[Wien] (no subject)
> 1. Usually the case.in1 generated by default is more than sufficient to get > a good value of total energy. Why does it not work with Fe? > 2. Can we know a priori that the default case.in1 would not work for a > certain element or any system? In general an LO has to be included when the same level of the underlying shell does not fully belong to the core. This is done automatically by WIEN2k. One in fact expands the basis set with functions that are linked to occupied orbitals. With L=2 in iron this is not the case. The corresponding LO is only used for an improved flexibility, and this basis function is similar to an unoccupied orbital. The question whether an additional LO has to be included, is a matter of trial-and-error: you just wait and see if the original basis set suffices or not. With kind regards Kurt Lejaeghere > > > -Original Message- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt > Lejaeghere > Sent: Friday, June 25, 2010 1:21 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] (no subject) > > You asked this question before: > > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012829.html > (questions 1 and 2) > > With kind regards > > Kurt > > Citeren "Ghosh SUDDHASATTWA" : > >> Dear Kurt, >> We do have to add a local orbital in case of Fe_225. But, do you know in >> which cases do we have to add local orbitals. There is not much change in >> the total energy even when we do not add the LO. It is added to remove any >> warnings in the scf files. >> But, in what cases and when do we have to add a LO. >> >> Any suggestions >> >> Suddhasattwa >> >> -Original Message- >> From: wien-bounces at zeus.theochem.tuwien.ac.at >> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt >> Lejaeghere >> Sent: Thursday, June 24, 2010 10:29 PM >> To: ?? >> Cc: wien at zeus.theochem.tuwien.ac.at >> Subject: Re: [Wien] (no subject) >> >> I do not find any problems. You have probably used too many trial >> files in the same directory, maybe with too small a cut-off energy. I >> recommend you start over in a new directory with only the same >> struct-file. You should use a cut-off energy of -7 since clear >> semi-core states can be found and core leakage occurs. >> >> With kind regards >> >> Kurt Lejaeghere >> Ghent University, Belgium >> >> Citeren ?? : >> >>> Sir, >>>I have seen your answers about "QTL Warning for Fe_cubic_Space >>> Group 225" in Wien mailing list. I have met the same problem or even >>> worse: an "L2main - QTL-B Error" is reported. I have tried many ways >>> but cannot remove the error. The associated files are listed in >>> attachments. any suggentions will be appreciated! >>> >> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] meta-GGA
Hello all WIEN2k users I have a question about meta-GGA. In the usersguid there is scentence about TPSS " Onlu Exc is obtained that way, Vxc of standard PBE is used" Does it mean that TPSS results for band gaps are the same of PBE-GGA? For which quantities the energy and for wich quantities the potiential is used? ? Thanks in advance. Best Wishes -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/aabeacb7/attachment.htm>
[Wien] meta-GGA
Yes, TPSS is implemented only for Exc. So, indxc=27 means TPSS for Exc and PBE for Vxc. This means that the band structures obtained with indxc=13 and 27 are the same. On Sat, 26 Jun 2010, Amene Nouri wrote: > Hello all WIEN2k users > I have a question about meta-GGA. > In the usersguid there is scentence about TPSS " Onlu Exc is obtained that > way, Vxc of standard PBE is used" > Does it mean that TPSS results for band gaps are the same of PBE-GGA? > For which quantities the energy and for wich quantities the potiential is > used? > ? > Thanks in advance. > Best Wishes > > >
[Wien] mini. position
