Re: [Wien] to change an atom in the unit cell
On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote: atom, (below is the .struct file), for creating the 2 vacancies i replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X= 0. Y=0.5000 Z=0.2500) That should work, but the ‘struct’ is a fixed-format file, so you have to be really careful not to mess it up (try “overwrite” mode in your favorite editor). HTH, Elias cugas2 B LATTICE,NONEQUIV.ATOMS: 3122_I-42d MODE OF CALC=RELA unit=ang 10.027836 10.027836 19.840242 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 ATOM -1:X= 0. Y=0.5000 Z=0.2500 Cu NPT= 781 R0=0.5000 RMT=2.2000 Z: 29.0 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=0.5000 MULT= 2 ISPLIT= 8 ATOM 2:X= 0. Y=0.5000 Z=0.7500 Ga NPT= 781 R0=0.5000 RMT=2. Z: 31.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.25540025 Y=0.2500 Z=0.1250 MULT= 4 ISPLIT= 8 ATOM 3:X= 0.2500 Y=0.74459975 Z=0.8750 ATOM 3:X= 0.74459975 Y=0.7500 Z=0.1250 ATOM 3:X= 0.7500 Y=0.25540025 Z=0.8750 S NPT= 781 R0=0.0001 RMT=1.8000 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS ___ 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] to change an atom in the unit cell
Sent from my BlackBerry wireless device from MTN -Original Message- From: AJAY SINGH VERMA ajay_...@hotmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Wed, 18 Sep 2013 15:14:39 To: wien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users w...@zeus.theochemtuwien.ac.at Subject: [Wien] to change an atom in the unit cell ___ 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] to change an atom in the unit cell
sir, thank u for the reply, sir i had asked 1 more question to replace one of the Cu atom to Ga(in the similar way as given in the research article, First-principles studies on the electronic and optical properties of CuAlSe2 and CuAl5Se8, Journal of Physics and Chemistry of Solids 73 (2012) 617–621) As u can see that in .struct file we have only one Cu atom left and if i change this, whole of the unit cell will contain no Cu atom..then hw can i do the replacement given in the research article If you have time please hv a look on the .struct file in xcrysden in which the single alone Cu atom in the middle hv to replace by Ga ((but how???) thank you Date: Wed, 18 Sep 2013 12:54:41 +0200 From: elias.assm...@gmail.com To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] to change an atom in the unit cell On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote: atom, (below is the .struct file), for creating the 2 vacancies i replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X= 0. Y=0.5000 Z=0.2500) That should work, but the ‘struct’ is a fixed-format file, so you have to be really careful not to mess it up (try “overwrite” mode in your favorite editor). HTH, Elias cugas2 B LATTICE,NONEQUIV.ATOMS: 3122_I-42d MODE OF CALC=RELA unit=ang 10.027836 10.027836 19.840242 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 ATOM -1:X= 0. Y=0.5000 Z=0.2500 Cu NPT= 781 R0=0.5000 RMT=2.2000 Z: 29.0 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=0.5000 MULT= 2 ISPLIT= 8 ATOM 2:X= 0. Y=0.5000 Z=0.7500 Ga NPT= 781 R0=0.5000 RMT=2. Z: 31.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.25540025 Y=0.2500 Z=0.1250 MULT= 4 ISPLIT= 8 ATOM 3:X= 0.2500 Y=0.74459975 Z=0.8750 ATOM 3:X= 0.74459975 Y=0.7500 Z=0.1250 ATOM 3:X= 0.7500 Y=0.25540025 Z=0.8750 S NPT= 781 R0=0.0001 RMT=1.8000 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS ___ 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] to change an atom in the unit cell
On 09/18/2013 02:14 PM, AJAY SINGH VERMA wrote: thank u for the reply, sir i had asked 1 more question to replace one of the Cu atom to Ga As u can see that in .struct file we have only one Cu atom left and if i change this, whole of the unit cell will contain no Cu atom. Ok, I misread what your problem was, sorry. In this case you need to (1) create a supercell (e.g. in ‘octave’ with the ‘structeditor’ suit of functions, or using the ‘supercell’ program, both of which come with Wien) (2) split the equivalent positions in a suitable way (i.e., reduce MULT); you can do this with an editor like you did, or with ‘structeditor’ or maybe also with StructGen under ‘w2web’ (3) remove Cu's as desired (4) replace Cu-Ga as desired (if you do this in an editor, you have to make sure that you change the name, Z, and R0 consistently) (5) run ‘nn’, ‘symmetry’, and ‘sgroup’ to get the “real” multiplicities. More information about all of these steps should be available in the list archives, as well as the documentation. Elias ___ 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] gap with hybrid functional
dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] gap with hybrid functional
Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote: dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] gap with hybrid functional
Dear Dr. Tran and WIEN2k community, I have a question related to this topic. DOS plot with the -hf switch is truncated at a lower energy than Emax value in the case.int file. The Emax in -hf mode is determined by the nband variable in case.inhf file? Could you please tell me the detailed definition of the DOS plot generation with full hybrid functional calculation? Thank you in advance Shinichi Nishimura On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote: Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote: dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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
