vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.13 23:44:43 running on 6 total cores distrk: each k-point on 6 cores, 1 groups distr: one band on NCORE= 1 cores, 6 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 240 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.41 0.73 0.32 NPAR = 6 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | 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 Sn_d 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= 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.984 0.911 0.184- 16 0.98 12 1.93 13 2.50 4 2.76 2 0.620 0.073 0.702- 3 0.99 20 2.21 6 2.93 3 0.411 0.071 0.700- 2 0.99 20 2.22 6 2.56 4 0.602 0.302 0.236- 11 1.59 13 1.62 1 2.76 5 0.159 0.158 0.972- 22 1.12 6 0.317 0.158 0.565- 17 0.41 15 1.26 7 1.69 20 2.51 3 2.56 2 2.93 7 0.626 0.002 0.542- 15 1.08 6 1.69 8 0.064 0.648 0.494- 9 0.093 0.608 0.671- 20 1.46 10 0.535 0.682 0.072- 11 0.394 0.473 0.287- 4 1.59 12 0.172 0.193 0.125- 13 1.37 16 1.68 1 1.93 13 0.410 0.215 0.167- 12 1.37 4 1.62 1 2.50 14 0.239 0.284 0.371- 19 0.63 21 1.06 18 1.73 15 0.505 0.170 0.516- 7 1.08 6 1.26 17 1.32 16 0.171 0.871 0.163- 1 0.98 12 1.68 17 0.258 0.141 0.548- 6 0.41 15 1.32 18 0.017 0.016 0.343- 19 1.16 14 1.73 19 0.153 0.215 0.352- 14 0.63 21 1.07 18 1.16 20 0.012 0.899 0.654- 9 1.46 2 2.21 3 2.22 6 2.51 21 0.077 0.427 0.357- 14 1.06 19 1.07 22 0.370 0.264 0.975- 5 1.12 ----------------------------------------------------------------------------- | | | 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! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple tetragonal cell. ALAT = 4.7372700000 C/A-ratio = 3.8783434341 Lattice vectors: A1 = ( 4.7372700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.7372700000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3727600000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 412.3165 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 position of ions in fractional coordinates (direct lattice) 0.984334530 0.911093690 0.183673740 0.620281180 0.073346590 0.702074030 0.410991250 0.071434690 0.699675520 0.602304640 0.301557000 0.235886370 0.158602980 0.157971930 0.972189030 0.316844900 0.158389240 0.564579020 0.625994250 0.002243980 0.541523000 0.064052940 0.647655950 0.493787290 0.092881980 0.608334620 0.670697930 0.535456820 0.682368600 0.071767600 0.394427330 0.473202550 0.287365430 0.171778510 0.192892780 0.124992630 0.409588970 0.214730480 0.166662000 0.239493310 0.284081910 0.371022570 0.505220390 0.170355680 0.516315590 0.171159890 0.870708150 0.163183860 0.258394200 0.141314150 0.548447050 0.017431770 0.015561610 0.342859470 0.153414200 0.215365710 0.351793920 0.011693750 0.899264160 0.654048680 0.076537140 0.426512460 0.357185240 0.369886650 0.263920350 0.975151200 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 19 19 20 20 21 21 22 22 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000 Length of vectors 0.070364014 0.070364014 0.054428404 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.070364 0.000000 0.000000 2.000000 0.000000 0.070364 0.000000 2.000000 0.070364 0.070364 0.000000 2.000000 -0.070364 0.070364 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102 number of dos NEDOS = 301 number of ions NIONS = 22 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 51840 max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814 dimension x,y,z NGX = 24 NGY = 24 NGZ = 90 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180 support grid NGXF= 48 NGYF= 48 NGZF= 180 ions per type = 6 14 2 NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 240; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 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= -0.513E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 118.71 16.00 1.00 Ionic Valenz ZVAL = 14.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 170.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.25E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 18.74 126.47 Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665 Thomas-Fermi vector in A = 2.353754 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 17 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 412.32 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.07036401 0.00000000 0.00000000 0.222 0.00000000 0.07036401 0.00000000 0.222 0.07036401 0.07036401 0.00000000 0.222 -0.07036401 0.07036401 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.98433453 0.91109369 0.18367374 0.62028118 0.07334659 0.70207403 0.41099125 0.07143469 0.69967552 0.60230464 0.30155700 0.23588637 0.15860298 0.15797193 0.97218903 0.31684490 0.15838924 0.56457902 0.62599425 0.00224398 0.54152300 0.06405294 0.64765595 0.49378729 0.09288198 0.60833462 0.67069793 0.53545682 0.68236860 0.07176760 0.39442733 0.47320255 0.28736543 0.17177851 0.19289278 0.12499263 0.40958897 0.21473048 0.16666200 0.23949331 0.28408191 0.37102257 0.50522039 0.17035568 0.51631559 0.17115989 0.87070815 0.16318386 0.25839420 0.14131415 