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations is to relax the system of diluted metal - FeZn35. I used the function of mini. postion. In order to getting a quick calculation, I set the RMT*KMAX = 5.5 following the suggestion in optimize note for d electron and the kpoints = 1000. The job finished successfully. Then I used the relax structure to do a regular calculation, setting the RMAX = 7.0 and the kpoints 11x11x11. But the result shows the FORCE is still large, not < 2 mRy/a.u. What's the problem? Now I did another relaxtion, by setting the RMAX = 6.0 and kpoints still equals 1000. I find there is something different between the file FeZn35_relax.scf and FeZn35_relax.scf_mini ---FeZn35_relax.scf :FOR002: 2.ATOM 55.376 45.633 31.372 0.068 partial forces :FOR002: 2.ATOM 67.590 56.196 37.556 0.052 partial forces :FOR002: 2.ATOM 73.927 61.579 40.906 0.023 partial forces :FOR002: 2.ATOM125.826105.571 68.460 -0.112 partial forces :FOR002: 2.ATOM132.626111.224 72.242 -0.082 partial forces :FOR002: 2.ATOM136.570114.077 75.085 0.012 partial forces :FOR002: 2.ATOM133.440111.171 73.806 -0.016 partial forces :FOR002: 2.ATOM128.884107.276 71.434 -0.027 partial forces :FOR002: 2.ATOM126.989105.807 70.221 -0.026 partial forces :FOR002: 2.ATOM124.793104.020 68.941 -0.019 partial forces :FOR002: 2.ATOM120.540100.665 66.306 -0.014 partial forces :FOR002: 2.ATOM117.034 97.726 64.394 -0.027 partial forces :FOR002: 2.ATOM115.334 96.375 63.354 -0.024 partial forces -- ---FeZn35_relax.scf_mini -- :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces --- I read the UG and notice that the case.scf_mini can be used to monitor the relaxtion process and the above value in case.scf_mini shows there comes to one relax structure. While the case.scf file shows the process of self-consistent of one structure. However, there should not be such a huge difference between the two files of the force on the same atom. Any suggestion will be appriciated. Thank you in advanced! Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/2e2e2486/attachment.htm>
[Wien] severe bug in x_lapw
Dear Pawel Lesniak,, I got the same \n error but when looking into x_lapw file I could not see \r\n. Can you tell us how to do this correction. Yassin 2010/6/22 > > > > I cannot verify this this. > > > It's possible. Described problem is caused by file attached in previous > mail - it has \r\n at the end of lines instead > of just \n (maybe that's just thunderbird under linux adds \r\n ?). > If one corrects this - everything is fine. > ntout > Regards, > Pawel Lesniak > > > yhzhao schrieb: > >> Dear Prof. Blaha, > >> I don't know if there is still some errors in the updated x_lapw. > >> It echo an error message " 'nknown option: `-", when I type x in the > >> command line, which should give the help message of x in the past > >> version x_lapw. > >> Is there anything wrong with it? > >> Regards, > >> yonghong > >> On 2010???06?��22?�? 04:19, Peter Blaha wrote:> > Yes, the tarball of > >> WIEN2k_10.1 has been updated.>> Roberto Iglesias schrieb:>> Dear > >> Peter>>>> Has this bug been corrected in the WIEN2k_10.1 tarball that > >> can be >> found in the WIEN2k web? I haven't yet installed this new > >> version and >> I would like to know if we need to substitute the x_lapw > >> script by >> the one you submitted prior to installation.>>>> Thanks a > >> lot!>>>> Roberto>>>> Roberto Iglesias Pastrana>> Departament of > >> Physics>> Universidad de Oviedo>> C/ Calvo Sotelo, s/n 33007 Oviedo>> > >> SPAIN>> Tel.: +34 985102898>> +34 985458136>> Fax: +34 985103324>> > >> e-mail: roberto at uniovi.es>>>> At 22:03 21/06/2010, Peter Blaha > wrote:>>> > >> Unfortunately there is a fairly severe problem in x_lapw>>> In > >> WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into>>> > >> case.in1. This is done for x lapw2; but not for x lapw2 -c nor>>> for > >> the parallel calculations (x lapw2 -p)>>>>>> In essence, it would lead > >> to slightly different energy parameters >>> and thus>>> total energies > >> if one does the calculation seriell or parallel.>>>>>> The corrected > >> x_lapw script is included.