running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on 1 cores, 15 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C SiO H
POSCAR found : 4 types and 321 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
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.845583506648E+04 0.84558E+04 -0.57467E+05 1560 0.121E+03
DAV: 2 -0.917589242595E+03 -0.93734E+04 -0.88663E+04 1875 0.312E+02
DAV: 3 -0.186194917131E+04 -0.94436E+03 -0.91645E+03 1800 0.103E+02
DAV: 4 -0.189027725608E+04 -0.28328E+02 -0.28093E+02 1860 0.186E+01
DAV: 5 -0.189111704722E+04 -0.83979E+00 -0.83791E+00 1830 0.297E+00 0.999E+01
DAV: 6 -0.177599071561E+04 0.11513E+03 -0.12982E+03 1710 0.398E+01 0.953E+01
DAV: 7 -0.170378032931E+04 0.72210E+02 -0.27642E+02 2115 0.275E+01 0.661E+01
DAV: 8 -0.167519621083E+04 0.28584E+02 -0.18486E+02 2115 0.198E+01 0.518E+01
DAV: 9 -0.165309055483E+04 0.22106E+02 -0.11501E+02 2070 0.143E+01 0.447E+01
DAV: 10 -0.165210756953E+04 0.98299E+00 -0.60379E+01 1920 0.950E+00 0.420E+01
DAV: 11 -0.164500010769E+04 0.71075E+01 -0.41974E+01 2085 0.783E+00 0.376E+01
DAV: 12 -0.163962074683E+04 0.53794E+01 -0.20761E+01 1905 0.492E+00 0.221E+01
DAV: 13 -0.163796434257E+04 0.16564E+01 -0.18619E+01 2070 0.497E+00 0.280E+01
DAV: 14 -0.163656817219E+04 0.13962E+01 -0.15314E+01 2085 0.407E+00 0.228E+01
DAV: 15 -0.163587559682E+04 0.69258E+00 -0.10922E+01 2100 0.349E+00 0.251E+01
DAV: 16 -0.163450681894E+04 0.13688E+01 -0.12464E+01 2070 0.276E+00 0.169E+01
DAV: 17 -0.163392492903E+04 0.58189E+00 -0.59845E+00 2130 0.229E+00 0.219E+01
DAV: 18 -0.163329086913E+04 0.63406E+00 -0.43636E+00 1905 0.132E+00 0.132E+01
DAV: 19 -0.163325902209E+04 0.31847E-01 -0.41579E+00 2070 0.136E+00 0.168E+01
DAV: 20 -0.163293762426E+04 0.32140E+00 -0.14384E+00 1950 0.895E-01 0.126E+01
DAV: 21 -0.163296289277E+04 -0.25269E-01 -0.14856E+00 2040 0.719E-01 0.137E+01
DAV: 22 -0.163289060334E+04 0.72289E-01 -0.19634E+00 2055 0.628E-01 0.123E+01
DAV: 23 -0.163274133272E+04 0.14927E+00 -0.15388E+00 2025 0.610E-01 0.552E+00
DAV: 24 -0.163279209913E+04 -0.50766E-01 -0.10727E+00 2025 0.582E-01 0.682E+00
DAV: 25 -0.163274467297E+04 0.47426E-01 -0.76327E-01 2040 0.457E-01 0.523E+00
DAV: 26 -0.163269877515E+04 0.45898E-01 -0.32072E-01 1905 0.359E-01 0.265E+00
DAV: 27 -0.163270473605E+04 -0.59609E-02 -0.14338E-01 1995 0.262E-01 0.188E+00
DAV: 28 -0.163269681547E+04 0.79206E-02 -0.68297E-02 2040 0.209E-01 0.115E+00
DAV: 29 -0.163269910411E+04 -0.22886E-02 -0.40111E-02 2025 0.163E-01 0.110E+00
DAV: 30 -0.163269686138E+04 0.22427E-02 -0.28297E-02 2040 0.124E-01 0.695E-01
DAV: 31 -0.163269671014E+04 0.15124E-03 -0.87832E-03 2025 0.840E-02 0.508E-01
DAV: 32 -0.163269652861E+04 0.18153E-03 -0.68841E-03 2010 0.663E-02 0.406E-01
DAV: 33 -0.163269660291E+04 -0.74299E-04 -0.25040E-03 1950 0.504E-02 0.282E-01
