vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2022.12.15 21:56:45 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: ISYM = 0 SYSTEM = No title PREC = Accurate ENCUT = 500.000 IBRION = 2 NSW = 100 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.69 0.75 1.30 NPAR = 64 POTCAR: PAW_PBE La 06Sep2000 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE W_sv 04Sep2015 ----------------------------------------------------------------------------- | | | 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). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE La 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 3 read in real space projection operators read in non local Contribution for L= 3 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 8 number of lm-projection operators is LMMAX = 32 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE W_sv 04Sep2015 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 ----------------------------------------------------------------------------- | | | ----> 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.). | | | ----------------------------------------------------------------------------- PAW_PBE La 06Sep2000 : energy of atom 1 EATOM= -865.9763 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0138 (will be added to EATOM!!) PAW_PBE W_sv 04Sep2015 : energy of atom 3 EATOM=-1865.5791 kinetic energy error for atom= 0.0031 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.524 0.262 0.000- 11 0.99 4 1.26 4 1.44 9 1.51 3 1.56 6 1.57 8 1.58 12 1.62 7 1.82 8 1.82 12 1.98 18 2.02 17 2.02 10 2.05 16 2.13 10 2.18 2 0.000 0.524 0.262- 10 0.85 12 1.17 14 1.37 15 1.43 3 1.49 13 1.51 7 1.63 7 1.86 15 1.88 3 1.92 14 1.95 11 2.02 5 2.02 9 2.11 13 2.15 6 2.16 3 0.262 0.000 0.524- 11 0.83 15 1.37 14 1.43 16 1.46 2 1.49 13 1.51 1 1.56 4 1.57 18 1.61 7 1.64 17 1.69 10 1.85 10 1.89 2 1.92 9 1.97 12 2.07 4 0.500 0.762 0.024- 8 0.89 1 1.26 11 1.35 12 1.42 1 1.44 6 1.56 3 1.57 9 1.86 9 1.89 16 1.93 7 2.02 11 2.03 10 2.12 10 2.12 18 2.16 17 2.18 5 0.024 0.500 0.762- 9 0.90 7 0.99 13 1.43 10 1.47 15 1.48 6 1.49 14 1.54 13 1.79 6 1.92 14 1.98 2 2.02 10 2.03 15 2.05 8 2.07 3 2.16 8 2.17 6 0.762 0.024 0.500- 8 1.17 13 1.43 10 1.46 17 1.47 14 1.48 5 1.49 15 1.54 18 1.55 4 1.56 7 1.57 1 1.57 16 1.70 5 1.92 7 1.93 9 2.05 12 2.11 7 0.961 0.237 0.500- 5 0.99 10 1.23 10 1.53 9 1.57 6 1.57 12 1.57 2 1.63 3 1.64 1 1.82 2 1.86 6 1.93 13 2.00 4 2.02 14 2.09 15 2.09 4 2.22 8 0.500 0.961 0.237- 4 0.89 6 1.17 9 1.53 17 1.53 1 1.58 18 1.59 16 1.63 18 1.71 17 1.79 1 1.82 16 1.98 5 2.07 13 2.16 5 2.17 3 2.17 14 2.36 9 0.237 0.500 0.961- 5 0.90 13 1.48 1 1.51 8 1.53 18 1.54 7 1.57 10 1.57 17 1.59 15 1.61 16 1.65 14 1.69 4 1.86 4 1.89 3 1.97 6 2.05 2 2.11 10 1.000 0.737 0.461- 2 0.85 7 1.23 6 1.46 5 1.47 7 1.53 12 1.55 9 1.57 3 1.85 3 1.89 13 2.01 5 2.03 1 2.05 4 2.12 4 2.12 14 2.18 1 2.18 11 0.461 1.000 0.737- 3 0.83 1 0.99 16 1.32 4 1.35 18 1.43 17 1.49 12 1.53 16 1.99 2 2.02 4 2.03 15 2.06 13 2.11 14 2.12 17 2.20 6 2.21 2 2.22 12 0.737 0.461 1.000- 2 1.17 16 1.31 17 1.40 4 1.42 18 1.46 14 1.50 11 1.53 10 1.55 7 1.57 15 1.58 1 1.62 13 1.75 1 1.98 3 2.07 6 2.11 6 2.15 13 0.040 0.020 0.000- 14 0.30 15 0.30 6 1.43 5 1.43 9 1.48 