Running VASP on 64 cores : Using executable /home/medea/MD/TaskServer/Tools/vasp5.4.4/Linux-x86_64/vasp_std running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on 1 cores, 64 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR Cs In Ag Cl 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= 4 - approx SQRT( number of cores) | | 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 !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.268672215009E+03 0.26867E+03 -0.29271E+04 1024 0.709E+02 DAV: 2 -0.274194977140E+02 -0.29609E+03 -0.29577E+03 1472 0.144E+02 DAV: 3 -0.332164020070E+02 -0.57969E+01 -0.57967E+01 1216 0.279E+01 DAV: 4 -0.332456990212E+02 -0.29297E-01 -0.29297E-01 1920 0.229E+00 DAV: 5 -0.332457045407E+02 -0.55195E-05 -0.55197E-05 1152 0.271E-02 0.114E+01 DAV: 6 -0.318180949110E+02 0.14276E+01 -0.49986E+00 1664 0.111E+01 0.793E+00 DAV: 7 -0.316919630952E+02 0.12613E+00 -0.73330E-01 1920 0.447E+00 0.390E+00 DAV: 8 -0.316935306035E+02 -0.15675E-02 -0.67012E-02 1792 0.106E+00 0.415E-01 DAV: 9 -0.316944182359E+02 -0.88763E-03 -0.43849E-03 1408 0.265E-01 0.158E-01 DAV: 10 -0.316948107994E+02 -0.39256E-03 -0.38722E-04 1664 0.758E-02 0.850E-02 DAV: 11 -0.316950869372E+02 -0.27614E-03 -0.22230E-04 1664 0.685E-02 0.360E-02 DAV: 12 -0.316951335749E+02 -0.46638E-04 -0.40704E-05 1920 0.211E-02 0.140E-02 DAV: 13 -0.316951453103E+02 -0.11735E-04 -0.89779E-06 1600 0.128E-02 0.665E-03 DAV: 14 -0.316951467404E+02 -0.14301E-05 -0.16706E-06 1792 0.515E-03 1 F= -.31695147E+02 E0= -.31696319E+02 d E =0.351808E-02 mag= 0.0000