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 2023.05.23 07:54:35 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 = 250 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 = 2 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 0.614 0.630 0.370- 11 1.97 8 1.98 12 2.03 7 2.09 2 3.07 2 0.639 0.653 0.537- 10 1.96 9 1.96 7 2.04 12 2.06 1 3.07 3 0.128 0.145 0.453- 7 1.99 12 1.99 11 2.17 8 2.22 9 2.23 10 2.24 4 0.835 0.878 0.036- 13 2.03 16 2.03 15 2.09 14 2.15 18 2.17 17 2.22 5 0.328 0.372 0.964- 18 1.97 14 1.98 13 2.03 16 2.04 6 3.20 6 0.301 0.339 0.138- 15 1.99 19 2.03 17 2.08 13 2.13 16 2.14 5 3.20 7 0.837 0.844 0.452- 3 1.99 2 2.04 1 2.09 8 0.349 0.950 0.358- 1 1.98 3 2.22 9 0.347 0.943 0.547- 2 1.96 3 2.23 10 0.928 0.361 0.548- 2 1.96 3 2.24 11 0.924 0.356 0.362- 1 1.97 3 2.17 12 0.427 0.440 0.456- 3 1.99 1 2.03 2 2.06 13 0.513 0.158 0.047- 4 2.03 5 2.03 6 2.13 14 0.038 0.080 0.945- 5 1.98 4 2.15 15 0.002 0.045 0.132- 6 1.99 4 2.09 16 0.113 0.554 0.048- 4 2.03 5 2.04 6 2.14 17 0.601 0.655 0.124- 21 0.98 6 2.08 4 2.22 18 0.619 0.663 0.948- 5 1.97 4 2.17 19 0.348 0.397 0.247- 22 1.03 6 2.03 20 0.862 0.733 0.262- 23 0.76 21 0.697 0.721 0.168- 17 0.98 22 0.238 0.256 0.279- 19 1.03 23 0.715 0.691 0.249- 20 0.76 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) 0.613635220 0.630440030 0.370294160 0.639394430 0.652968260 0.537400890 0.128371010 0.144799040 0.452703610 0.835239730 0.877931980 0.036050960 0.328239010 0.372220800 0.963838650 0.301121230 0.338787130 0.137855580 0.836549600 0.844060810 0.451586110 0.348957230 0.950124240 0.358497600 0.346611910 0.943334580 0.547054070 0.927976680 0.360601830 0.548117150 0.923890250 0.355708370 0.362077280 0.426923880 0.439708870 0.456413780 0.513475170 0.158130250 0.047080340 0.037918850 0.080369070 0.945161450 0.001604480 0.044501670 0.132326780 0.112778330 0.553539080 0.047540330 0.600906080 0.655120200 0.123613700 0.618727830 0.663038970 0.948261970 0.347740850 0.396771120 0.246718290 0.862311260 0.732992780 0.261597980 0.697261130 0.720860410 0.167608630 0.237819760 0.256106970 0.279169810 0.715245180 0.691189040 0.249314660 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 23 23 ---------------------------------------------------------------------------------------- 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= 100 number of dos NEDOS = 301 number of ions NIONS = 23 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 13 4 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 = 250; 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 = 166.0000 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. = 17.93 120.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284 Thomas-Fermi vector in A = 2.344431 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) 0.61363522 0.63044003 0.37029416 0.63939443 0.65296826 0.53740089 0.12837101 0.14479904 0.45270361 0.83523973 0.87793198 0.03605096 0.32823901 0.37222080 0.96383865 0.30112123 0.33878713 0.13785558 0.83654960 0.84406081 0.45158611 0.34895723 0.95012424 0.35849760 0.34661191 0.94333458 0.54705407 0.92797668 0.36060183 0.54811715 0.92389025 0.35570837 0.36207728 0.42692388 0.43970887 0.45641378 0.51347517 0.15813025 0.04708034 0.03791885 0.08036907 0.94516145 0.00160448 0.04450167 0.13232678 0.11277833 0.55353908 0.04754033 0.60090608 0.65512020 0.12361370 0.61872783 0.66303897 0.94826197 0.34774085 0.39677112 0.24671829 0.86231126 0.73299278 0.26159798 0.69726113 0.72086041 0.16760863 0.23781976 0.25610697 0.27916981 0.71524518 0.69118904 0.24931466 position of ions in cartesian coordinates (Angst): 2.90695572 2.98656464 6.80332573 3.02898405 3.09328695 9.87353758 0.60812813 0.68595215 8.31741478 3.95675612 4.15900083 0.66235564 1.55495681 1.76331043 17.70837620 1.42649257 1.60492611 2.53278749 3.96296132 3.99854395 8.29688322 1.65310462 4.50099506 6.58659037 1.64199420 4.46883061 10.05089314 4.39607609 1.70826823 10.07042485 4.37671756 1.68508659 6.65235897 2.02245369 2.08301964 8.38558084 2.43247052 0.74910569 0.86499579 0.17963183 0.38072998 17.36522448 0.00760085 0.21081643 2.43120817 0.53426140 2.62226408 0.87344707 2.84665435 3.10348127 2.27112484 2.93108079 3.14099462 17.42218959 1.64734230 1.87961192 4.53289593 4.08500126 3.47238471 4.80627690 3.30311423 3.41491039 3.07943313 1.12661641 1.21324787 5.12911992 3.38830953 3.27434910 4.58059841 -------------------------------------------------------------------------------------------------------- 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 87189. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3238. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. 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 166.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1362 Maximum index for augmentation-charges 2735 (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 : 1068 total energy-change (2. order) : 0.2408568E+04 (-0.6445534E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -17949.32290432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.16325991 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.00766102 eigenvalues EBANDS = 546.33807337 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2408.56800989 eV energy without entropy = 2408.57567091 energy(sigma->0) = 2408.57056357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.2047049E+04 (-0.1970738E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -17949.32290432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.16325991 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.01219389 eigenvalues EBANDS = -1500.70622400 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 361.51917965 eV energy without entropy = 361.53137354 energy(sigma->0) = 361.52324428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4649290E+03 (-0.4512048E+03) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -17949.32290432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.16325991 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00863203 eigenvalues EBANDS = -1965.65600109 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.40977152 eV energy without entropy = -103.41840355 energy(sigma->0) = -103.41264887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4272737E+02 (-0.4206479E+02) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -17949.32290432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.16325991 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.05272328 eigenvalues EBANDS = -2008.42746549 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.13714467 eV energy without entropy = -146.18986795 energy(sigma->0) = -146.15471910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1672371E+01 (-0.1664250E+01) number of electron 166.0000001 magnetization augmentation part 56.4194461 magnetization Broyden mixing: rms(total) = 0.28596E+01 rms(broyden)= 0.28571E+01 rms(prec ) = 0.31849E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -17949.32290432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.16325991 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.05110335 eigenvalues EBANDS = -2010.09821639 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.80951550 eV energy without entropy = -147.86061885 energy(sigma->0) = -147.82654995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2323720E+02 (-0.8725326E+01) number of electron 166.0000015 magnetization augmentation part 53.4385236 magnetization Broyden mixing: rms(total) = 0.11123E+01 rms(broyden)= 0.11096E+01 rms(prec ) = 0.11547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18127.18422493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.09232259 PAW double counting = 16017.02070113 -16247.14763450 entropy T*S EENTRO = 0.02132987 eigenvalues EBANDS = -1839.57653778 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.57231698 eV energy without entropy = -124.59364685 energy(sigma->0) = -124.57942694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1055560E+00 (-0.1084870E+01) number of electron 166.0000015 magnetization augmentation part 53.5722599 magnetization Broyden mixing: rms(total) = 0.68306E+00 rms(broyden)= 0.68296E+00 rms(prec ) = 0.71291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 1.0855 1.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18122.70995099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.38433065 PAW double counting = 17402.65158622 -17636.76532264 entropy T*S EENTRO = 0.01502485 eigenvalues EBANDS = -1839.45526775 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.67787301 eV energy without entropy = -124.69289786 energy(sigma->0) = -124.68288129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) : 0.2653037E+00 (-0.1506342E+00) number of electron 166.0000014 magnetization augmentation part 53.6732049 magnetization Broyden mixing: rms(total) = 0.19750E+00 rms(broyden)= 0.19738E+00 rms(prec ) = 0.22090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.2917 0.9460 0.9460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18119.72636892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 