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 ----------------------------------------------------------------------------- | | | 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 !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 -0.711042828703E+06 -0.71104E+06 -0.26304E+06 512 0.602E+04 DAV: 2 -0.713065893756E+06 -0.20231E+04 -0.19889E+04 512 0.274E+03 DAV: 3 -0.713176352665E+06 -0.11046E+03 -0.91177E+02 512 0.994E+01 DAV: 4 -0.713204434616E+06 -0.28082E+02 -0.22774E+02 512 0.283E+01 DAV: 5 -0.713212288496E+06 -0.78539E+01 -0.68151E+01 512 0.131E+01 gam= 0.000 g(H,U,f)= 0.241E+16 0.103E+11 0.194E+09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 6 0.615289604494E+04 0.71937E+06 -0.96260E+15 512 0.241E+16 0.000E+00 gam= 0.382 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!!! <---- | | | -----------------------------------------------------------------------------