Re: [Wien] nnn too small
Okay sir i'll try to update the latest version. Thank you for your help Afiq Radzwan, Master of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, MALAYSIA. af...@live.utm.my afiqradzwan1...@gmail.com +601112108576 On Thu, Aug 3, 2017 at 4:59 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Your struct file works nicely with WIEN2k_17. Update your wien2k. > > Note: you must follow the suggestions of sgroup ! (inversion) > > (PS: do you really need such a thick slab ??? > for such a large cell you should use larger, carefully selected RMTs and > you will need a powerful cluster with many cores using mpi) > > > On 08/02/2017 01:35 PM, afiq radzwan wrote: > >> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I >> have problem with initialization after constructing supercell. I am >> trying to increase the unit cell up to 6 unit in z direction and I got >> these on my terminal for x nn: >> >> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax >> (about >> 1.d-5, 20)] >> 2 >> DSTMAX: 236.73903510 >> iix,iiy,iiz 12 33 2 264.09729600 >>246.52669800426.55682000 >> nnn too small >> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w >> >> >> But everything is okay with 5 unit cell. Is it an error? and how to fix >> it? >> >> >> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, >> but I couldn't solve my problem. >> >> >> Thanks and regards >> >> >> Afiq Radzwan, >> Doctor of philosophy(Physics) candidate >> Department of Physics, >> Faculty of Science, >> Universiti Teknologi Malaysia, >> 81310 UTM Johor Bahru, JOHOR, >> Malaysia <tel:+60%2011-1210%208576> >> >> >> ___ >> 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/wi >> e...@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/wi > e...@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] nnn too small
but sir even I change dlimit & dstmax with different value such as 0.5,1 and 20, the result is still the same Afiq Radzwan, Master of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, MALAYSIA. af...@live.utm.my afiqradzwan1...@gmail.com +601112108576 On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > As the code suggests, change dlimit & dstmax, e.g. enter > > 2 1.d-5 20 > > (not "2"). > > I am 98% certain this will remove the issue. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > On Aug 2, 2017 06:35, "afiq radzwan" <afiqradzwan1...@gmail.com> wrote: > > Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I > have problem with initialization after constructing supercell. I am trying > to increase the unit cell up to 6 unit in z direction and I got these on > my terminal for x nn: > > specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax > (about > 1.d-5, 20)] > 2 > DSTMAX: 236.73903510 > iix,iiy,iiz 12 33 2 264.09729600 >246.52669800426.55682000 > nnn too small > 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w > > > But everything is okay with 5 unit cell. Is it an error? and how to fix it? > > > I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, > but I couldn't solve my problem. > > > Thanks and regards > > > Afiq Radzwan, > Doctor of philosophy(Physics) candidate > Department of Physics, > Faculty of Science, > Universiti Teknologi Malaysia, > 81310 UTM Johor Bahru, JOHOR, > Malaysia <+60%2011-1210%208576> > > > > ___ > 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
[Wien] nnn too small
Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I have problem with initialization after constructing supercell. I am trying to increase the unit cell up to 6 unit in z direction and I got these on my terminal for x nn: specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 DSTMAX: 236.73903510 iix,iiy,iiz 12 33 2 264.09729600 246.52669800426.55682000 nnn too small 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w But everything is okay with 5 unit cell. Is it an error? and how to fix it? I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but I couldn't solve my problem. Thanks and regards Afiq Radzwan, Doctor of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, Malaysia <+60%2011-1210%208576> ___ 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] XC-functional Option 15 in version 16
Dear WIEN2K users, I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before this in version 13, I was running using XC-functional option 15(EV-GGA) and I want to run the same XC-functiona in version 16 but its use different format in case.in0 to define XC-functional instead of numerical format. So by referring to SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my case.in0 as shown below:- TOT EX_EV93 EC_PW91 VX_EV93 VC_PW91 (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) NR2V IFFT (R2V) 90 30 902.00 1min IFFT-parameters, enhancement factor, iprint But I tried to calculate the total DOS in version 16 using the same structure(case.struct) with the same value of kpoint, rkmax and gmax as I ran before in version 13, I cannot get the same band gaps in version 13. Same goes to my bandstructure. My questions are 1) Is it EV-GGA in option 15 in version 13 same in version 16? 2) is there any way to use the numerical format to define XC- functional as in version 13? I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but I couldn't solve my problem. Thanks and regards Afiq Radzwan, Doctor of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, MALAYSIA. af...@live.utm.my afiqradzwan1...@gmail.com +601112108576 ___ 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] Problem with structure construction
Dear Prof. Blaha *,*Thank you very much for your information. Thanks and regards Afiq Radzwan, Universiti Teknologi Malaysia. On Tue, Feb 21, 2017 at 8:05 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > If I understand you correctly, your unit cell has already 20 atoms, and > you want to create a 1x1x50 supercell ? > > This gives 1000 atoms !! ?? > > Without symmetry, this is beyond the limit what wien2k presently accepts > (the atomic numbering has only 3 digits, so allows at most 999 atoms) and > also beyond your computer resources (just 32 cores ?). > > > Peter Blaha > > > > On 02/21/2017 12:31 PM, afiq radzwan wrote: > >> Dear WIEN2K users, >> I am running wien2K version 13 on a 32-core machine.I have problem in >> constructing supercell. I am trying to increase the unit cell up to 50 >> unit in z direction both using x supercell and structeditor and I got >> these kind of errors: >> >> For x supercell: >> >> Fatal Error occured: >> Error writing to file: >> case_super.struct >> >> Program terminated. >> >> 0.0u 0.0s 0:49.70 0.0% 0+0k 1856+224io 9pf+0w >> >> For structeditor >> >> warning: broken pipe >> >> For each of unit cell consist of 20 atoms. Please can anyone tell me >> about this problem and how can i solve it. i will be very thankful to you. >> >> Thanks and regards >> Afiq Radzwan, >> Universiti Teknologi Malaysia, >> >> >> >> ___ >> 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/wi >> e...@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/wi > e...@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] Problem with structure construction
Dear WIEN2K users, I am running wien2K version 13 on a 32-core machine.I have problem in constructing supercell. I am trying to increase the unit cell up to 50 unit in z direction both using x supercell and structeditor and I got these kind of errors: For x supercell: Fatal Error occured: Error writing to file: case_super.struct Program terminated. 0.0u 0.0s 0:49.70 0.0% 0+0k 1856+224io 9pf+0w For structeditor warning: broken pipe For each of unit cell consist of 20 atoms. Please can anyone tell me about this problem and how can i solve it. i will be very thankful to you. Thanks and regards Afiq Radzwan, Universiti Teknologi Malaysia, ___ 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
