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<div>I convinced for band structure, thanks Sir!</div><div><br></div><div>for k-mesh: No!! I am using same k-mesh as used in scf.</div><div>on saved pbe_scf > inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf</div><div><br></div><div>and then DOS> optic> band.<br></div><div><br></div>
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On Tuesday 20 February 2018, 2:17:59 PM IST, <tran@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">Hi,<br clear="none"><br clear="none">For band structure:<br clear="none">the error message about the QTL stuff is important only if you are<br clear="none">interested in showing also the character of the bands in the plot.<br clear="none">If this is the case then, execute run_bandplothf_lapw with "-qtl":<br clear="none">run_bandplothf_lapw -p -qtl.<br clear="none"><br clear="none">For optics:<br clear="none">Are you using a different k-mesh than the one for the SCF?<br clear="none"><br clear="none"><br clear="none">On Tuesday 2018-02-20 09:10, chin Sabsu wrote:<br clear="none"><br clear="none">>Date: Tue, 20 Feb 2018 09:10:26<br clear="none">>From: chin Sabsu <<a shape="rect" ymailto="mailto:chinsabsu@yahoo.in" href="mailto:chinsabsu@yahoo.in">chinsabsu@yahoo.in</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>To: A Mailing list for WIEN2k users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>Subject: Re: [Wien] query for -hf with lapw2 for properties<div class="yqt5114954990" id="yqtfd55685"><br clear="none">><br clear="none">>Dear F. Tran Sir,<br clear="none">><br clear="none">>I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.<br clear="none">>for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical<br clear="none">>prop and the error message is undermentioned.<br clear="none">><br clear="none">>steps were:<br clear="none">><br clear="none">>x lapw1 -p<br clear="none">>x lapw2 -p -fermi -hf<br clear="none">>x_lapw optic -p -hf<br clear="none">>x_lapw joint -p -hf<br clear="none">>x_lapw kram -p<br clear="none">><br clear="none">>run_bandplothf_lapw -p<br clear="none">>x spaghetti -hf -p<br clear="none">><br clear="none">><br clear="none">>First I am mentioning error seen from job.out file<br clear="none">><br clear="none">>for optical:<br clear="none">><br clear="none">>test.joint could not be opened - check def-file<br clear="none">><br clear="none">>error message for band structure:<br clear="none">><br clear="none">>test.outputhf created from 8 parallel files<br clear="none">> SPAGH: Read band energy from case.output1<br clear="none">> number of k-points read in case.vector= 111<br clear="none">> error reading QTLs (inconsistent qtl-file):<br clear="none">> band: 3 k-point: 41<br clear="none">> execution continued without fat-bands ....<br clear="none">>0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w<br clear="none">><br clear="none">>message from job.err file<br clear="none">><br clear="none">><br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">>LAPW2 - FERMI; weights written<br clear="none">> OPTIC END<br clear="none">> OPTIC END<br clear="none">> OPTIC END<br clear="none">>touch: cannot touch `/test.symmat': Read-only file system<br clear="none">>touch: cannot touch `/test.mommat2': Read-only file system<br clear="none">>touch: cannot touch `/test.mat_diag': Read-only file system<br clear="none">>touch: cannot touch `/test.mme': Read-only file system<br clear="none">>/test.symmat: Read-only file system.<br clear="none">>/test.symmat1: Read-only file system.<br clear="none">>/test.symmat2: Read-only file system.<br clear="none">>/test.mat_diag: Read-only file system.<br clear="none">>/test.mme: Read-only file system.<br clear="none">>rm: cannot remove `/test.symmat_1': No such file or directory<br clear="none">>rm: cannot remove `/test.mat_diag_1': No such file or directory<br clear="none">>rm: cannot remove `/test.mme_1': No such file or directory<br clear="none">>/test.symmat: Read-only file system.<br clear="none">>/test.symmat1: Read-only file system.<br clear="none">>/test.symmat2: Read-only file system.<br clear="none">>/test.mat_diag: Read-only file system.<br clear="none">>/test.mme: Read-only file system.<br clear="none">>rm: cannot remove `/test.symmat_2': No such file or directory<br clear="none">>rm: cannot remove `/test.mat_diag_2': No such file or directory<br clear="none">>rm: cannot remove `/test.mme_2': No such file or directory<br clear="none">>/test.symmat: Read-only file system.<br clear="none">>/test.symmat1: Read-only file system.<br clear="none">>/test.symmat2: Read-only file system.<br clear="none">>/test.mat_diag: Read-only file system.<br clear="none">>/test.mme: Read-only file system.<br clear="none">>rm: cannot remove `/test.symmat_3': No such file or directory<br clear="none">>rm: cannot remove `/test.mat_diag_3': No such file or directory<br clear="none">>rm: cannot remove `/test.mme_3': No such file or directory<br clear="none">>JOINT - ERROR<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> HF END<br clear="none">> SUMHFPARA END<br clear="none">>SPAGH END<br clear="none">><br clear="none">>On Friday 16 February 2018, 7:15:00 PM IST, <<a shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br clear="none">><br clear="none">><br clear="none">>Which version of WIEN2k are you using?<br clear="none">><br clear="none">>On Friday 2018-02-16 14:31, chin Sabsu wrote:<br clear="none">><br clear="none">>>Date: Fri, 16 Feb 2018 14:31:16<br clear="none">>>From: chin Sabsu <<a shape="rect" ymailto="mailto:chinsabsu@yahoo.in" href="mailto:chinsabsu@yahoo.in">chinsabsu@yahoo.in</a>><br clear="none">>>Reply-To: A Mailing list for WIEN2k users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>>To: A. Mailing List for WIEN2k Users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>>Subject: [Wien] query for -hf with lapw2 for properties<br clear="none">>><br clear="none">>>Dear Wien2k Tran Sir and others,<br clear="none">>><br clear="none">>>Do we need to put -hf switch with "x lapw2" when calculating the optical and<br clear="none">>>doss properties from YS-PBE0?<br clear="none">>>Without -hf I got optical and DOSs without any error but when I use -hf with<br clear="none">>>lapw2 I am getting an error:<br clear="none">>><br clear="none">>> LAPW1 END<br clear="none">>> LAPW1 END<br clear="none">>> LAPW1 END<br clear="none">>>FERMI - Error<br clear="none">>> LEGAL END TETRA<br clear="none">>> LAPW1 END<br clear="none">>> LAPW1 END<br clear="none">>> LAPW1 END<br clear="none">>>FERMI - Error<br clear="none">>> OPTIC END<br clear="none">>> OPTIC END<br clear="none">>> OPTIC END<br clear="none">>>JOINT DOS END<br clear="none">>><br clear="none">>>However, properties respective files are generated.<br clear="none">>><br clear="none">>>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more<br clear="none">>>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8<br clear="none">>>k-points in fbz file. I did not increase the k-mesh for band structure and<br clear="none">>>optical properties as it takes much time (it is reported in the mailing list<br clear="none">>>by someone that their calculations are taking a week to finish).<br clear="none">>><br clear="none">>>Thanks for any suggestions!<br clear="none">>><br clear="none">>>regards<br clear="none">>><br clear="none">>>Chin S.<br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">>_______________________________________________<br clear="none">>Wien mailing list<br clear="none">><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">>SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><br clear="none">></div></div><div class="yqt5114954990" id="yqtfd74308">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
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