[Wien] basic question
Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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] basic question
Dear Dr. Swati, Greetings from AMRG, ABV-IIITM, Gwalior As you are WIEN2k userhere is an opportunity for you to attend a very good workshop on computational condensed matter physics and materials science IWCCMP-2013.. details are at http://tiiciiitm.com/profanurag/iwccmp in this workshop, there is a special session on WIEN-2K and XCRYSDEN Looking forward to meeting u soon.. Regards. Anurag On Tue, Oct 29, 2013 at 1:08 PM, swati chaudhury sw...@rcais.res.in wrote: Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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 -- *Dr. Anurag Srivastava* *डा. अनुराग श्रीवास्तव* Associate Professor सह प्राध्य़ापक; Coordinator, Technology Innovation and Incubation Centre, ABV-Indian Institute of Information Technology and Management, अटल बिहारी वाजपयी भारतीय सूचना प्रौद्योगिकी एवं प्रबंधन संस्थान ; Associate Editor, International Journal Quantum Matter, An American Scientific Publisher Journal Gwalior (M.P.) 474010 INDIA ग्वालियर (म.प्र.)४७४०१० भारत Tel: +91-751-2449826 (O); 2449734 (Lab); 2449615 (TIIC) दू.भा. ०७५१-२४४९८२६(का.) +91-98 261 89 049 (C) +९१-०९८२६१८९०४९ (मो.) web: http://profanurag.in ; http://tiiciiitm.com/profanurag http://tiiciiitm.com/profanurag ___ 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] help for dstart error
Dear users, I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. With thanks and kind regards, mamta ___ 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] help for dstart error
I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. Including your case.struct will strongly increase your chances to get a useful reply. 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
Re: [Wien] wien2k with conventional cell?
Dear all, As a follow-up question, taking GaAs as an example, if I actually want to work with an unit cell with the following lattice vectors: a1 = a*( 0.5, 0.5, 0.0), a2 = a*(-0.5, 0.5, 0.0), a3 = a*( 0.0, 0.5, 0.5), which contains only one Ga and one As atoms in each unit cell, at positions: Ga = (0.0, 0.0,0.0), As = (0.25, -0.25, 0.5), what should I do then? This is different from the primitive cell and also only contains the one Ga and As atoms, thus, it is not possible for me to relabel atoms to reduce the symmetry. Is there any way to run wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li gangli@gmail.com wrote: Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel oru...@lakeheadu.ca wrote: Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower symmetry (in this case just translational symmetry), which will significantly decrease the computational performance. It is therefore not advised to do it without a special need. Oleg +++ GaAs P LATTICE,NONEQUIV.ATOMS: 8 1 P1 MODE OF CALC=RELA unit=bohr 10.841631 10.841631 10.841631 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ga1NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 8 Ga2NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 1 ISPLIT= 8 Ga3NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ga4NPT= 781 R0=0.5000 RMT=2. Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 8 As1NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.7500 Y=0.7500 Z=0.2500 MULT= 1 ISPLIT= 8 As2NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.7500 Y=0.2500 Z=0.7500 MULT= 1 ISPLIT= 8 As3NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.2500 Y=0.7500 Z=0.7500 MULT= 1 ISPLIT= 8 As4NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 1 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 On 28/10/2013 4:06 PM, Gang Li wrote: Dear wien2k experts: I am wondering if it is possible for wien2k to run with conventional cell instead of primitive cell? If it is, could anyone figure out to me how this is realized in practice. thanks, Gang ___ 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 -- Oleg Rubel, PhD Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A
Re: [Wien] basic question
x nn and case.outputnn lists all nn-distances. However, there is no tool which gives bond angles. In principle all data are available in nn, but it is not so easy to select useful angles as an output. For every structure you may have different angles of interest and for something like a distorted perovskite very many angles could be printed and including possible torsion angles So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) is the proper tool, as it lets you select the angle you are interested in. On 10/29/2013 08:38 AM, swati chaudhury wrote: Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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] wien2k with conventional cell?