724.77213275 PAW double counting = 18767.93369602 -19008.04385513 entropy T*S EENTRO = 0.01533892 eigenvalues EBANDS = -1835.56523962 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.41256932 eV energy without entropy = -124.42790824 energy(sigma->0) = -124.41768230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) : 0.4709776E-01 (-0.3305354E-01) number of electron 166.0000014 magnetization augmentation part 53.5767688 magnetization Broyden mixing: rms(total) = 0.62499E-01 rms(broyden)= 0.62427E-01 rms(prec ) = 0.75703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 2.3531 0.9297 0.9297 0.7984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18131.64121948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.38337864 PAW double counting = 19346.26186889 -19588.15977085 entropy T*S EENTRO = 0.00372884 eigenvalues EBANDS = -1822.41518425 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36547156 eV energy without entropy = -124.36920041 energy(sigma->0) = -124.36671451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) : 0.2427128E-02 (-0.6193303E-02) number of electron 166.0000014 magnetization augmentation part 53.5701786 magnetization Broyden mixing: rms(total) = 0.36120E-01 rms(broyden)= 0.36090E-01 rms(prec ) = 0.45917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2265 2.3596 1.0761 1.0761 0.8102 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18136.18576782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.47141833 PAW double counting = 19388.04464290 -19630.33675449 entropy T*S EENTRO = 0.01634434 eigenvalues EBANDS = -1817.57465435 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36304443 eV energy without entropy = -124.37938878 energy(sigma->0) = -124.36849255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.6096909E-03 (-0.2118238E-02) number of electron 166.0000014 magnetization augmentation part 53.5434745 magnetization Broyden mixing: rms(total) = 0.27523E-01 rms(broyden)= 0.27499E-01 rms(prec ) = 0.33666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 2.1776 2.1776 0.9142 0.9142 0.7039 0.7039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18140.65532189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.56065208 PAW double counting = 19388.37798545 -19630.91946542 entropy T*S EENTRO = 0.01245447 eigenvalues EBANDS = -1812.94168548 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36365413 eV energy without entropy = -124.37610860 energy(sigma->0) = -124.36780562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.4811198E-03 (-0.4622736E-03) number of electron 166.0000014 magnetization augmentation part 53.5477163 magnetization Broyden mixing: rms(total) = 0.13558E-01 rms(broyden)= 0.13554E-01 rms(prec ) = 0.18965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.4423 2.4423 0.8989 0.8989 0.7961 0.7961 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18144.18575730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.55751412 PAW double counting = 19371.82579742 -19614.68984043 entropy T*S EENTRO = 0.01305526 eigenvalues EBANDS = -1809.08663096 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36413525 eV energy without entropy = -124.37719051 energy(sigma->0) = -124.36848700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.6281323E-03 (-0.1487367E-03) number of electron 166.0000014 magnetization augmentation part 53.5494057 magnetization Broyden mixing: rms(total) = 0.68748E-02 rms(broyden)= 0.68663E-02 rms(prec ) = 0.11540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 2.4812 2.4812 1.2203 0.9932 0.9932 0.7838 0.7838 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18146.94798594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.55887147 PAW double counting = 19368.23264012 -19611.23050588 entropy T*S EENTRO = 0.01192653 eigenvalues EBANDS = -1806.19143632 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36476338 eV energy without entropy = -124.37668991 energy(sigma->0) = -124.36873889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.1074458E-02 (-0.6858702E-04) number of electron 166.0000014 magnetization augmentation part 53.5526486 magnetization Broyden mixing: rms(total) = 0.52177E-02 rms(broyden)= 0.52078E-02 rms(prec ) = 0.82796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.6434 2.1068 2.1068 0.9483 0.9423 0.9423 0.7587 0.7587 0.6301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18149.19193571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.56457113 PAW