3 1.51 2 1.51 12 1.75 5 1.79 7 2.00 10 2.01 18 2.04 16 2.05 17 2.09 11 2.11 17 2.14 14 0.000 0.040 0.020- 15 0.11 13 0.30 2 1.37 3 1.43 6 1.48 12 1.50 5 1.54 9 1.69 2 1.95 17 1.97 5 1.98 18 2.07 16 2.09 7 2.09 11 2.12 16 2.14 15 0.020 0.000 0.040- 14 0.11 13 0.30 3 1.37 2 1.43 5 1.48 6 1.54 12 1.58 9 1.61 2 1.88 16 2.04 5 2.05 11 2.06 17 2.07 18 2.07 7 2.09 17 2.17 16 0.500 0.520 0.540- 17 0.30 18 0.30 12 1.31 11 1.32 3 1.46 8 1.63 9 1.65 6 1.70 4 1.93 8 1.98 11 1.99 15 2.04 13 2.05 14 2.09 1 2.13 14 2.14 17 0.540 0.500 0.520- 18 0.11 16 0.30 12 1.40 6 1.47 11 1.49 8 1.53 9 1.59 3 1.69 8 1.79 14 1.97 1 2.02 15 2.07 13 2.09 13 2.14 15 2.17 2 2.18 18 0.520 0.540 0.500- 17 0.11 16 0.30 11 1.43 12 1.46 9 1.54 6 1.55 8 1.59 3 1.61 8 1.71 1 2.02 13 2.04 14 2.07 15 2.07 4 2.16 14 2.17 15 2.18 ----------------------------------------------------------------------------- | | | 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 distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 42.6660 direct lattice vectors reciprocal lattice vectors 5.623984370 2.175463520 1.542146500 0.177216984 -0.100958366 0.144581394 -0.018815630 2.175463520 1.542146500 -0.177216984 0.304915349 0.216148941 -2.811992190 -2.727531140 1.542146500 0.000000000 -0.203956983 0.287716489 length of vectors 6.224151151 2.666685467 4.210100002 0.250004461 0.413641867 0.352674395 position of ions in fractional coordinates (direct lattice) 0.524014000 0.262007000 0.000000000 0.000000000 0.524014000 0.262007000 0.262007000 1.000000000 0.524014000 0.500000000 0.762007000 0.024014000 0.024014000 0.500000000 0.762007000 0.762007000 0.024014000 0.500000000 0.960711000 0.237189000 0.499546000 0.499546000 0.960711000 0.237189000 0.237189000 0.499546000 0.960711000 0.999546000 0.737189000 0.460711000 0.460711000 0.999546000 0.737189000 0.737189000 0.460711000 0.999546000 0.040422000 0.020211000 0.000000000 0.000000000 0.040422000 0.020211000 0.020211000 1.000000000 0.040422000 0.500000000 0.520211000 0.540422000 0.540422000 0.500000000 0.520211000 0.520211000 0.540422000 0.500000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 6 6 6 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.029536164 -0.016826394 0.024096899 0.166666667 0.000000000 -0.000000000 -0.029536164 0.050819225 0.036024823 -0.000000000 0.166666667 0.000000000 0.000000000 -0.033992831 0.047952748 0.000000000 0.000000000 0.166666667 Length of vectors 0.041667410 0.068940311 0.058779066 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 112 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.166667 -0.000000 -0.000000 2.000000 -0.166667 -0.000000 0.166667 2.000000 0.333333 -0.000000 -0.000000 2.000000 -0.333333 -0.000000 0.333333 2.000000 0.500000 -0.000000 -0.000000 1.000000 0.500000 -0.000000 0.500000 1.000000 0.000000 0.166667 0.000000 2.000000 0.166667 0.166667 0.000000 2.000000 -0.166667 -0.166667 0.166667 2.000000 0.333333 0.166667 0.000000 2.000000 -0.333333 -0.166667 0.333333 2.000000 0.500000 0.166667 0.000000 2.000000 0.500000 -0.166667 0.500000 2.000000 -0.333333 0.166667 0.000000 2.000000 0.333333 -0.166667 -0.333333 2.000000 -0.166667 0.166667 0.000000 2.000000 0.166667 -0.166667 -0.166667 2.000000 0.000000 0.333333 