0.54844705 0.01743177 0.01556161 0.34285947 0.15341420 0.21536571 0.35179392 0.01169375 0.89926416 0.65404868 0.07653714 0.42651246 0.35718524 0.36988665 0.26392035 0.97515120 position of ions in cartesian coordinates (Angst): 4.66305844 4.31609680 3.37459354 2.93843943 0.34746260 12.89903766 1.94697652 0.33840541 12.85497041 2.85327970 1.42855693 4.33388366 0.75134514 0.74835568 17.86179572 1.50097984 0.75033259 10.37287484 2.96550378 0.01063034 9.94927211 0.30343607 3.06812110 9.07223537 0.44000702 2.88184535 12.32257210 2.53660353 3.23256430 1.31856889 1.86850876 2.24168824 5.27969608 0.81376118 0.91378518 2.29645959 1.94033354 1.01723626 3.06204093 1.13454447 1.34577271 6.81670863 2.39336540 0.80702085 9.48614242 0.81083061 4.12477960 2.99813790 1.22408309 0.66944328 10.07648602 0.08257900 0.07371955 6.29927476 0.72676449 1.02024552 6.46342526 0.05539645 4.26005713 12.01667943 0.36257710 2.02050468 6.56247869 1.75225293 1.25026196 17.91621896 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485 maximum and minimum number of plane-waves per node : 7491 7480 maximum number of plane-waves: 7491 maximum index in each direction: IXMAX= 8 IYMAX= 7 IZMAX= 29 IXMIN= -8 IYMIN= -8 IZMIN= -29 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 WARNING: aliasing errors must be expected set NGX to 36 to avoid them WARNING: aliasing errors must be expected set NGY to 32 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 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 53156. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3212. kBytes fftplans : 2549. kBytes grid : 6543. kBytes one-center: 342. kBytes wavefun : 10510. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 59 (NGX = 48 NGY = 48 NGZ =180) gives a total of 13275 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 170.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1350 Maximum index for augmentation-charges 933 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.238 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 6 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1392 total energy-change (2. order) : 0.3872064E+04 (-0.7841263E+04) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14636.69493334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 774.92759833 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.01387416 eigenvalues EBANDS = -620.52118857 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3872.06401238 eV energy without entropy = 3872.07788654 energy(sigma->0) = 3872.06863710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1164 total energy-change (2. order) :-0.2117762E+04 (-0.2032184E+04) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14636.69493334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 774.92759833 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00672706 eigenvalues EBANDS = -2738.29049581 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1754.30185225 eV energy without entropy = 1754.30857930 energy(sigma->0) = 1754.30409460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1302 total energy-change (2. order) :-0.4646128E+03 (-0.4463282E+03) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14636.69493334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 774.92759833 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00658004 eigenvalues EBANDS = -3202.90342423 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1289.68907084 eV energy without entropy = 1289.69565088 energy(sigma->0) = 1289.69126419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1260 total energy-change (2. order) :-0.3998801E+02 (-0.3907034E+02) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14636.69493334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 774.92759833 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00489614 eigenvalues EBANDS = -3242.89312180 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1249.70105717 eV energy without entropy = 1249.70595331 energy(sigma->0) = 1249.70268922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1524 total energy-change (2. order) :-0.2140722E+01 (-0.2128053E+01) number of electron 169.9999831 magnetization augmentation part 57.9273214 magnetization Broyden mixing: rms(total) = 0.17014E+03 rms(broyden)= 0.17014E+03 rms(prec ) = 0.17015E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14636.69493334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 774.92759833 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00281417 eigenvalues EBANDS = -3245.03592529 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1247.56033565 eV energy without entropy = 1247.56314982 energy(sigma->0) = 1247.56127371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) : 0.6286148E+02 (-0.1687732E+02) number of electron 169.9999743 magnetization augmentation part 55.0976947 magnetization Broyden mixing: rms(total) = 0.75105E+02 rms(broyden)= 0.75104E+02 rms(prec ) = 0.75164E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7780 1.