[Wien] AFM NiO wrong magnetic moment
Dear Wien2k experts, I use Wien2k 13.1. I am trying some basic LSDA/GGA (not +U) calculations for (111)-layered AFM NiO with the setup as suggested in the exercises below: http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf However, I find that although it reaches an AFM solution, the local magnetic moment at fixed volume is much too small compared to previous LSDA/GGA calculations (e.g. Tran, Blaha, et al, Phys. Rev. B 74:155108). In addition, relaxing the volume I find it to collapse to a much too small volume and consequently a very small magnetic moment. More specifically: With plain PBE-GGA I get the local spin moment 1.1 bohr magnetons as compared to 1.4. This is at the GGA (cubic) lattice constant 4.2 Å corresponding to the hexagonal lattice constants a=5.61220 and c=27.49406 a.u.. With LSDA I get 0.9. I've tried increase the number of k-points, rkmax etc, but this doesn't seem to be the problem. Relaxing the volume with LSDA I get a=5.15171 and c=25.23811 a.u. corresponding to a=3.86 Å, and with the magnetic moment 0.6 bohr magnetons. In the reference above you got 4.07 Å and 1.2 bohr magnetons. I use the attached struct file and initalize calculations with init -b -sp -vxc 5 -numk 1 -rkmax 9.0 -ecut -9.0 having switched up/down for Ni1 and Ni2 in the inst file, and I make O nonmagnetic. I start it with runsp_lapw and I get no warnings or convergence problems down to 1 microRy. So I believe there must be something wrong with my struct file. Could you please check if you see anything weird? Best regards, Marcus Ekholm Linköping University Sweden NiO.struct 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] AFM NiO wrong magnetic moment
You calculated Ni_2 O ; and not Ni O = Ni_2 O_2 On 11/20/2013 02:10 PM, Marcus Ekholm wrote: More specifically: -- 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] DOS projected onto Jeff=1/2 and 3/2
Dear Professor Blaha, Thank you very much for your prompt reply, but it seems that my previous question was not clear enough. What I want to calculate is the SOC splitting in the t2g manifold, rather than the SOC splitting in the five d orbitals. This is usually done with Jeff, rather than J=L+s. The basis functions can be written as |Jeff=3/2,Jz=-3/2=(|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=+3/2=(-|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=-1/2=(|dyz,up-i|dxz,up+2|dxy,dn)/sqrt(6) |Jeff=3/2,Jz=+1/2=(-|dyz,dn-i|dxz,dn+2|dxy,up)/sqrt(6) |Jeff=1/2,Jz=-1/2=(|dyz,up-i|dxz,up-|dxy,dn)/sqrt(3) |Jeff=1/2,Jz=+1/2=(|dyz,dn+i|dxz,dn+|dxy,up)/sqrt(3) and I want to calculate the PDOS projected onto these functions. Looking at UG, I found that this cannot be done with the standard option, but rather one has to write up the unitary transformation matrix by hand. I therefore would like to know how to write up this matrix, i.e., how to write the case.cf file, and then how to calculate PDOS using this file. I might overlook something in UG that tells us how to do this in a standard option in WIEN2k. If this is the case, which is great!, I am very happy if you could let me know how to this. Best regards, Tatsuya Toriyama Department of Physics Chiba University Japan. - Original Message - It is NOT necessary to use your own case.cf file. There are standard options for case.inq to obtain the j1/2-3/2 Use QSPLIT=0 (or -1). On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote: Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate the electronic structure of Sr2IrO4 without spin polarization. Using wien2k but without using wannier, I want to reproduce the PDOS projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87 of Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf The mailing-list suggests the use of case.cf, so I am using the files case.struct, case.inso, case.cf, and case.inq attached below. Using these files, I have done the following: 1. x qtl -so 2. emacs Sr2IrO4_I4mmm_undistorted.qtl line 6 is changed from JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary transformation to JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2, j3/ 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn, 3. x tetra However, the results did not agree with those of the above Reference. For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2 and |Jeff=3/2,Jz=+3/2. The states of Jeff=3/2 and 1/2 are written as |Jeff=3/2,Jz=-3/2=(|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=+3/2=(-|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=-1/2=(|dyz,up-i|dxz,up+2|dxy,dn)/sqrt(6) |Jeff=3/2,Jz=+1/2=(-|dyz,dn-i|dxz,dn+2|dxy,up)/sqrt(6) |Jeff=1/2,Jz=-1/2=(|dyz,up-i|dxz,up-|dxy,dn)/sqrt(3) |Jeff=1/2,Jz=+1/2=(|dyz,dn+i|dxz,dn+|dxy,up)/sqrt(3) I am wondering what is wrong I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS. Thanks for your help. -- Tatsuya Toriyama Dept. of Phys., Japan, Chiba-univ. --Sr2IrO4_I4mmm_undistorted.struct--- Sr2IrO4_I4mmm_undistorted B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm MODE OF CALC=RELA unit=bohr 7.314185 7.314185 24.063584 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.35308382 MULT= 2 ISPLIT=-2 -1: X=0. Y=0. Z=0.64691618 Sr NPT= 781 R0=0.1000 RMT=2.2700 Z: 38.0 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. Z=0. MULT= 1 ISPLIT=-2 Ir NPT= 781 R0=0.0500 RMT=2. Z: 77.0 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. Y=0.5000 Z=0. MULT= 2 ISPLIT= 8 -3: X=0.5000 Y=0. Z=0. O NPT= 781 R0=0.0001 RMT=1.6400 Z: 8.0 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. Y=0. Z=0.16316250 MULT= 2 ISPLIT=-2 -4: X=0. Y=0. Z=0.83683750 O NPT= 781 R0=0.0001 RMT=1.6400 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 0-1 0 0. 1 0 0 0. 0 0-1 0.