In WIEN2k you cannot input a bravais matrix directly. If you really need to do this in such a cell (why at all ) , you have to use a P cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma (as angles between your basis vectors). In addition you have to transform the positions of As into fractions of these vectors On 10/29/2013 09:13 AM, Gang Li wrote: Dear all, As a follow-up question, taking GaAs as an example, if I actually want to work with an unit cell with the following lattice vectors: a1 = a*( 0.5, 0.5, 0.0), a2 = a*(-0.5, 0.5, 0.0), a3 = a*( 0.0, 0.5, 0.5), which contains only one Ga and one As atoms in each unit cell, at positions: Ga = (0.0, 0.0,0.0), As = (0.25, -0.25, 0.5), what should I do then? This is different from the primitive cell and also only contains the one Ga and As atoms, thus, it is not possible for me to relabel atoms to reduce the symmetry. Is there any way to run wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li gangli@gmail.com mailto:gangli@gmail.com wrote: Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca wrote: Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower symmetry (in this case just translational symmetry), which will significantly decrease the computational performance. It is therefore not advised to do it without a special need. Oleg +++ GaAs P LATTICE,NONEQUIV.ATOMS: 8 1 P1 MODE OF CALC=RELA unit=bohr 10.841631 10.841631 10.841631 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ga1NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 8 Ga2NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 1 ISPLIT= 8 Ga3NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ga4NPT= 781 R0=0.5000 RMT=2. Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 8 As1NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.7500 Y=0.7500 Z=0.2500 MULT= 1 ISPLIT= 8 As2NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.7500 Y=0.2500 Z=0.7500 MULT= 1 ISPLIT= 8 As3NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.2500 Y=0.7500 Z=0.7500 MULT= 1 ISPLIT= 8 As4NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 1 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0.
Re: [Wien] wien2k with conventional cell?
Dear Prof. Blaha Thank you for your reply. This is actually a 'have-to' in my case, as these unit cell vectors are convenient for me to construct a slab (from the maximal localized wannier function) with surface at z-direction. I have tried with primitive cell in wien2k and rotated the basis after I got the full hopping matrix from wannier90, however the quality of the surface state structure is worse than what I obtained (in a pseudopotential code) with these convenient unit vectors for which I do not need to rotate basis. I still have a question: even if I use P lattice and indicate a, b, c and every angles, wien2k probably would still suggest me a new structure after the symmetry analysis which (very possibly) changes the unit cell vectors back to the primitive ones. How can I continue with my initial structure without encountering any problem if I do not accept the suggested structure from wien2k? thanks, Gang On Tue, Oct 29, 2013 at 9:54 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: In WIEN2k you cannot input a bravais matrix directly. If you really need to do this in such a cell (why at all ) , you have to use a P cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma (as angles between your basis vectors). In addition you have to transform the positions of As into fractions of these vectors On 10/29/2013 09:13 AM, Gang Li wrote: Dear all, As a follow-up question, taking GaAs as an example, if I actually want to work with an unit cell with the following lattice vectors: a1 = a*( 0.5, 0.5, 0.0), a2 = a*(-0.5, 0.5, 0.0), a3 = a*( 0.0, 0.5, 0.5), which contains only one Ga and one As atoms in each unit cell, at positions: Ga = (0.0, 0.0,0.0), As = (0.25, -0.25, 0.5), what should I do then? This is different from the primitive cell and also only contains the one Ga and As atoms, thus, it is not possible for me to relabel atoms to reduce the symmetry. Is there any way to run wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li gangli@gmail.com mailto:gangli@gmail.com wrote: Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca wrote: Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower symmetry (in this case just translational symmetry), which will significantly decrease the computational performance. It is therefore not advised to do it without a special need. Oleg ++**+ GaAs P LATTICE,NONEQUIV.ATOMS: 8 1 P1 MODE OF CALC=RELA unit=bohr 10.841631 10.841631 10.841631 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ga1NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 8 Ga2NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 1 ISPLIT= 8 Ga3NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ga4NPT= 781 R0=0.5000 RMT=2. Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 8 As1NPT= 781 R0=0.5000 RMT=2. Z: 33.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000
Re: [Wien] wien2k with conventional cell?
