[Wien] mpich2 with Wien2k

Has anyone got this working? I'm getting an error in CALL SL_INIT(ICTXTALL, 1, NPE) in lapw1 of Fatal error in MPI_Comm_size: Invalid communicator, error stack: MPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0xa4ee68) failed MPI_Comm_size(69).: Invalid communicator (it might be some bad hardwa

[Wien] How to creat the structure of GaAs clusters

1. Create zinc blende 2-atom basis cell using 'StructGen' in w2web: Lattice type: F Lattice parameters: ~10.61 bohr (if you use LDA) Ga at x=y=z=0 As at x=y=z=1/4 2. Use supercell-programm to create supercells of the size you need. For instance, if you want to have 1x1x2 supe

[Wien] How to creat the structure of GaAs clusters

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