Re: [Wien] DOS projected onto Jeff=1/2 and 3/2
Unfortunately I cannot help out of the box. In SRC_templates there are a couple of case.cf* files, giving you several examples of different splittings/couplings. If you study these examples, it should be possible to create a special splitting. Otherwise, maybe QSPLIT=-1 should be sufficient for you and you can then add yourself the different m-contributions according to your intended real spherical harmonics dxz,dyz, , as they are +/- linear combinations of the complex m-contributions. On 11/20/2013 02:23 PM, acta3...@chiba-u.jp wrote: Dear Professor Blaha, Thank you very much for your prompt reply, but it seems that my previous question was not clear enough. What I want to calculate is the SOC splitting in the t2g manifold, rather than the SOC splitting in the five d orbitals. This is usually done with Jeff, rather than J=L+s. The basis functions can be written as |Jeff=3/2,Jz=-3/2=(|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=+3/2=(-|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=-1/2=(|dyz,up-i|dxz,up+2|dxy,dn)/sqrt(6) |Jeff=3/2,Jz=+1/2=(-|dyz,dn-i|dxz,dn+2|dxy,up)/sqrt(6) |Jeff=1/2,Jz=-1/2=(|dyz,up-i|dxz,up-|dxy,dn)/sqrt(3) |Jeff=1/2,Jz=+1/2=(|dyz,dn+i|dxz,dn+|dxy,up)/sqrt(3) and I want to calculate the PDOS projected onto these functions. Looking at UG, I found that this cannot be done with the standard option, but rather one has to write up the unitary transformation matrix by hand. I therefore would like to know how to write up this matrix, i.e., how to write the case.cf file, and then how to calculate PDOS using this file. I might overlook something in UG that tells us how to do this in a standard option in WIEN2k. If this is the case, which is great!, I am very happy if you could let me know how to this. Best regards, Tatsuya Toriyama Department of Physics Chiba University Japan. - Original Message - It is NOT necessary to use your own case.cf file. There are standard options for case.inq to obtain the j1/2-3/2 Use QSPLIT=0 (or -1). On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote: Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate the electronic structure of Sr2IrO4 without spin polarization. Using wien2k but without using wannier, I want to reproduce the PDOS projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87 of Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf The mailing-list suggests the use of case.cf, so I am using the files case.struct, case.inso, case.cf, and case.inq attached below. Using these files, I have done the following: 1. x qtl -so 2. emacs Sr2IrO4_I4mmm_undistorted.qtl line 6 is changed from JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary transformation to JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2, j3/ 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn, 3. x tetra However, the results did not agree with those of the above Reference. For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2 and |Jeff=3/2,Jz=+3/2. The states of Jeff=3/2 and 1/2 are written as |Jeff=3/2,Jz=-3/2=(|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=+3/2=(-|dyz,dn-i|dxz,dn)/sqrt(2) |Jeff=3/2,Jz=-1/2=(|dyz,up-i|dxz,up+2|dxy,dn)/sqrt(6) |Jeff=3/2,Jz=+1/2=(-|dyz,dn-i|dxz,dn+2|dxy,up)/sqrt(6) |Jeff=1/2,Jz=-1/2=(|dyz,up-i|dxz,up-|dxy,dn)/sqrt(3) |Jeff=1/2,Jz=+1/2=(|dyz,dn+i|dxz,dn+|dxy,up)/sqrt(3) I am wondering what is wrong I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS. Thanks for your help. -- Tatsuya Toriyama Dept. of Phys., Japan, Chiba-univ. --Sr2IrO4_I4mmm_undistorted.struct--- Sr2IrO4_I4mmm_undistorted B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm MODE OF CALC=RELA unit=bohr 7.314185 7.314185 24.063584 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.35308382 MULT= 2 ISPLIT=-2 -1: X=0. Y=0. Z=0.64691618 Sr NPT= 781 R0=0.1000 RMT=2.2700 Z: 38.0 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. Z=0. MULT= 1 ISPLIT=-2 Ir NPT= 781 R0=0.0500 RMT=2. Z: 77.0 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. Y=0.5000 Z=0. MULT= 2 ISPLIT= 8 -3: X=0.5000 Y=0. Z=0. O NPT= 781 R0=0.0001 RMT=1.6400 Z: 8.0 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. Y=0. Z=0.16316250 MULT= 2 ISPLIT=-2 -4: X=0. Y=0.
Re: [Wien] the error of nmr_q0.weigh for NMR calculations
Maybe you did the original nmr-calculation in parallel (-p) ??? Or the files in this scratch directory are no longer available ??? Am 21.11.2013 05:46, schrieb Bing Zhou: Dear all, My NMR calculations using x_nmr_lapw -mode current -filt_curr_o 0 0 kept failed with the following error message: forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /global/scratch/umbingz/ulexite-opt-40atoms/nmr_q0/nmr_q0.weigh Image PCRoutineLineSource nmr005343AA Unknown Unknown Unknown nmr00532EA6 Unknown Unknown Unknown nmr004E5B40 Unknown Unknown Unknown nmr004A002F Unknown Unknown Unknown nmr0049F537 Unknown Unknown Unknown nmr004AD9CD Unknown Unknown Unknown nmr00429721 open_units_ 124 open_units.f nmr00412497 init_nmr_ 149 init_nmr.f nmr00410BE8 MAIN__ 8 nmr.f nmr00403B2C Unknown Unknown Unknown libc.so.6 003DF141ECDD Unknown Unknown Unknown nmr00403A29 Unknown Unknown Unknown stop error It seems I need the file of nmr_q0.weigh for the NMR calculations, could you please let me know how to produce such a file? Thank you in advance! Bing ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.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