0.000000 2.000000 0.166667 0.333333 0.000000 2.000000 -0.166667 -0.333333 0.166667 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 -0.333333 0.333333 2.000000 0.500000 0.333333 0.000000 2.000000 0.500000 -0.333333 0.500000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.333333 -0.333333 -0.333333 2.000000 -0.166667 0.333333 0.000000 2.000000 0.166667 -0.333333 -0.166667 2.000000 0.000000 0.500000 0.000000 1.000000 0.166667 0.500000 0.000000 2.000000 -0.166667 0.500000 0.166667 2.000000 0.333333 0.500000 0.000000 2.000000 -0.333333 0.500000 0.333333 2.000000 0.500000 0.500000 0.000000 1.000000 0.500000 0.500000 0.500000 1.000000 -0.000000 -0.000000 0.166667 2.000000 0.166667 -0.000000 0.166667 2.000000 -0.166667 0.000000 0.333333 2.000000 0.333333 -0.000000 0.166667 2.000000 -0.333333 -0.000000 0.500000 2.000000 0.500000 -0.000000 0.166667 2.000000 0.500000 0.000000 -0.333333 2.000000 -0.333333 -0.000000 0.166667 2.000000 0.000000 0.166667 0.166667 2.000000 -0.000000 -0.166667 0.166667 2.000000 0.166667 0.166667 0.166667 2.000000 -0.166667 -0.166667 0.333333 2.000000 0.333333 0.166667 0.166667 2.000000 -0.333333 -0.166667 0.500000 2.000000 0.500000 0.166667 0.166667 2.000000 0.500000 -0.166667 -0.333333 2.000000 -0.333333 0.166667 0.166667 2.000000 0.000000 0.333333 0.166667 2.000000 -0.000000 -0.333333 0.166667 2.000000 0.166667 0.333333 0.166667 2.000000 -0.166667 -0.333333 0.333333 2.000000 0.333333 0.333333 0.166667 2.000000 -0.333333 -0.333333 0.500000 2.000000 0.500000 0.333333 0.166667 2.000000 0.500000 -0.333333 -0.333333 2.000000 -0.333333 0.333333 0.166667 2.000000 0.000000 0.500000 0.166667 2.000000 0.166667 0.500000 0.166667 2.000000 -0.166667 0.500000 0.333333 2.000000 0.333333 0.500000 0.166667 2.000000 -0.333333 0.500000 0.500000 2.000000 0.500000 0.500000 0.166667 2.000000 0.500000 0.500000 -0.333333 2.000000 -0.333333 0.500000 0.166667 2.000000 0.166667 -0.333333 0.166667 2.000000 -0.166667 0.333333 0.333333 2.000000 0.333333 -0.333333 0.166667 2.000000 -0.333333 0.333333 0.500000 2.000000 0.500000 -0.333333 0.166667 2.000000 0.500000 0.333333 -0.333333 2.000000 -0.333333 -0.333333 0.166667 2.000000 0.166667 -0.166667 0.166667 2.000000 -0.166667 0.166667 0.333333 2.000000 0.333333 -0.166667 0.166667 2.000000 -0.333333 0.166667 0.500000 2.000000 0.500000 -0.166667 0.166667 2.000000 0.500000 0.166667 -0.333333 2.000000 -0.333333 -0.166667 0.166667 2.000000 -0.000000 -0.000000 0.333333 2.000000 0.166667 -0.000000 0.333333 2.000000 -0.166667 -0.000000 0.500000 2.000000 0.333333 -0.000000 0.333333 2.000000 0.000000 0.166667 0.333333 2.000000 -0.000000 -0.166667 0.333333 2.000000 0.166667 0.166667 0.333333 2.000000 -0.166667 -0.166667 0.500000 2.000000 0.333333 0.166667 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 -0.000000 -0.333333 0.333333 2.000000 0.166667 0.333333 0.333333 2.000000 -0.166667 -0.333333 0.500000 2.000000 0.333333 0.333333 0.333333 2.000000 0.000000 0.500000 0.333333 2.000000 0.166667 0.500000 0.333333 2.000000 -0.166667 0.500000 0.500000 2.000000 0.333333 0.500000 0.333333 2.000000 0.166667 -0.333333 0.333333 2.000000 -0.166667 0.333333 0.500000 2.000000 0.333333 -0.333333 0.333333 2.000000 0.166667 -0.166667 