I still don't understand why the script run_lapw does not find the ibz and fbz files. Maybe not related to this, what are you specifying for the SCRATCH directory? With hybrid functionals it is mandatory to use ./ (the directory of the calculation) for SCRATCH because of the files case.vectorhf(_old).
It is difficult to say for the computation time, but it will certainely be (too?) huge for a self-consistent calculation. The problem with Hartree-Fock is that it consists of two loops over orbitals which makes the calculations very expensive for plane-wave type basis sets. Nevertheless, you have to consider a few points: -Do the calculation with only one k-point. Maybe the accuracy is enough, in particular if your system is non-metallic. -Use the onsite-hybrid functionals (as cheap as LDA/GGA) if your system contains strongly localized d- or f-electrons. -Use a proper .machines file. It is useless to have more lines in .machines than the number of k-points in the IBZ. For one k-point calculation this should be only one line (specifying the list of 96 processors for the MPI). More details in the UG. -If you are interested only in the electronic structure, then you should consider the diagonal approximation (-diaghf), see the UG, which consists of only one (and faster) iteration. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote:
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist.The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should forget about running hybrid functionals for 96 atoms, in particular with this small number of processors (unless you are willing to wait until retirement). Depending on the system/properties that you are considering, the use of a GGA functional maybe give results which are fairly reliable. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this same node. These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 granularity:1 extrafine:1 STDOUT LAPW0 END LAPW0 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory cp: cannot stat `aCGT.kgen_ibz': No such file or directory cp: cannot stat `aCGT.klist_ibz': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image PC Routine Line Source lapw2c 0000000000648027 Unknown Unknown Unknown lapw2c 0000000000669FF3 Unknown Unknown Unknown lapw2c 0000000000482FEE outp_ 180 outp.f lapw2c 00000000004701EC l2main_ 2125 l2main_tmp_.F lapw2c 000000000047CEA5 MAIN__ 607 lapw2_tmp_.F lapw2c 000000000040407E Unknown Unknown Unknown libc.so.6 000000343F61ED5D Unknown Unknown Unknown lapw2c 0000000000403F89 Unknown Unknown Unknown > stop error _______________________________________________ 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 Dr. Paul FonsSenior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute for Advanced Industrial Science & TechnologyMETI AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636fax. +81-298-61-2939 email: paul-f...@aist.go.jp The following lines are in a Japanese font 〒305-8562 茨城県つくば市つくば中央東 1-1-1 産業技術総合研究所 ナノエレクトロニクス研究部門 相変化新規機能デバイス研究チーム 上級主任研究員 ポール・フォンス
_______________________________________________ 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