Running VASP on 64 cores : Using executable /home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std running 64 mpi-ranks, on 1 nodes distrk: each k-point on 64 cores, 1 groups distr: one band on 1 cores, 64 groups vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/ build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511 2235 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR CsInAgCl POSCAR found : 4 types and 10 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You enforced a specific xc type in the INCAR file but a different | | type was found in the POTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LDA part: xc-table for (None), Vosko type interpolation para-ferro ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 75. Now, NBANDS = 128. | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms ort DAV: 1 0.214805294610E+04 0.21481E+04 -0.43774E+04 512 0.714E+02 DAV: 2 0.155963697149E+04 -0.58842E+03 -0.54489E+03 512 0.146E+02 gam= 0.000 g(H,U,f)= 0.144E+12 0.457E+10 0.214E+04 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 3 0.156714672880E+04 0.75098E+01 -0.29638E+11 512 0.148E+12 0.000E+00 gam= 0.519 g(H,U,f)= NaN NaN NaN ort(H,U,f) = NaN NaN NaN ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | ERROR ROTDIA: Call to routine ZHEEV failed! Error code was 127 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------