0.333333 2.000000 -0.166667 0.166667 0.500000 2.000000 0.333333 -0.166667 0.333333 2.000000 -0.000000 -0.000000 0.500000 1.000000 -0.000000 0.166667 0.500000 2.000000 0.000000 0.333333 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.029536 -0.016826 0.024097 2.000000 -0.029536 -0.017166 0.023856 2.000000 0.059072 -0.033653 0.048194 2.000000 -0.059072 -0.034333 0.047712 2.000000 0.088608 -0.050479 0.072291 1.000000 0.088608 -0.152458 0.216149 1.000000 -0.029536 0.050819 0.036025 2.000000 0.000000 0.033993 0.060122 2.000000 0.000000 -0.067986 -0.012169 2.000000 0.029536 0.017166 0.084219 2.000000 -0.029536 -0.085152 0.011687 2.000000 0.059072 0.000340 0.108316 2.000000 0.118145 -0.203277 0.180124 2.000000 -0.088608 0.084472 -0.012169 2.000000 0.088608 -0.016486 -0.083737 2.000000 -0.059072 0.067646 0.011928 2.000000 0.059072 -0.033653 -0.059881 2.000000 -0.059072 0.101638 0.072050 2.000000 -0.029536 0.084812 0.096147 2.000000 0.029536 -0.118805 -0.048194 2.000000 0.000000 0.067986 0.120243 2.000000 0.000000 -0.135971 -0.024338 2.000000 0.029536 0.051159 0.144340 2.000000 0.147681 -0.254096 0.144099 2.000000 -0.118145 0.135291 0.023856 2.000000 0.118145 -0.067306 -0.119761 2.000000 -0.088608 0.118465 0.047953 2.000000 0.088608 -0.084472 -0.095905 2.000000 -0.088608 0.152458 0.108074 1.000000 -0.059072 0.135631 0.132171 2.000000 -0.118145 0.135291 0.131930 2.000000 -0.029536 0.118805 0.156268 2.000000 -0.147681 0.118125 0.155786 2.000000 0.000000 0.101978 0.180365 1.000000 0.000000 -0.000000 0.324223 1.000000 0.000000 -0.033993 0.047953 2.000000 0.029536 -0.050819 0.072050 2.000000 -0.029536 -0.051159 0.071809 2.000000 0.059072 -0.067646 0.096147 2.000000 -0.059072 -0.068326 0.095664 2.000000 0.088608 -0.084472 0.120243 2.000000 0.088608 0.017506 -0.023615 2.000000 -0.059072 -0.000340 -0.000241 2.000000 -0.029536 0.016826 0.083978 2.000000 0.029536 -0.084812 0.011928 2.000000 0.000000 -0.000000 0.108074 2.000000 0.000000 -0.101978 0.035784 2.000000 0.029536 -0.016826 0.132171 2.000000 -0.029536 -0.119145 0.059640 2.000000 0.059072 -0.033653 0.156268 2.000000 0.118145 -0.033313 -0.059640 2.000000 -0.088608 0.050479 0.035784 2.000000 -0.059072 0.067646 0.120002 2.000000 0.059072 -0.135631 -0.024097 2.000000 -0.029536 0.050819 0.144099 2.000000 0.029536 -0.152798 -0.000241 2.000000 0.000000 0.033993 0.168196 2.000000 0.000000 -0.169964 0.023615 2.000000 0.029536 0.017166 0.192293 2.000000 0.147681 -0.084132 -0.095664 2.000000 -0.118145 0.101298 0.071809 2.000000 -0.088608 0.118465 0.156027 2.000000 -0.059072 0.101638 0.180124 2.000000 -0.118145 0.101298 0.179883 2.000000 -0.029536 0.084812 0.204221 2.000000 -0.147681 0.084132 0.203739 2.000000 0.000000 0.067986 0.228318 2.000000 0.000000 0.169964 0.084460 2.000000 -0.147681 0.152118 0.107833 2.000000 0.088608 -0.152458 0.000000 2.000000 -0.088608 0.050479 0.143858 2.000000 0.118145 -0.169284 0.024097 2.000000 -0.118145 0.033313 0.167714 2.000000 0.147681 -0.186110 0.048194 2.000000 0.029536 0.119145 0.048435 2.000000 0.000000 -0.101978 -0.072291 2.000000 0.059072 -0.101638 0.036025 2.000000 -0.059072 -0.000340 0.107833 2.000000 0.088608 -0.118465 0.060122 2.000000 -0.088608 -0.017506 0.131689 2.000000 0.118145 -0.135291 0.084219 2.000000 0.059072 0.068326 0.012410 2.000000 -0.029536 -0.051159 -0.036266 2.000000 0.000000 -0.067986 0.095905 2.000000 0.029536 -0.084812 0.120002 2.000000 -0.029536 -0.085152 0.119761 2.000000 0.059072 -0.101638 0.144099 2.000000 -0.029536 -0.017166 0.131930 2.000000 0.029536 -0.118805 0.059881 2.000000 0.000000 -0.033993 0.156027 2.000000 0.000000 -0.135971 0.083737 2.000000 0.029536 -0.050819 0.180124 2.000000 -0.059072 0.033653 0.167955 2.000000 0.059072 -0.169624 0.023856 2.000000 -0.029536 0.016826 0.192052 2.000000 0.029536 -0.186791 0.047712 2.000000 0.000000 -0.000000 0.216149 2.000000 -0.088608 0.084472 0.203980 2.000000 -0.059072 0.067646 0.228077 2.000000 -0.118145 0.067306 0.227836 2.000000 -0.029536 0.050819 0.252174 2.000000 0.088608 -0.186451 0.047953 2.000000 -0.088608 0.016486 0.191811 2.000000 0.118145 -0.203277 0.072050 2.000000 0.059072 -0.135631 0.083978 2.000000 -0.059072 -0.034333 0.155786 2.000000 0.088608 -0.152458 0.108074 2.000000 0.000000 -0.101978 0.143858 1.000000 -0.029536 -0.051159 0.179883 2.000000 -0.059072 -0.000340 0.215908 2.000000 -0.088608 0.050479 0.251933 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 112 k-points in BZ NKDIM = 112 number of bands NBANDS= 128 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32 total plane-waves NPLWV = 30720 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 41294 dimension x,y,z NGX = 48 NGY = 20 NGZ = 32 dimension x,y,z NGXF= 96 NGYF= 40 NGZF= 64 support grid NGXF= 96 NGYF= 40 NGZF= 64 ions per type = 6 6 6 NGX,Y,Z is equivalent to a cutoff of 12.82, 12.47, 12.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.64, 24.94, 25.27 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.35 4.86 7.68*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 138.90 14.00183.85 Ionic Valenz ZVAL = 11.00 5.00 14.00 Atomic Wigner-Seitz radii RWIGS = 1.69 0.75 1.30 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 180.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.20E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 2.37 16.00 Fermi-wavevector in a.u.,A,eV,Ry = 2.645281 4.998856 95.206903 6.997510 Thomas-Fermi vector in A = 3.468085 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 38 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 42.67 direct lattice vectors 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0.00000000 0.04042200 0.50000000 0.52021100 0.54042200 0.54042200 0.50000000 0.52021100 0.52021100 0.54042200 0.50000000 position of ions in cartesian coordinates (Angst): 2.94211672 1.70996001 1.21215953 -0.74662129 0.42534109 1.21215953 -0.00000000 -0.85927783 1.21215953 2.73012736 2.67995126 1.98323278 -2.01711119 -0.93842448 1.98323278 2.87906752 0.34619444 1.98323278 3.99384134 1.24346048 2.61771041 2.12438890 2.52979545 2.61771041 -1.37696387 -1.01762905 2.61771041 4.31204467 2.52160004 3.38878366 0.49925466 1.16602988 3.38878366 1.32655530 -0.12030509 3.38878366 0.22695241 0.13190488 0.09350497 -0.05759374 0.03281045 0.09350497 -0.00000000 -0.06628397 0.09350497 1.28254164 0.74541398 2.40672472 1.56708780 0.84450840 2.40672472 1.50949406 0.94360283 2.40672472 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1109 