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14975.31705239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.37080286 PAW double counting = 1984483.16963636 -1984802.73761680 entropy T*S EENTRO = -0.00329550 eigenvalues EBANDS = -2791.01247244 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1310.42181202 eV energy without entropy = 1310.42510752 energy(sigma->0) = 1310.42291052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1716 total energy-change (2. order) :-0.2037390E+03 (-0.1707374E+03) number of electron 169.9999895 magnetization augmentation part 52.5200146 magnetization Broyden mixing: rms(total) = 0.28252E+02 rms(broyden)= 0.28250E+02 rms(prec ) = 0.29336E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.6223 0.4729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -15357.50493234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 796.17295207 PAW double counting = 6151286.81366059 -6151701.26069068 entropy T*S EENTRO = -0.00709117 eigenvalues EBANDS = -2520.48285553 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1106.68285287 eV energy without entropy = 1106.68994404 energy(sigma->0) = 1106.68521659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) : 0.1692929E+03 (-0.6874395E+02) number of electron 169.9999878 magnetization augmentation part 55.1701411 magnetization Broyden mixing: rms(total) = 0.77930E+01 rms(broyden)= 0.77894E+01 rms(prec ) = 0.83116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 1.6526 0.4968 0.4968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14964.95721417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 789.88780257 PAW double counting = 5414261.14080908 -5414672.70587100 entropy T*S EENTRO = 0.01217840 eigenvalues EBANDS = -2740.35379912 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1275.97571569 eV energy without entropy = 1275.96353730 energy(sigma->0) = 1275.97165623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) : 0.3661832E+02 (-0.2294307E+02) number of electron 169.9999873 magnetization augmentation part 55.7158491 magnetization Broyden mixing: rms(total) = 0.42506E+01 rms(broyden)= 0.42468E+01 rms(prec ) = 0.47132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 1.8089 0.7696 0.7696 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14941.95393308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 790.86828644 PAW double counting = 5528054.44999323 -5528468.52028854 entropy T*S EENTRO = -0.01868913 eigenvalues EBANDS = -2725.18314578 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1312.59403306 eV energy without entropy = 1312.61272219 energy(sigma->0) = 1312.60026277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1392 total energy-change (2. order) : 0.1535955E+02 (-0.9083832E+01) number of electron 169.9999767 magnetization augmentation part 54.2393436 magnetization Broyden mixing: rms(total) = 0.37083E+01 rms(broyden)= 0.37054E+01 rms(prec ) = 0.43009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 2.0586 1.1302 0.5492 0.5492 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -15033.27016369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 795.59880918 PAW double counting = 5692305.35265549 -5692721.10292939 entropy T*S EENTRO = 0.02452967 eigenvalues EBANDS = -2621.60112559 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1327.95358559 eV energy without entropy = 1327.92905592 energy(sigma->0) = 1327.94540903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1500 total energy-change (2. order) :-0.1625914E+02 (-0.7066143E+01) number of electron 169.9999812 magnetization augmentation part 54.5892464 magnetization Broyden mixing: rms(total) = 0.51980E+01 rms(broyden)= 0.51957E+01 rms(prec ) = 0.61006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9333 2.3679 1.4083 0.5885 0.5885 0.3234 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14959.19571012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 795.01914020 PAW double counting = 5875605.09415282 -5876027.64267693 entropy T*S EENTRO = -0.03214459 eigenvalues EBANDS = -2704.50012482 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1311.69444649 eV energy without entropy = 1311.72659108 energy(sigma->0) = 1311.70516135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1452 total energy-change (2. order) : 0.2090562E+02 (-0.4714523E+01) number of electron 169.9999785 magnetization augmentation part 54.6156310 magnetization Broyden mixing: rms(total) = 0.56915E+01 rms(broyden)= 0.56902E+01 rms(prec ) = 0.59748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 2.6418 1.3255 0.7340 0.7340 0.4750 0.2858 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14955.46497525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.86222139 PAW double counting = 5923113.72896737 -5923540.96557380 entropy T*S EENTRO = -0.00507271 eigenvalues EBANDS = -2681.50730832 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1332.60006862 eV energy without entropy = 1332.60514133 energy(sigma->0) = 