[Wien] Help needed in DFTD3 of layered structure
Hi, We have looked at this problem and it seems that there is a bug in the DFTD3 package. The forces are wrong for the Becke-Johnson (bj) damping function when they are calculated analytically. Unfortunately, this is just what corresponds to the default choice in case.indftd3. We will mention this problem to the authors of the DFTD3 package, but at the moment there are several alternatives to get correct forces: 1) choose "yes" for "num" (last line of case.indftd3) such that the forces are calculated numerically. Note that the numerical calculation of forces for the 3-body-term abc may take some time. If this is really a problem, then switch off the 3-body term (choose "no" for "abc"). 2) choose the "zero" (instead of bj) damping function (1st line of case.indftd3). Thanks for having pointed out the problem. F. Tran Dear users and developers, i am using DFT-D3 for calculation of structure optimization of bulk MoS2. For the minimum energy structure (calculated by including dftd3) there is huge a net attractive force on the S atom (-2810 mRy/bohr). When I am trying to minimize the forces, the energy of system goes high making it unstable. How to find the stable atomic positions? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, 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] int:rho,tauw,grho,g2rho messages in case.dayfile
Dear Wien2k mailing list, I have recently noticed a lot of messages like this being printed by lapw0 -p in my case.dayfiles: int:rho,tauw,grho,g2rho 4.554539522661150E-002 0.120617172558130 0.148237064127382 0.224103059146677 tauwrong= 0.117956979950693 This is with mBJ, and my cases are some quite large amorphous-like dioxide cells. There are no other errors or warnings and the calculations are converging well. However as I have never seen those before, I'm rather checking if those messages are harmless or if this is a sign of some possible problem and if I should do something about this. Best regards Pavel Ondračka ___ 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] int:rho,tauw,grho,g2rho messages in case.dayfile
For some information regarding "tauwrong", see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015867.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/015038.html On 10/27/2014 4:30 AM, Pavel Ondracka wrote: Dear Wien2k mailing list, I have recently noticed a lot of messages like this being printed by lapw0 -p in my case.dayfiles: int:rho,tauw,grho,g2rho 4.554539522661150E-002 0.120617172558130 0.148237064127382 0.224103059146677 tauwrong= 0.117956979950693 This is with mBJ, and my cases are some quite large amorphous-like dioxide cells. There are no other errors or warnings and the calculations are converging well. However as I have never seen those before, I'm rather checking if those messages are harmless or if this is a sign of some possible problem and if I should do something about this. Best regards Pavel Ondračka ___ 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] mBJ
Dear WIEN2k users,I am doing mBJ calculations on ScN-RS.All the steps has been done without any problem.After changing PRATT mixing from 0.2 to .3 to --- 0.5 and run another scf cycle:run_lapw -NI -i 1I got the following: LAPW0 ENDforrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-1/ScN-1.vrespsumImage PC Routine Line Source lapw0 080FFF40 Unknown Unknown Unknownlapw0 080FE7D1 Unknown Unknown Unknownlapw0 080D346A Unknown Unknown Unknownlapw0 080AB5C2 Unknown Unknown Unknownlapw0 080BBA0D Unknown Unknown Unknownlapw0 080779B2 Unknown Unknown Unknownlapw0 08049C36 Unknown Unknown Unknownlibc.so.6 00642E16 Unknown Unknown Unknownlapw0 08049B61 Unknown Unknown Unknown > stop errorI need your help .Thank you very much in advance.Mohammed ___ 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] mBJ
Hi, You have probably not done the step which consists of generating the files case.vrespsum and case.r2v with LDA or PBE before the mBJ calculation. For this step, you have to do: 1) choose LDA or PBE in case.in0 2) cp $WIENROOT/SRC_templates/template.inm_vresp case.inm_vresp 3) run_lapw -NI -i 1 If your version of WIEN2k is not too old, then you should have the script init_mbj_lapw that is recommended to use. F. Tran On Mon, 27 Oct 2014, Mohammed Abujafar wrote: Dear WIEN2k users, I am doing mBJ calculations on ScN-RS.All the steps has been done without any problem.After changing PRATT mixing from 0.2 to .3 to --- 0.5 and run another scf cycle: run_lapw -NI -i 1 I got the following: LAPW0 END forrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-1/ScN-1.vrespsum Image PC Routine Line Source lapw0 080FFF40 Unknown Unknown Unknown lapw0 080FE7D1 Unknown Unknown Unknown lapw0 080D346A Unknown Unknown Unknown lapw0 080AB5C2 Unknown Unknown Unknown lapw0 080BBA0D Unknown Unknown Unknown lapw0 080779B2 Unknown Unknown Unknown lapw0 08049C36 Unknown Unknown Unknown libc.so.6 00642E16 Unknown Unknown Unknown lapw0 08049B61 Unknown Unknown Unknown > stop error I need your help .Thank you very much in advance. Mohammed ___ 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] w2web rhomb_in5 description
Dear Prof. Blaha, When you have a chance, can you have a look at the sentence regarding rhomb_in5 on page 155 of the Wien2k 14.2 usersguide: /You can find this programusing "Run Programs -> Other Goodies" from *w2web*.// / I believe it is remnant of "WIEN in a box" like hex2rhomb was [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011530.html ]. To avoid confusion [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-January/020462.html ], an small update to the usersguide might be necessary. Thanks, Gavin ___ 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] w2web rhomb_in5 description
Thank's for the hint. This line refers in fact to the old "wien in a box" and will be removed in the next version. One has to use the command line and type in: rhomb_in5 In any case. I recommend strongly to use xcrysden for this task, otherwise you may not "know" what you are plotting Am 27.10.2014 20:26, schrieb Gavin Abo: Dear Prof. Blaha, When you have a chance, can you have a look at the sentence regarding rhomb_in5 on page 155 of the Wien2k 14.2 usersguide: /You can find this programusing “Run Programs -> Other Goodies” from *w2web*.// / I believe it is remnant of "WIEN in a box" like hex2rhomb was [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011530.html ]. To avoid confusion [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-January/020462.html ], an small update to the usersguide might be necessary. Thanks, Gavin ___ 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