k-point 2 : 0.1667-0.0000-0.0000 plane waves: 1090 k-point 3 : 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0.3333 0.0000 plane waves: 1081 k-point 23 : -0.3333-0.3333 0.3333 plane waves: 1081 k-point 24 : 0.5000 0.3333 0.0000 plane waves: 1085 k-point 25 : 0.5000-0.3333 0.5000 plane waves: 1085 k-point 26 : -0.3333 0.3333 0.0000 plane waves: 1089 k-point 27 : 0.3333-0.3333-0.3333 plane waves: 1089 k-point 28 : -0.1667 0.3333 0.0000 plane waves: 1087 k-point 29 : 0.1667-0.3333-0.1667 plane waves: 1087 k-point 30 : 0.0000 0.5000 0.0000 plane waves: 1088 k-point 31 : 0.1667 0.5000 0.0000 plane waves: 1088 k-point 32 : -0.1667 0.5000 0.1667 plane waves: 1088 k-point 33 : 0.3333 0.5000 0.0000 plane waves: 1084 k-point 34 : -0.3333 0.5000 0.3333 plane waves: 1084 k-point 35 : 0.5000 0.5000 0.0000 plane waves: 1082 k-point 36 : 0.5000 0.5000 0.5000 plane waves: 1082 k-point 37 : -0.0000-0.0000 0.1667 plane waves: 1083 k-point 38 : 0.1667-0.0000 0.1667 plane waves: 1072 k-point 39 : -0.1667 0.0000 0.3333 plane waves: 1072 k-point 40 : 0.3333-0.0000 0.1667 plane waves: 1087 k-point 41 : -0.3333-0.0000 0.5000 plane waves: 1087 k-point 42 : 0.5000-0.0000 0.1667 plane waves: 1071 k-point 43 : 0.5000 0.0000-0.3333 plane waves: 1071 k-point 44 : -0.3333-0.0000 0.1667 plane waves: 1088 k-point 45 : 0.0000 0.1667 0.1667 plane waves: 1078 k-point 46 : -0.0000-0.1667 0.1667 plane waves: 1078 k-point 47 : 0.1667 0.1667 0.1667 plane waves: 1080 k-point 48 : -0.1667-0.1667 0.3333 plane waves: 1080 k-point 49 : 0.3333 0.1667 0.1667 plane waves: 1078 k-point 50 : -0.3333-0.1667 0.5000 plane waves: 1078 k-point 51 : 0.5000 0.1667 0.1667 plane waves: 1078 k-point 52 : 0.5000-0.1667-0.3333 plane waves: 1078 k-point 53 : -0.3333 0.1667 0.1667 plane waves: 1081 k-point 54 : 0.0000 0.3333 0.1667 plane waves: 1085 k-point 55 : -0.0000-0.3333 0.1667 plane waves: 1085 k-point 56 : 0.1667 0.3333 0.1667 plane waves: 1088 k-point 57 : -0.1667-0.3333 0.3333 plane waves: 1088 k-point 58 : 0.3333 0.3333 0.1667 plane waves: 1085 k-point 59 : -0.3333-0.3333 0.5000 plane waves: 1085 k-point 60 : 0.5000 0.3333 0.1667 plane waves: 1086 k-point 61 : 0.5000-0.3333-0.3333 plane waves: 1086 k-point 62 : -0.3333 0.3333 0.1667 plane waves: 1084 k-point 63 : 0.0000 0.5000 0.1667 plane waves: 1096 k-point 64 : 0.1667 0.5000 0.1667 plane waves: 1091 k-point 65 : -0.1667 0.5000 0.3333 plane waves: 1091 k-point 66 : 0.3333 0.5000 0.1667 plane waves: 1084 k-point 67 : -0.3333 0.5000 0.5000 plane waves: 1084 k-point 68 : 0.5000 0.5000 0.1667 plane waves: 1086 k-point 69 : 0.5000 0.5000-0.3333 plane waves: 1086 k-point 70 : -0.3333 0.5000 0.1667 plane waves: 1084 k-point 71 : 0.1667-0.3333 0.1667 plane waves: 1096 k-point 72 : -0.1667 0.3333 0.3333 plane waves: 1096 k-point 73 : 0.3333-0.3333 0.1667 plane waves: 1080 k-point 74 : -0.3333 0.3333 0.5000 plane waves: 1080 k-point 75 : 0.5000-0.3333 0.1667 plane waves: 1086 k-point 76 : 0.5000 0.3333-0.3333 plane waves: 1086 k-point 77 : -0.3333-0.3333 0.1667 plane waves: 1099 k-point 78 : 0.1667-0.1667 0.1667 plane waves: 1075 k-point 79 : -0.1667 0.1667 0.3333 plane waves: 1075 k-point 80 : 0.3333-0.1667 0.1667 plane waves: 1078 k-point 81 : -0.3333 0.1667 