DAV: 34 -0.163269660405E+04 -0.11401E-05 -0.17711E-03 1965 0.384E-02 0.230E-01
DAV: 35 -0.163269657231E+04 0.31738E-04 -0.14723E-03 1950 0.284E-02 0.201E-01
DAV: 36 -0.163269656173E+04 0.10579E-04 -0.65561E-04 1920 0.218E-02 0.145E-01
DAV: 37 -0.163269656463E+04 -0.28973E-05 -0.31097E-04 1785 0.155E-02 0.107E-01
DAV: 38 -0.163269655834E+04 0.62885E-05 -0.21573E-04 1455 0.121E-02 0.737E-02
DAV: 39 -0.163269656788E+04 -0.95403E-05 -0.13221E-04 1200 0.961E-03 0.614E-02
DAV: 40 -0.163269656027E+04 0.76144E-05 -0.63820E-05 960 0.701E-03
1 T= 364. E= -.16176513E+04 F= -.16326966E+04 E0= -.16325717E+04 EK= 0.15043E+02 SP= 0.00E+00 SK= 0.18E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.164882196994E+04 -0.16125E+02 -0.44264E+02 1530 0.274E+01 0.104E+01
DAV: 2 -0.165851771428E+04 -0.96957E+01 -0.33743E+01 2040 0.718E+00 0.358E+01
DAV: 3 -0.165304393622E+04 0.54738E+01 -0.19844E+01 2130 0.410E+00 0.313E+01
DAV: 4 -0.165079759299E+04 0.22463E+01 -0.46498E+00 1905 0.192E+00 0.149E+01
DAV: 5 -0.164944583864E+04 0.13518E+01 -0.40047E+00 2055 0.223E+00 0.190E+01
DAV: 6 -0.164968538719E+04 -0.23955E+00 -0.88144E+00 1935 0.128E+00 0.156E+01
DAV: 7 -0.164917975875E+04 0.50563E+00 -0.58322E+00 2175 0.133E+00 0.101E+01
DAV: 8 -0.164891530799E+04 0.26445E+00 -0.18999E+00 2025 0.123E+00 0.837E+00
DAV: 9 -0.164904590349E+04 -0.13060E+00 -0.22107E+00 2025 0.997E-01 0.103E+01
DAV: 10 -0.164891943194E+04 0.12647E+00 -0.18585E+00 2055 0.834E-01 0.127E+01
DAV: 11 -0.164872729743E+04 0.19213E+00 -0.16813E+00 2025 0.640E-01 0.599E+00
DAV: 12 -0.164867008463E+04 0.57213E-01 -0.86974E-01 2100 0.570E-01 0.410E+00
DAV: 13 -0.164865130248E+04 0.18782E-01 -0.25538E-01 2010 0.417E-01 0.263E+00
DAV: 14 -0.164866289989E+04 -0.11597E-01 -0.21356E-01 2235 0.367E-01 0.298E+00
DAV: 15 -0.164865210445E+04 0.10795E-01 -0.18959E-01 2145 0.345E-01 0.240E+00
DAV: 16 -0.164866683341E+04 -0.14729E-01 -0.22433E-01 2280 0.348E-01 0.318E+00
DAV: 17 -0.164864974674E+04 0.17087E-01 -0.19608E-01 2145 0.281E-01 0.264E+00
DAV: 18 -0.164863754719E+04 0.12200E-01 -0.68867E-02 1920 0.182E-01 0.102E+00
DAV: 19 -0.164863804865E+04 -0.50146E-03 -0.26269E-02 1890 0.121E-01 0.965E-01
DAV: 20 -0.164863778009E+04 0.26856E-03 -0.11798E-02 1905 0.802E-02 0.843E-01
DAV: 21 -0.164863729811E+04 0.48198E-03 -0.59777E-03 1950 0.602E-02 0.475E-01
DAV: 22 -0.164863739917E+04 -0.10106E-03 -0.56176E-03 2145 0.551E-02 0.528E-01
DAV: 23 -0.164863703046E+04 0.36871E-03 -0.33573E-03 1950 0.423E-02 0.268E-01
DAV: 24 -0.164863694765E+04 0.82811E-04 -0.10381E-03 1965 0.294E-02 0.200E-01
DAV: 25 -0.164863688779E+04 0.59853E-04 -0.39720E-04 1905 0.182E-02 0.137E-01
DAV: 26 -0.164863689393E+04 -0.61327E-05 -0.20683E-04 1575 0.143E-02 0.103E-01
DAV: 27 -0.164863690300E+04 -0.90767E-05 -0.22939E-04 1485 0.125E-02 0.725E-02