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
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