[Wien] plane wave exhausted error
Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India SnS2.cif Description: Binary data SnS2_Vopt_GGA_initial.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] plane wave exhausted error
Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]). I see: ... H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 ... ATOM -2: X=0. Y=0.6667 Z=0.23026000 ... Refer to the previous mailing list post last week and links herein [2] about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs to be 0.) and 2/3, respectively. [1] https://en.wikipedia.org/wiki/List_of_text_editors [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html On 1/24/2020 4:54 AM, shamik chakrabarti wrote: Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, 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] plane wave exhausted error
Dear Gavin, Thanks a lot!. Our problem is solved & the calculation is running fine. with regards, On Fri, 24 Jan 2020 at 17:52, Gavin Abo wrote: > Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]). > > I see: > > ... > > H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 > > ... > > ATOM -2: X=0. Y=0.6667 Z=0.23026000 > > ... > > Refer to the previous mailing list post last week and links herein [2] > about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs to > be 0.) and 2/3, respectively. > [1] https://en.wikipedia.org/wiki/List_of_text_editors > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html > > On 1/24/2020 4:54 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > We are trying to simulate the properties > of SnS2. We have created a struct file from cif file of SnS2 and then have > modified the structure according to rietveld refinement. However we are > getting error "plane wave exhausted" due to the wrong struct file created > during initialization. I am sending both the cif file and the modified > struct files herewith this mail for your reference. > > We are getting this wrong struct file during "save structure". > > Please convey us what we are supposed to do. Thanks in advance. > > with regards, > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, 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. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, 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] plane wave exhausted error
Edit your cif file and change S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d to S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d PS: cif2struct has already an automatic fix for inaccurate positions for hexagonal symmetry, but not yet for trigonal cases. The next version of cif2struct will have it. On 1/24/20 12:54 PM, shamik chakrabarti wrote: Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
