running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 4 types and 96 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 have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- 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 rms(c) DAV: 1 0.232475045243E+04 0.23248E+04 -0.19988E+05 3136 0.175E+03 DAV: 2 -0.373314394701E+03 -0.26981E+04 -0.26112E+04 4000 0.340E+02 DAV: 3 -0.557453466010E+03 -0.18414E+03 -0.18315E+03 3840 0.931E+01 DAV: 4 -0.559834785995E+03 -0.23813E+01 -0.23730E+01 4032 0.114E+01 DAV: 5 -0.559874441974E+03 -0.39656E-01 -0.39632E-01 3808 0.144E+00 0.915E+01 DAV: 6 -0.506100930368E+03 0.53774E+02 -0.18727E+02 3808 0.301E+01 0.402E+01 DAV: 7 -0.505970157913E+03 0.13077E+00 -0.11404E+01 3808 0.732E+00 0.189E+01 DAV: 8 -0.505769942730E+03 0.20022E+00 -0.80619E-01 3840 0.243E+00 0.285E+00 DAV: 9 -0.505784105947E+03 -0.14163E-01 -0.67182E-02 3808 0.653E-01 0.992E-01 DAV: 10 -0.505796129367E+03 -0.12023E-01 -0.12999E-02 3616 0.345E-01 0.281E-01 DAV: 11 -0.505798474456E+03 -0.23451E-02 -0.30448E-03 3776 0.190E-01 0.841E-02 DAV: 12 -0.505798786376E+03 -0.31192E-03 -0.50490E-04 3648 0.654E-02 0.488E-02 DAV: 13 -0.505798895576E+03 -0.10920E-03 -0.11548E-04 3744 0.323E-02 0.307E-02 DAV: 14 -0.505798911784E+03 -0.16208E-04 -0.40166E-05 3424 0.292E-02 0.665E-03 DAV: 15 -0.505798911977E+03 -0.19320E-06 -0.23198E-05 3680 0.172E-02 1 F= -.51163270E+03 E0= -.51163270E+03 d E =-.511633E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.160E-02 g(S)= 0.154E-04 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.162E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505798327935E+03 0.58385E-03 -0.29869E-01 3584 0.133E+00 0.277E-01 DAV: 2 -0.505798814234E+03 -0.48630E-03 -0.67946E-03 3968 0.198E-01 0.166E-01 DAV: 3 -0.505798726949E+03 0.87285E-04 -0.21016E-04 3936 0.430E-02 0.793E-02 DAV: 4 -0.505798713593E+03 0.13356E-04 -0.99922E-05 3808 0.262E-02 0.183E-02 DAV: 5 -0.505798713825E+03 -0.23150E-06 -0.11693E-05 2240 0.104E-02 2 F= -.51163303E+03 E0= -.51163303E+03 d E =-.326717E-03 trial-energy change: -0.000327 1 .order -0.000321 -0.001616 0.000973 step: 0.6241(harm= 0.6241) dis= 0.00090 next Energy= -511.633204 (dE=-0.504E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505799036345E+03 -0.32275E-03 -0.42055E-02 3584 0.501E-01 0.105E-01 DAV: 2 -0.505799101676E+03 -0.65332E-04 -0.94158E-04 3968 0.742E-02 0.641E-02 DAV: 3 -0.505799090055E+03 0.11621E-04 -0.33015E-05 3808 0.169E-02 0.300E-02 DAV: 4 -0.505799088242E+03 0.18135E-05 -0.13764E-05 2272 0.102E-02 3 F= -.51163320E+03 E0= -.51163320E+03 d E =-.504189E-03 curvature: -0.31 expect dE=-0.596E-03 dE for cont linesearch -0.403E-06 trial: gam= 1.15270 g(F)= 0.186E-02 g(S)= 0.445E-04 ort = 0.457E-04 (trialstep = 0.359E+00) search vector abs. value= 0.416E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505799049672E+03 0.40383E-04 -0.78548E-02 3584 0.673E-01 0.938E-02 DAV: 2 -0.505799155430E+03 -0.10576E-03 -0.15201E-03 3936 0.925E-02 0.454E-02 DAV: 3 -0.505799136187E+03 0.19243E-04 -0.39605E-05 4032 0.185E-02 0.190E-02 DAV: 4 -0.505799132228E+03 0.39587E-05 -0.13959E-05 2432 0.110E-02 4 F= -.51163372E+03 E0= -.51163372E+03 d E =-.512897E-03 trial-energy change: -0.000513 1 .order -0.000517 -0.000704 -0.000329 step: 0.6734(harm= 0.6734) dis= 0.00171 next Energy= -511.633864 (dE=-0.660E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505798820361E+03 0.31583E-03 -0.60107E-02 3584 0.587E-01 0.836E-02 DAV: 2 -0.505798900800E+03 -0.80439E-04 -0.11572E-03 3968 0.809E-02 0.400E-02 DAV: 3 -0.505798886157E+03 0.14642E-04 -0.29351E-05 3584 0.164E-02 0.165E-02 DAV: 4 -0.505798883150E+03 0.30076E-05 -0.12071E-05 2304 0.103E-02 5 F= -.51163388E+03 E0= -.51163388E+03 d E =-.674317E-03 curvature: -0.71 expect dE=-0.109E-02 dE for cont linesearch -0.896E-06 trial: gam= 0.78453 g(F)= 0.140E-02 g(S)= 0.129E-03 ort = 0.722E-04 (trialstep = 0.418E+00) search vector abs. value= 0.420E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505797912026E+03 0.97413E-03 -0.92279E-02 3520 0.721E-01 0.152E-01 DAV: 2 -0.505797982811E+03 -0.70786E-04 -0.18616E-03 4032 0.100E-01 0.852E-02 DAV: 3 -0.505797961311E+03 0.21500E-04 -0.10466E-04 3840 0.254E-02 0.408E-02 DAV: 4 -0.505797957314E+03 0.39964E-05 -0.18629E-05 2464 0.129E-02 6 F= -.51163435E+03 E0= -.51163435E+03 d E =-.475778E-03 trial-energy change: -0.000476 1 .order -0.000468 -0.000663 -0.000274 step: 0.7111(harm= 0.7111) dis= 0.00188 next Energy= -511.634443 (dE=-0.564E-03) reached required accuracy - stopping structural energy minimisation