> Unknown >> nn 000000000044B462 Unknown Unknown >> Unknown >> nn 000000000040F1BC Unknown Unknown >> Unknown >> nn 000000000040E6DC Unknown Unknown >> Unknown >> nn 000000000042F7B5 Unknown Unknown >> Unknown >> nn 000000000042D648 Unknown Unknown >> Unknown >> nn 000000000040597A MAIN__ 218 nn.f >> nn 000000000040349C Unknown Unknown >> Unknown >> libc.so.6 00002B8A5151076D Unknown Unknown >> Unknown >> nn 0000000000403399 Unknown Unknown >> Unknown >> 0.0u 0.0s 0:04.47 0.0% 0+0k 0+0io 0pf+0w >> error: command /home/raja/wien2k_**installation/nn nn.def failed >> >> stop error >> >> >> >> >> Regards >> wasim >> >> >> >> >> >> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/** >> w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >
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