Change the angles slightly during init_lapw and change them back afterwards. The initialization will then be done without symmetry. On 10/29/2013 10:18 AM, Gang Li wrote: Dear Prof. Blaha Thank you for your reply. This is actually a 'have-to' in my case, as these unit cell vectors are convenient for me to construct a slab (from the maximal localized wannier function) with surface at z-direction. I have tried with primitive cell in wien2k and rotated the basis after I got the full hopping matrix from wannier90, however the quality of the surface state structure is worse than what I obtained (in a pseudopotential code) with these convenient unit vectors for which I do not need to rotate basis. I still have a question: even if I use P lattice and indicate a, b, c and every angles, wien2k probably would still suggest me a new structure after the symmetry analysis which (very possibly) changes the unit cell vectors back to the primitive ones. How can I continue with my initial structure without encountering any problem if I do not accept the suggested structure from wien2k? thanks, Gang On Tue, Oct 29, 2013 at 9:54 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: In WIEN2k you cannot input a bravais matrix directly. If you really need to do this in such a cell (why at all ) , you have to use a P cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma (as angles between your basis vectors). In addition you have to transform the positions of As into fractions of these vectors On 10/29/2013 09:13 AM, Gang Li wrote: Dear all, As a follow-up question, taking GaAs as an example, if I actually want to work with an unit cell with the following lattice vectors: a1 = a*( 0.5, 0.5, 0.0), a2 = a*(-0.5, 0.5, 0.0), a3 = a*( 0.0, 0.5, 0.5), which contains only one Ga and one As atoms in each unit cell, at positions: Ga = (0.0, 0.0,0.0), As = (0.25, -0.25, 0.5), what should I do then? This is different from the primitive cell and also only contains the one Ga and As atoms, thus, it is not possible for me to relabel atoms to reduce the symmetry. Is there any way to run wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li gangli@gmail.com mailto:gangli@gmail.com mailto:gangli@gmail.com mailto:gangli@gmail.com wrote: Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca wrote: Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower symmetry (in this case just translational symmetry), which will significantly decrease the computational performance. It is therefore not advised to do it without a special need. Oleg ++__+ GaAs P LATTICE,NONEQUIV.ATOMS: 8 1 P1 MODE OF CALC=RELA unit=bohr 10.841631 10.841631 10.841631 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ga1NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 8 Ga2NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 1
Re: [Wien] basic question
thank you very much. warm regards From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 29 October 2013 1:48 PM Subject: Re: [Wien] basic question x nn and case.outputnn lists all nn-distances. However, there is no tool which gives bond angles. In principle all data are available in nn, but it is not so easy to select useful angles as an output. For every structure you may have different angles of interest and for something like a distorted perovskite very many angles could be printed and including possible torsion angles So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) is the proper tool, as it lets you select the angle you are interested in. On 10/29/2013 08:38 AM, swati chaudhury wrote: Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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.at WWW: 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___ 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] help for dstart error
Dear Dr. Stefaan Thanks for your reply. Please find attached the struct file with this mail. The error I got is as follows: Commandline: *x dstart -c -c* Program input is: ** forrtl: severe (24): end-of-file during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp Image PCRoutineLineSource dstart 080C3F81 Unknown Unknown Unknown dstart 080C3505 Unknown Unknown Unknown dstart 0808C81E Unknown Unknown Unknown dstart 08068326 Unknown Unknown Unknown dstart 08067FC1 Unknown Unknown Unknown dstart 08073C14 Unknown Unknown Unknown dstart 080539C2 Unknown Unknown Unknown dstart 08052AD9 Unknown Unknown Unknown dstart 08049FC5 Unknown Unknown Unknown libc.so.6 0069FDE3 Unknown Unknown Unknown dstart 08049F01 Unknown Unknown Unknown 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/gga/wien2k/dstart dstart.def failed Continue with Looking forward to Your kind reply. With thanks and regards. Mamta On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. Including your case.struct will strongly increase your chances to get a useful reply. Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html VNWC2.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] wien2k with conventional cell?