>>>>>>>>> P.Blaha>>> > >> > -- > >> >>>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 > >> Vienna>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698>>> Email: > >> blaha at theochem.tuwien.ac.at WWW: >>> > >> http://info.tuwien.ac.at/theochem/>>> > >> > -- > >> >>>>>>>>>>>> ___>>> Wien > >> mailing list>>> Wien at zeus.theochem.tuwien.ac.at>>> > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>>>>>>>>> > >> > >>>> > >> ___>> Wien mailing list>> > >> Wien at zeus.theochem.tuwien.ac.at>> > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> ___Wien mailing > >> listWien at zeus.theochem.tuwien.ac.athttp:// > zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> > > > > -- > > - > > Peter Blaha > > Inst. Materials Chemistry, TU Vienna > > Getreidemarkt 9, A-1060 Vienna, Austria > > Tel: +43-1-5880115671 > > Fax: +43-1-5880115698 > > email: pblaha at theochem.tuwien.ac.at > > - > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/32b81322/attachment.htm>
[Wien] severe bug in x_lapw
Dear Prof Blaha and Wien2k users I had used "find/replace" in "gedit" and could change \r\n to \n but when start initialization I got sh: line 20 in ~/WIE2K/x: access denied.. How can I resolve this problem O A Yassin 010/6/26 Osama Yassin > Dear Pawel Lesniak,, > > I got the same \n error but when looking into x_lapw file I could not see > \r\n. Can you tell us how to do this correction. > > Yassin > > 2010/6/22 > >> >> >> > I cannot verify this this. >> >> >> It's possible. Described problem is caused by file attached in previous >> mail - it has \r\n at the end of lines instead >> of just \n (maybe that's just thunderbird under linux adds \r\n ?). >> If one corrects this - everything is fine. >> ntout >> Regards, >> Pawel Lesniak >> >> > yhzhao schrieb: >> >> Dear Prof. Blaha, >> >> I don't know if there is still some errors in the updated x_lapw. >> >> It echo an error message " 'nknown option: `-", when I type x in the >> >> command line, which should give the help message of x in the past >> >> version x_lapw. >> >> Is there anything wrong with it? >> >> Regards, >> >> yonghong >> >> On 2010???06?��22?�? 04:19, Peter Blaha wrote:> >> Yes, the tarball of >> >> WIEN2k_10.1 has been updated.>> Roberto Iglesias schrieb:>> Dear >> >> Peter>>>> Has this bug been corrected in the WIEN2k_10.1 tarball that >> >> can be >> found in the WIEN2k web? I haven't yet installed this new >> >> version and >> I would like to know if we need to substitute the x_lapw >> >> script by >> the one you submitted prior to installation.>>>> Thanks a >> >> lot!>>>> Roberto>>>> Roberto Iglesias Pastrana>> Departament of >> >> Physics>> Universidad de Oviedo>> C/ Calvo Sotelo, s/n 33007 Oviedo>> >> >> SPAIN>> Tel.: +34 985102898>> +34 985458136>> Fax: +34 985103324>> >> >> e-mail: roberto at uniovi.es>>>> At 22:03 21/06/2010, Peter Blaha >> wrote:>>> >> >> Unfortunately there is a fairly severe problem in x_lapw>>> In >> >> WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into>>> >> >> case.in1. This is done for x lapw2; but not for x lapw2 -c nor>>> for >> >> the parallel calculations (x lapw2 -p)>>>>>> In essence, it would lead >> >> to slightly different energy parameters >>> and thus>>> total energies >> >> if one does the calculation seriell or parallel.>>>>>> The corrected >> >> x_lapw script is included.>>>>>>>>> P.Blaha>>> >> >> >> -- >> >> >>>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >> >> Vienna>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698>>> Email: >> >> blaha at theochem.tuwien.ac.at WWW: >>> >> >> http://info.tuwien.ac.at/theochem/>>> >> >> >> -- >> >> >>>>>>>>>>>> ___>>> Wien >> >> mailing list>>> Wien at zeus.theochem.tuwien.ac.at>>> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>>>>>>>>> >> >> >> >>>> >> >> ___>> Wien mailing list>> >> >> Wien at zeus.theochem.tuwien.ac.at>> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> ___Wien mailing >> >> listWien at zeus.theochem.tuwien.ac.athttp:// >> zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> > >> > -- >> > - >> > Peter Blaha >> > Inst. Materials Chemistry, TU Vienna >> > Getreidemarkt 9, A-1060 Vienna, Austria >> > Tel: +43-1-5880115671 >> > Fax: +43-1-5880115698 >> > email: pblaha at theochem.tuwien.ac.at >> > - >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/ea7923f6/attachment.htm>
