running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on 1 cores, 16 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 25 2018 17:44:02) complex POSCAR found type information on POSCAR Si POSCAR found : 1 types and 2 ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | 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 LVTOT=.TRUE. VASP.5.x writes the TOTAL local potential to | | the file LOCPOT. If you want the Hartree contributions only, use | | LVHAR=.TRUE. instead. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | 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) | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew generate k-points for: 4 4 4 found WAVECAR, reading the header number of k-points has changed, file: 8 present: 36 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR the WAVECAR file was read successfully augmentation electrons 8.07422157078224 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 augmentation electrons 8.07422157078224 soft electrons 0.000000000000000E+000 soft electrons 0.000000000000000E+000 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 total electrons 8.07422157078224 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 augmentation electrons 33.5594600710219 soft electrons 0.000000000000000E+000 soft electrons 0.000000000000000E+000 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 total electrons 33.5594600710219 charge-density read from file: mp-149_Si-Primitive entering main loop N E dE d eps ncg rms rms(c) DAV: 1 -0.103142143651E+02 -0.10314E+02 -0.46589E+02 1552 0.348E+01 DAV: 2 -0.106436438958E+02 -0.32943E+00 -0.32943E+00 1184 0.629E+00 DAV: 3 -0.106445142621E+02 -0.87037E-03 -0.87037E-03 1968 0.309E-01 DAV: 4 -0.106445148519E+02 -0.58973E-06 -0.58971E-06 1232 0.299E-03 DAV: 5 -0.106445148526E+02 -0.73055E-09 -0.12996E-10 1792 0.307E-05 1 F= -.10644515E+02 E0= -.10644605E+02 d E =0.271777E-03 writing wavefunctions augmentation electrons -0.397240474128516 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 augmentation electrons -0.397240474128516 soft electrons 8.45141496425517 soft electrons 8.45141496425517 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666 total electrons 8.05417449012666