0.5000 plane waves: 1078 k-point 82 : 0.5000-0.1667 0.1667 plane waves: 1080 k-point 83 : 0.5000 0.1667-0.3333 plane waves: 1080 k-point 84 : -0.3333-0.1667 0.1667 plane waves: 1085 k-point 85 : -0.0000-0.0000 0.3333 plane waves: 1068 k-point 86 : 0.1667-0.0000 0.3333 plane waves: 1078 k-point 87 : -0.1667-0.0000 0.5000 plane waves: 1078 k-point 88 : 0.3333-0.0000 0.3333 plane waves: 1068 k-point 89 : 0.0000 0.1667 0.3333 plane waves: 1074 k-point 90 : -0.0000-0.1667 0.3333 plane waves: 1074 k-point 91 : 0.1667 0.1667 0.3333 plane waves: 1081 k-point 92 : -0.1667-0.1667 0.5000 plane waves: 1081 k-point 93 : 0.3333 0.1667 0.3333 plane waves: 1078 k-point 94 : 0.0000 0.3333 0.3333 plane waves: 1090 k-point 95 : -0.0000-0.3333 0.3333 plane waves: 1090 k-point 96 : 0.1667 0.3333 0.3333 plane waves: 1084 k-point 97 : -0.1667-0.3333 0.5000 plane waves: 1084 k-point 98 : 0.3333 0.3333 0.3333 plane waves: 1080 k-point 99 : 0.0000 0.5000 0.3333 plane waves: 1090 k-point 100 : 0.1667 0.5000 0.3333 plane waves: 1083 k-point 101 : -0.1667 0.5000 0.5000 plane waves: 1083 k-point 102 : 0.3333 0.5000 0.3333 plane waves: 1089 k-point 103 : 0.1667-0.3333 0.3333 plane waves: 1086 k-point 104 : -0.1667 0.3333 0.5000 plane waves: 1086 k-point 105 : 0.3333-0.3333 0.3333 plane waves: 1081 k-point 106 : 0.1667-0.1667 0.3333 plane waves: 1080 k-point 107 : -0.1667 0.1667 0.5000 plane waves: 1080 k-point 108 : 0.3333-0.1667 0.3333 plane waves: 1087 k-point 109 : -0.0000-0.0000 0.5000 plane waves: 1072 k-point 110 : -0.0000 0.1667 0.5000 plane waves: 1085 k-point 111 : 0.0000 0.3333 0.5000 plane waves: 1085 k-point 112 : 0.0000 0.5000 0.5000 plane waves: 1080 maximum and minimum number of plane-waves per node : 1109 1068 maximum number of plane-waves: 1109 maximum index in each direction: IXMAX= 11 IYMAX= 5 IZMAX= 8 IXMIN= -11 IYMIN= -5 IZMIN= -8 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 48 WARNING: aliasing errors must be expected set NGY to 24 to avoid them WARNING: aliasing errors must be expected set NGZ to 36 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 137700. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 99422. kBytes fftplans : 310. kBytes grid : 1579. kBytes one-center: 884. kBytes wavefun : 5505. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 23 NGY = 9 NGZ = 15 (NGX = 96 NGY = 40 NGZ = 64) gives a total of 3105 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 180.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1195 (set IRDMAX) ----------------------------------------------------------------------------- | | | 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 ### ### ### | | | | Orbital orthonormalization failed in the inversion of matrix | | LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1 | | | | Possible solutions for this issue are: | | - Please check whether the atoms are too close to each other. | | - Decreasing POTIM might help during relaxations or MDs. | | - Deleting CHGCAR or WAVECAR if incompatible with the structure. | | - Try calculating without symmetrizing (ISYM = 0 or ISYM = -1). | | - As last resort: using a different PAW for some of the atoms. | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------