[Wien] severe bug in x_lapw
> Dear Prof Blaha and Wien2k users > > I had used "find/replace" in "gedit" and could change \r\n to \n but when > start initialization I got > > sh: line 20 in ~/WIE2K/x: access denied.. > > How can I resolve this problem > > O A Yassin I'd suggest adding permission to execute script: chmod a+x ~/WIE2K/x Of course this is true if given above is correct path to x script (or more precisely x is a symlink to x_lapw script). To answer previous question, one way to remove \r from file is to use sed: cat original_file | sed "s/\r//" > new_file Pawel Lesniak > > > 010/6/26 Osama Yassin > >> Dear Pawel Lesniak,, >> >> I got the same \n error but when looking into x_lapw file I could not see >> \r\n. Can you tell us how to do this correction. >> >> Yassin >> >> 2010/6/22 >> >>> >>> >>> > I cannot verify this this. >>> >>> >>> It's possible. Described problem is caused by file attached in previous >>> mail - it has \r\n at the end of lines instead >>> of just \n (maybe that's just thunderbird under linux adds \r\n ?). >>> If one corrects this - everything is fine. >>> ntout >>> Regards, >>> Pawel Lesniak >>> >>> > yhzhao schrieb: >>> >> Dear Prof. Blaha, >>> >> I don't know if there is still some errors in the updated x_lapw. >>> >> It echo an error message " 'nknown option: `-", when I type x in the >>> >> command line, which should give the help message of x in the past >>> >> version x_lapw. >>> >> Is there anything wrong with it? >>> >> Regards, >>> >> yonghong >>> >> On 2010???06?��22?�? 04:19, Peter Blaha wrote:> >>> Yes, the tarball of >>> >> WIEN2k_10.1 has been updated.>> Roberto Iglesias schrieb:>> Dear >>> >> Peter Has this bug been corrected in the WIEN2k_10.1 tarball that >>> >> can be >> found in the WIEN2k web? I haven't yet installed this new >>> >> version and >> I would like to know if we need to substitute the x_lapw >>> >> script by >> the one you submitted prior to installation. Thanks a >>> >> lot! Roberto Roberto Iglesias Pastrana>> Departament of >>> >> Physics>> Universidad de Oviedo>> C/ Calvo Sotelo, s/n 33007 Oviedo>> >>> >> SPAIN>> Tel.: +34 985102898>> +34 985458136>> Fax: +34 985103324>> >>> >> e-mail: roberto at uniovi.es At 22:03 21/06/2010, Peter Blaha >>> wrote:>>> >>> >> Unfortunately there is a fairly severe problem in x_lapw>>> In >>> >> WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into>>> >>> >> case.in1. This is done for x lapw2; but not for x lapw2 -c nor>>> for >>> >> the parallel calculations (x lapw2 -p)>> In essence, it would lead >>> >> to slightly different energy parameters >>> and thus>>> total energies >>> >> if one does the calculation seriell or parallel.>> The corrected >>> >> x_lapw script is included.> P.Blaha>>> >>> >> >>> -- >>> >> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >>> >> Vienna>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698>>> Email: >>> >> blaha at theochem.tuwien.ac.at WWW: >>> >>> >> http://info.tuwien.ac.at/theochem/>>> >>> >> >>> -- >>> >> ___>>> Wien >>> >> mailing list>>> Wien at zeus.theochem.tuwien.ac.at>>> >>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >>> >> >>> >>> >> ___>> Wien mailing list>> >>> >> Wien at zeus.theochem.tuwien.ac.at>> >>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> >> ___Wien mailing >>> >> listWien at zeus.theochem.tuwien.ac.athttp:// >>> zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >>> > >>> > -- >>> > - >>> > Peter Blaha >>> > Inst. Materials Chemistry, TU Vienna >>> > Getreidemarkt 9, A-1060 Vienna, Austria >>> > Tel: +43-1-5880115671 >>> > Fax: +43-1-5880115698 >>> > email: pblaha at theochem.tuwien.ac.at >>> > - >>> > ___ >>> > Wien mailing list >>> > Wien at zeus.theochem.tuwien.ac.at >>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> >> >> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