Dear Prof. Blaha Thank you again for the kind help. I will try this out and get back to you. best, Gang On Tue, Oct 29, 2013 at 10:26 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Change the angles slightly during init_lapw and change them back afterwards. The initialization will then be done without symmetry. On 10/29/2013 10:18 AM, Gang Li wrote: Dear Prof. Blaha Thank you for your reply. This is actually a 'have-to' in my case, as these unit cell vectors are convenient for me to construct a slab (from the maximal localized wannier function) with surface at z-direction. I have tried with primitive cell in wien2k and rotated the basis after I got the full hopping matrix from wannier90, however the quality of the surface state structure is worse than what I obtained (in a pseudopotential code) with these convenient unit vectors for which I do not need to rotate basis. I still have a question: even if I use P lattice and indicate a, b, c and every angles, wien2k probably would still suggest me a new structure after the symmetry analysis which (very possibly) changes the unit cell vectors back to the primitive ones. How can I continue with my initial structure without encountering any problem if I do not accept the suggested structure from wien2k? thanks, Gang On Tue, Oct 29, 2013 at 9:54 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: In WIEN2k you cannot input a bravais matrix directly. If you really need to do this in such a cell (why at all ) , you have to use a P cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma (as angles between your basis vectors). In addition you have to transform the positions of As into fractions of these vectors On 10/29/2013 09:13 AM, Gang Li wrote: Dear all, As a follow-up question, taking GaAs as an example, if I actually want to work with an unit cell with the following lattice vectors: a1 = a*( 0.5, 0.5, 0.0), a2 = a*(-0.5, 0.5, 0.0), a3 = a*( 0.0, 0.5, 0.5), which contains only one Ga and one As atoms in each unit cell, at positions: Ga = (0.0, 0.0,0.0), As = (0.25, -0.25, 0.5), what should I do then? This is different from the primitive cell and also only contains the one Ga and As atoms, thus, it is not possible for me to relabel atoms to reduce the symmetry. Is there any way to run wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li gangli@gmail.com mailto:gangli@gmail.com mailto:gangli@gmail.com mailto:gangli@gmail.com** wrote: Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca wrote: Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower symmetry (in this case just translational symmetry), which will significantly decrease the computational performance. It is therefore not advised to do it without a special need. Oleg ++**__+ GaAs P LATTICE,NONEQUIV.ATOMS: 8 1 P1 MODE OF CALC=RELA unit=bohr 10.841631 10.841631 10.841631 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ga1NPT= 781 R0=0.5000 RMT=2. Z: 31.0 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= 8 Ga2NPT= 781
Re: [Wien] help for dstart error
Dear Sir, For convenience I am also pasting the data of dstart file here VN H LATTICE,NONEQUIV.ATOMS: 2187_P-6m2 MODE OF CALC=RELA unit=ang 5.196749 5.196749 5.007776 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 V NPT= 781 R0=0.5000 RMT=1.9600 Z: 23.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.3300 Y=0.6600 Z=0.5000 MULT= 3 ISPLIT= 8 -2: X=0.3300 Y=0.6700 Z=0.5000 -2: X=0.3400 Y=0.6700 Z=0.5000 N NPT= 781 R0=0.0001 RMT=0.0200 Z: 7.0 LOCAL ROT MATRIX:0.000 0.8660254 0.500 0.000-0.500 0.8660254 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 1 0 0. -1 0 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 1 0 0. 0 1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 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 0-1 0 0. 1-1 0 0. 0 0-1 0. 7 0-1 0 0. 1-1 0 0. 0 0 1 0. 8 1 0 0 0. 0 1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0. 10 1 0 0 0. 1-1 0 0. 0 0-1 0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 12 With thanks and regards. mamta On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan mamta.chauha...@gmail.comwrote: Dear Dr. Stefaan Thanks for your reply. Please find attached the struct file with this mail. The error I got is as follows: Commandline: *x dstart -c -c* Program input is: ** forrtl: severe (24): end-of-file during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp Image PCRoutineLineSource dstart 080C3F81 Unknown Unknown Unknown dstart 080C3505 Unknown Unknown Unknown dstart 0808C81E Unknown Unknown Unknown dstart 08068326 Unknown Unknown Unknown dstart 08067FC1 Unknown Unknown Unknown dstart 08073C14 Unknown Unknown Unknown dstart 080539C2 Unknown Unknown Unknown dstart 08052AD9 Unknown Unknown Unknown dstart 08049FC5 Unknown Unknown Unknown libc.so.6 0069FDE3 Unknown Unknown Unknown dstart 08049F01 Unknown Unknown Unknown 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/gga/wien2k/dstart dstart.def failed Continue with Looking forward to Your kind reply. With thanks and regards. Mamta On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. Including your case.struct will strongly increase your chances to get a useful reply. Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.htmlhttp://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] help for dstart error