1332.60175952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1212 total energy-change (2. order) :-0.3691195E+00 (-0.3292383E+01) number of electron 169.9999847 magnetization augmentation part 55.4027770 magnetization Broyden mixing: rms(total) = 0.27055E+01 rms(broyden)= 0.27032E+01 rms(prec ) = 0.28487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 2.6015 1.1416 1.1416 0.6197 0.6197 0.3350 0.3350 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14937.16471990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 791.91628843 PAW double counting = 6137211.53611790 -6137643.83869333 entropy T*S EENTRO = 0.01586456 eigenvalues EBANDS = -2693.18571850 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1332.23094909 eV energy without entropy = 1332.21508453 energy(sigma->0) = 1332.22566090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) : 0.2161433E+01 (-0.2582773E+00) number of electron 169.9999832 magnetization augmentation part 55.0134945 magnetization Broyden mixing: rms(total) = 0.15797E+01 rms(broyden)= 0.15766E+01 rms(prec ) = 0.17437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 2.6086 1.1174 1.1174 0.6208 0.6208 0.3303 0.3303 0.2120 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14959.08079429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.29414048 PAW double counting = 6271347.18902317 -6271777.90971418 entropy T*S EENTRO = 0.01144006 eigenvalues EBANDS = -2672.06352342 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1334.39238174 eV energy without entropy = 1334.38094168 energy(sigma->0) = 1334.38856839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) : 0.3654961E+00 (-0.6826909E-01) number of electron 169.9999838 magnetization augmentation part 55.0503196 magnetization Broyden mixing: rms(total) = 0.13743E+01 rms(broyden)= 0.13739E+01 rms(prec ) = 0.14785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.5800 1.1222 1.1222 0.5970 0.5970 0.3525 0.3525 0.3110 0.3110 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14959.27846157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.28049476 PAW double counting = 6268900.51560470 -6269331.33721468 entropy T*S EENTRO = -0.04956736 eigenvalues EBANDS = -2671.32478795 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1334.75787783 eV energy without entropy = 1334.80744518 energy(sigma->0) = 1334.77440028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1404 total energy-change (2. order) : 0.2472887E+00 (-0.1453535E+00) number of electron 169.9999828 magnetization augmentation part 54.8781433 magnetization Broyden mixing: rms(total) = 0.14654E+01 rms(broyden)= 0.14649E+01 rms(prec ) = 0.16395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 2.5477 1.0346 1.0346 0.8590 0.8590 0.6793 0.6793 0.3394 0.3394 0.2316 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14960.63757144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.44836002 PAW double counting = 6263003.86875590 -6263433.96341549 entropy T*S EENTRO = -0.00805000 eigenvalues EBANDS = -2670.65472235 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1335.00516656 eV energy without entropy = 1335.01321656 energy(sigma->0) = 1335.00784989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1284 total energy-change (2. order) : 0.4099128E+00 (-0.1414346E+00) number of electron 169.9999836 magnetization augmentation part 55.0404814 magnetization Broyden mixing: rms(total) = 0.12132E+01 rms(broyden)= 0.12101E+01 rms(prec ) = 0.13631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8668 2.5548 1.5123 1.5123 1.1530 0.6659 0.6659 0.5568 0.5568 0.4396 0.3172 0.2678 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14955.95957027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 793.06274818 PAW double counting = 6249240.21806953 -6249670.60183820 entropy T*S EENTRO = -0.00707776 eigenvalues EBANDS = -2674.24906203 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1335.41507939 eV energy without entropy = 1335.42215715 energy(sigma->0) = 1335.41743864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1332 total energy-change (2. order) : 0.8253366E+00 (-0.1094193E+00) number of electron 169.9999818 magnetization augmentation part 54.9974064 magnetization Broyden mixing: rms(total) = 0.16403E+01 rms(broyden)= 0.16397E+01 rms(prec ) = 0.17558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8668 2.4913 1.8170 1.8170 0.8483 0.7704 0.7704 0.6372 0.6372 0.3639 0.3639 0.2765 0.2765 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 333.57168661 Ewald energy TEWEN = 834.11131284 -Hartree energ DENC = -14950.81263627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 792.99667125 PAW double counting = 6258738.27806270 -6259168.12897799 entropy T*S EENTRO = 0.00210117 eigenvalues EBANDS = -2679.04661480 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1336.24041598 eV energy without entropy = 1336.23831481 energy(sigma->0) = 1336.23971559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) ---------------------------------------