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<div>Dear F. Tran Sir,</div><div><br></div><div>I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.</div><div>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 prop and the error message is undermentioned.<br></div><div><br></div><div>steps were:</div><div><br></div><div>x lapw1 -p<br>x lapw2 -p -fermi -hf<br>x_lapw optic -p -hf<br>x_lapw joint -p -hf<br>x_lapw kram -p<br><div><br></div><div>run_bandplothf_lapw -p<br><div>x spaghetti -hf -p</div><div><br></div><div><br></div></div><div>First I am mentioning error seen from job.out file<br></div><div><br></div><div>for optical:</div><div><br></div><div><div>test.joint could not be opened - check def-file</div><br></div><div>error message for band structure:</div><div><br></div><div>test.outputhf created from 8 parallel files<br> SPAGH: Read band energy from case.output1<br> number of k-points read in case.vector= 111<br> error reading QTLs (inconsistent qtl-file):<br> band: 3 k-point: 41<br> execution continued without fat-bands ....<br>0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w<br><div><br></div><div>message from job.err file<br></div><br></div><br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br>LAPW2 - FERMI; weights written<br> OPTIC END<br> OPTIC END<br> OPTIC END<br>touch: cannot touch `/test.symmat': Read-only file system<br>touch: cannot touch `/test.mommat2': Read-only file system<br>touch: cannot touch `/test.mat_diag': Read-only file system<br>touch: cannot touch `/test.mme': Read-only file system<br>/test.symmat: Read-only file system.<br>/test.symmat1: Read-only file system.<br>/test.symmat2: Read-only file system.<br>/test.mat_diag: Read-only file system.<br>/test.mme: Read-only file system.<br>rm: cannot remove `/test.symmat_1': No such file or directory<br>rm: cannot remove `/test.mat_diag_1': No such file or directory<br>rm: cannot remove `/test.mme_1': No such file or directory<br>/test.symmat: Read-only file system.<br>/test.symmat1: Read-only file system.<br>/test.symmat2: Read-only file system.<br>/test.mat_diag: Read-only file system.<br>/test.mme: Read-only file system.<br>rm: cannot remove `/test.symmat_2': No such file or directory<br>rm: cannot remove `/test.mat_diag_2': No such file or directory<br>rm: cannot remove `/test.mme_2': No such file or directory<br>/test.symmat: Read-only file system.<br>/test.symmat1: Read-only file system.<br>/test.symmat2: Read-only file system.<br>/test.mat_diag: Read-only file system.<br>/test.mme: Read-only file system.<br>rm: cannot remove `/test.symmat_3': No such file or directory<br>rm: cannot remove `/test.mat_diag_3': No such file or directory<br>rm: cannot remove `/test.mme_3': No such file or directory<br>JOINT - ERROR<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> HF END<br> HF END<br> HF END<br> HF END<br> HF END<br> HF END<br> HF END<br> HF END<br> SUMHFPARA END<br>SPAGH END<br></div><div><br></div>
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On Friday 16 February 2018, 7:15:00 PM IST, <tran@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">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<div class="yqt9803635698" id="yqtfd05477"><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">></div></div>_______________________________________________<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><div class="yqt9803635698" id="yqtfd41529"><br clear="none"></div></div>
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