Your second atom has RMT=0.0200 must be a very very small atom seems youre structure file is wrong, you need to correct it 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 Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Mamta Chauhan [mamta.chauha...@gmail.com] Gesendet: Dienstag, 29. Oktober 2013 10:54 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] help for dstart error Dear Sir, For convenience I am also pasting the data of dstart file here VN H LATTICE,NONEQUIV.ATOMS: 2187_P-6m2 MODE OF CALC=RELA unit=ang 5.196749 5.196749 5.007776 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 V NPT= 781 R0=0.5000 RMT=1.9600 Z: 23.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.3300 Y=0.6600 Z=0.5000 MULT= 3 ISPLIT= 8 -2: X=0.3300 Y=0.6700 Z=0.5000 -2: X=0.3400 Y=0.6700 Z=0.5000 N NPT= 781 R0=0.0001 RMT=0.0200 Z: 7.0 LOCAL ROT MATRIX:0.000 0.8660254 0.500 0.000-0.500 0.8660254 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 1 0 0. -1 0 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 1 0 0. 0 1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 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 0-1 0 0. 1-1 0 0. 0 0-1 0. 7 0-1 0 0. 1-1 0 0. 0 0 1 0. 8 1 0 0 0. 0 1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0. 10 1 0 0 0. 1-1 0 0. 0 0-1 0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 12 With thanks and regards. mamta On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan mamta.chauha...@gmail.commailto:mamta.chauha...@gmail.com wrote: Dear Dr. Stefaan Thanks for your reply. Please find attached the struct file with this mail. The error I got is as follows: Commandline: x dstart -c -c Program input is: forrtl: severe (24): end-of-file during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp Image PCRoutineLineSource dstart 080C3F81 Unknown Unknown Unknown dstart 080C3505 Unknown Unknown Unknown dstart 0808C81E Unknown Unknown Unknown dstart 08068326 Unknown Unknown Unknown dstart 08067FC1 Unknown Unknown Unknown dstart 08073C14 Unknown Unknown Unknown dstart 080539C2 Unknown Unknown Unknown dstart 08052AD9 Unknown Unknown Unknown dstart 08049FC5 Unknown Unknown Unknown libc.so.6 0069FDE3 Unknown Unknown Unknown dstart 08049F01 Unknown Unknown Unknown 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/gga/wien2k/dstart dstart.def failed Continue with Looking forward to Your kind reply. With thanks and regards. Mamta On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier stefaan.cotten...@ugent.bemailto:stefaan.cotten...@ugent.be wrote: I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. Including your case.struct will strongly increase your chances to get a useful reply. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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
[Wien] Xcrysden
Dear Anton Kokalj sir, Is there any demo version of XCrysden available? Is it possible to install in windows 7 or windows 8 system? If yes, then how to do, please guide me. Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India___ 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] (no subject)
sorry as i have not posted the problem in better way, Actually i am calculating the bandstructure of a halfmetallic heusler alloy. instead of a semiconductor as it should be in the spin down configuration, i am getting a band structure which is slightly above the fermi level. The material is Co2CrGa i hope now the problem is understandable ___ 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] (no subject)
Your result should be correct, Co2CrGa is not a type I half metal, see the article: Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds H C Kandpal, G H Fecher, and C Felser; J. Phys. D: Appl. Phys. 40 (2007) 1507–1523 or the textbook Spintronics, Eds.: C. Felser, G. H. Fecher; Springer (2013) 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 Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;idris.09 idris [idris...@gmail.com] Gesendet: Dienstag, 29. Oktober 2013 11:40 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] (no subject) sorry as i have not posted the problem in better way, Actually i am calculating the bandstructure of a halfmetallic heusler alloy. instead of a semiconductor as it should be in the spin down configuration, i am getting a band structure which is slightly above the fermi level. The material is Co2CrGa i hope now the problem is understandable ___ 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
