Re: [Wien] Error for sphere overlapping
Dear Abo I have checked case.in0 it shows following: TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)NR2V How to manage this error if there is format difference. RegardsBatsaikhan.T On Wednesday, June 3, 2015 7:01 AM, Gavin Abo gs...@crimson.ua.edu wrote: As the error indicates, there is a problem with the contents of the c-mini.in0 file. Without seeing what is in c-mini.in0, it is hard to know what is wrong. The case.in0 format has changed between 13.1 and 14.2. The functionals used to be specified with a number like 13 for PBE, but now they are specify with a string like XC_PBE. So maybe the problem is due to the format changed. For details on the new format of case.in0, see section 7.1.3 Input on page 106 of the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. On 6/2/2015 10:39 AM, B Tankhilsaihan wrote: Hello Abo Thank you for your help I updated software now i am running on Wien2k_14.2 when i run mini_position do i need to restore previous SCF calculation or It does new SCF itself ? Is there something to do with previous SCF calculation in the mini_position? I assuming not and created new session but i got error when I do initialization. The error occurs in x dstart as following | forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0 Image PCRoutineLineSource dstart 00455C26 Unknown Unknown Unknown dstart 004108D6 make_inter_35 make_inter.F dstart 0040D988 MAIN__ 21 dstart.F dstart 00402ED6 Unknown Unknown Unknown libc.so.6 2B61153F1A40 Unknown Unknown Unknown dstart 00402DC9 Unknown Unknown Unknown 3.4u 0.1s 0:03.55 99.7% 0+0k 0+13120io 0pf+0w error: command /home/wgfkp/wien2k/dstart dstart.def failed | Inputs are same as previous calculation which is done without error. Regards Batsaikhan.T ___ 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] Error for sphere overlapping
As the error indicates, there is a problem with the contents of the c-mini.in0 file. Without seeing what is in c-mini.in0, it is hard to know what is wrong. The case.in0 format has changed between 13.1 and 14.2. The functionals used to be specified with a number like 13 for PBE, but now they are specify with a string like XC_PBE. So maybe the problem is due to the format changed. For details on the new format of case.in0, see section 7.1.3 Input on page 106 of the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. On 6/2/2015 10:39 AM, B Tankhilsaihan wrote: Hello Abo Thank you for your help I updated software now i am running on Wien2k_14.2 when i run mini_position do i need to restore previous SCF calculation or It does new SCF itself ? Is there something to do with previous SCF calculation in the mini_position? I assuming not and created new session but i got error when I do initialization. The error occurs in x dstart as following forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0 Image PCRoutineLineSource dstart 00455C26 Unknown Unknown Unknown dstart 004108D6 make_inter_35 make_inter.F dstart 0040D988 MAIN__ 21 dstart.F dstart 00402ED6 Unknown Unknown Unknown libc.so.6 2B61153F1A40 Unknown Unknown Unknown dstart 00402DC9 Unknown Unknown Unknown 3.4u 0.1s 0:03.55 99.7% 0+0k 0+13120io 0pf+0w error: command /home/wgfkp/wien2k/dstart dstart.def failed Inputs are same as previous calculation which is done without error. Regards Batsaikhan.T ___ 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] Error for sphere overlapping
Yes, you can try decreasing the RMT, where it is recommended to use setrmt (terminal) or set automatically RMT and continue editing (w2web) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html , http://www.wien2k.at/reg_user/faq/rmt.html ]. Or you might want to upgrade from WIEN2k 13.1 to 14.2 in order to use reduce_rmt_lapw that was released in WIEN2k 14.1. As it says on the webpage at http://www.wien2k.at/reg_user/updates/ : *reduce_rmt_lapw*: (should be called when a structure optimization stops due to overlapping spheres. It will save the current calc. as case_old_rmt_XX, reduce sphere sizes by a certain amount (3 % or -r XX) and extrapolate densities on the new radial mesh, so that afterwards you can easily continue with the minimization) However, if any of the atomic positions have moved too close to each other, decreasing the RMT might not work and the atomic positions would have to be adjusted so that the atoms do not overlap. Check the failing struct file with xcrysden and/or x nn, these programs can help you see if the atomic positions are too close. I assume the Li positions are constrained in the calculation as you mentioned before [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12403.html ]. I haven't tried constraining positions during optimization. So I don't know, but maybe constraining positions can also lead to such a problem. Also, your RMT of Li looks like it might be too small. From what I have seen in literature, the RMT of Li in LiFePO4 is around 1.97 a.u. [ J. Phys.: Condens. Matter vol. 22 p. 275501 (2010): http://dx.doi.org/10.1088/0953-8984/22/27/275501 ]. On 5/28/2015 4:39 AM, B Tankhilsaihan wrote: Hello Dear Wien2k users I am running calculation of minimization on Wien2k_13.01. I faced with error that caused by sphere overlapping due to atomic movement. My structure is LiFePO4 and I chose Rmt as following Li-0.88 Fe-2.0 P-1.66 O-1.21 Then how can i solve this error? Can I decrease these values more? Thanks in advance Regards Tankhilaa ___ 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