double counting = 19363.95937188 -19606.91860124 entropy T*S EENTRO = 0.01288635 eigenvalues EBANDS = -1803.99385689 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36583784 eV energy without entropy = -124.37872418 energy(sigma->0) = -124.37013329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.8505093E-03 (-0.5163244E-04) number of electron 166.0000014 magnetization augmentation part 53.5535244 magnetization Broyden mixing: rms(total) = 0.42486E-02 rms(broyden)= 0.42418E-02 rms(prec ) = 0.61268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 3.2412 2.2456 2.2456 0.9547 0.9547 0.9605 0.9605 0.7377 0.7377 0.5798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18150.92443068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.57438940 PAW double counting = 19362.89949944 -19605.81874185 entropy T*S EENTRO = 0.01241501 eigenvalues EBANDS = -1802.31154632 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36668834 eV energy without entropy = -124.37910335 energy(sigma->0) = -124.37082668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.5835900E-03 (-0.2551139E-04) number of electron 166.0000014 magnetization augmentation part 53.5521157 magnetization Broyden mixing: rms(total) = 0.21662E-02 rms(broyden)= 0.21640E-02 rms(prec ) = 0.29581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 3.6885 2.3907 2.1865 1.2719 1.0150 1.0150 0.8489 0.8489 0.7344 0.7344 0.5956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18152.60701109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.59078754 PAW double counting = 19360.45315790 -19603.33616289 entropy T*S EENTRO = 0.01247442 eigenvalues EBANDS = -1800.68224446 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36727193 eV energy without entropy = -124.37974636 energy(sigma->0) = -124.37143008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3007178E-03 (-0.7732191E-05) number of electron 166.0000014 magnetization augmentation part 53.5521803 magnetization Broyden mixing: rms(total) = 0.11387E-02 rms(broyden)= 0.11371E-02 rms(prec ) = 0.15299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 4.6943 2.5004 2.4495 1.4002 1.4002 0.9563 0.9563 0.8450 0.8450 0.7216 0.7216 0.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18153.34703314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.59472319 PAW double counting = 19360.55326973 -19603.42038953 entropy T*S EENTRO = 0.01251456 eigenvalues EBANDS = -1799.96238411 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36757265 eV energy without entropy = -124.38008722 energy(sigma->0) = -124.37174417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1304162E-03 (-0.2775670E-05) number of electron 166.0000014 magnetization augmentation part 53.5520813 magnetization Broyden mixing: rms(total) = 0.57235E-03 rms(broyden)= 0.57179E-03 rms(prec ) = 0.69783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 5.5435 2.7011 2.3421 1.9787 1.0525 1.0525 0.9504 0.9504 0.8571 0.8571 0.7237 0.7237 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18153.83856092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.59742676 PAW double counting = 19362.04015289 -19604.89487187 entropy T*S EENTRO = 0.01252373 eigenvalues EBANDS = -1799.48610031 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36770307 eV energy without entropy = -124.38022679 energy(sigma->0) = -124.37187764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2615689E-04 (-0.5904735E-06) number of electron 166.0000014 magnetization augmentation part 53.5521615 magnetization Broyden mixing: rms(total) = 0.29078E-03 rms(broyden)= 0.29060E-03 rms(prec ) = 0.34513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 5.8675 2.8534 2.4176 2.0802 1.2299 1.0859 1.0859 0.9645 0.9645 0.8669 0.8669 0.7243 0.7243 0.5994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18153.97416808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.59717419 PAW double counting = 19362.53429345 -19605.39039210 entropy T*S EENTRO = 0.01251701 eigenvalues EBANDS = -1799.34888034 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36772923 eV energy without entropy = -124.38024623 energy(sigma->0) = -124.37190156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5714286E-05 (-0.2829541E-06) number of electron 166.0000014 magnetization augmentation part 53.5521615 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 1999.87820946 -Hartree energ DENC = -18154.01212706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.59702079 PAW double counting = 19362.79704547 -19605.65402885 entropy T*S EENTRO = 0.01250380 eigenvalues EBANDS = -1799.30987574 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.36773494 eV energy without entropy = -124.38023874 energy(sigma->0) = -124.37190287 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0894 0.7215 0.5201 (the norm of the test charge is 1.0000) 1-105.3322 2-105.2612 3-104.9788 4-105.3748 5-105.7327 6-105.8036 7 -73.5822 8 -72.7564 9 -72.7726 10 -72.7626 11 -72.6932 12 -73.7688 13 -73.9714 14 -73.4343 15 -73.0822 16 -73.9434 17 -74.5107 18 -73.3932 19 -74.0959 20 -36.5055 21 -38.5376 22 -37.0077 23 -36.7408 E-fermi : 0.9321 XC(G=0): -7.6409 alpha+bet : -7.8883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.8646 2.00000 2 -20.7150 2.00000 3 -20.6150 2.00000 4 -20.5171 2.00000 5 -20.5013 2.00000 6 -20.3845 2.00000 7 -20.3055 2.00000 8 -20.2673 2.00000 9 -20.1990 2.00000 10 -20.1554 2.00000 11 -20.1407 2.00000 12 -20.1186 2.00000 13 -20.0646 2.00000 14 -20.0303 2.00000 15 -20.0241 2.00000 16 -19.9437 2.00000 17 -19.9016 2.00000 18 -19.8041 2.00000 19 -19.7954 2.00000 20 -19.7746 2.00000 21 -19.7722 2.00000 22 -19.6999 2.00000 23 -19.6672 2.00000 24 -19.6238 2.00000 25 -19.5765 2.00000 26 -19.5499 2.00000 27 -19.5197 2.00000 28 -19.3758 2.00000 29 -19.3217 2.00000 30 -19.3093 2.00000 31 -18.5811 2.00000 32 -17.5091 2.00000 33 -17.4124 2.00000 34 -17.1819 2.00000 35 -16.2786 2.00000 36 -16.0679 2.00000 37 -15.7857 2.00000 38 -15.5379 2.00000 39 -15.2575 2.00000 40 -15.1338 2.00000 41 -14.9640 2.00000 42 -14.8891 2.00000 43 -14.3039 2.00000 44 -7.7191 2.00000 45 -7.3574 2.00000 46 -6.8541 2.00000 47 -6.3363 2.00000 48 -5.4399 2.00000 49 -4.8795 2.00000 50 -4.7199 2.00000 51 -3.4617 2.00000 52 -3.3381 2.00000 53 -3.2351 2.00000 54 -3.1573 2.00000 55 -2.9827 2.00000 56 -2.9117 2.00000 57 -2.8422 2.00000 58 -2.5876 2.00000 59 -2.4568 2.00000 60 -2.4179 2.00000 61 -2.2785 2.00000 62 -2.1114 2.00000 63 -2.0921 2.00000 64 -1.8460 2.00000 65 -1.8380 2.00000 66 -1.5529 2.00000 67 -1.4234 2.00000 68 -1.1967 2.00000 69 -1.1298 2.00000 70 -1.0129 2.00000 71 -0.9823 2.00000 72 -0.5175 2.00000 73 -0.4543 2.00000 74 -0.4265 2.00000 75 -0.1596 2.00000 76 -0.0948 2.00000 77 -0.0300 2.00000 78 0.0303 2.00000 79 0.0604 2.00000 80 0.3040 2.00008 81 0.4268 2.00205 82 0.5571 2.02343 83 0.5751 2.03002 84 1.0613 0.12106 85 1.5802 -0.00005 86 2.8853 -0.00000 87 3.3324 -0.00000 88 4.8986 -0.00000 89 5.3610 -0.00000 90 5.5825 -0.00000 91 5.7570 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----------------------------------------------------------------------------------------------- -.285E+01 0.637E+01 -.184E+02 0.346E-13 0.275E-13 -.446E-12 0.290E+01 -.640E+01 0.184E+02 0.178E-03 0.521E-03 0.113E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.90696 2.98656 6.80333 -0.018169 0.248778 -0.340451 3.02898 3.09329 9.87354 -0.085942 -0.023172 0.050365 0.60813 0.68595 8.31741 -0.092512 -0.042414 0.065657 3.95676 4.15900 0.66236 0.128750 0.108562 -0.329647 1.55496 1.76331 17.70838 -0.039640 -0.025099 0.311827 1.42649 1.60493 2.53279 -0.192150 -0.220086 -0.499920 3.96296 3.99854 8.29688 -0.260426 -0.219569 -0.038867 1.65310 4.50100 6.58659 -0.189087 -0.114830 0.151421 1.64199 4.46883 10.05089 -0.048541 -0.071593 0.162237 4.39608 1.70827 10.07042 -0.016765 -0.121779 0.166895 4.37672 1.68509 6.65236 0.164434 -0.208638 -0.016544 2.02245 2.08302 8.38558 0.139168 0.243998 -0.107778 2.43247 0.74911 0.86500 -0.076131 0.063823 0.232602 0.17963 0.38073 17.36522 0.048137 0.042755 -0.042564 0.00760 0.21082 2.43121 0.140506 0.146168 0.218176 0.53426 2.62226 0.87345 0.056417 -0.066884 0.255024 2.84665 3.10348 2.27112 -0.045189 -0.022320 0.270753 2.93108 3.14099 17.42219 -0.045245 -0.041923 -0.064750 1.64734 1.87961 4.53290 -0.602814 -0.862441 0.508441 4.08500 3.47238 4.80628 0.318183 0.184886 -0.112994 3.30311 3.41491 3.07943 0.049423 0.073478 -0.113470 1.12662 1.21325 5.12912 0.678407 0.875969 -0.905401 3.38831 3.27435 4.58060 -0.010814 0.052330 0.178986 ----------------------------------------------------------------------------------- total drift: 0.049610 -0.025873 -0.015465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -124.3677349399 eV energy without entropy= -124.3802387427 energy(sigma->0) = -124.37190287 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 17.1 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.865 0.864 10.127 11.856 2 0.895 0.883 10.108 11.886 3 0.779 0.804 10.148 11.730 4 0.779 0.824 10.160 11.763 5 0.881 0.891 10.113 11.886 6 0.820 0.835 10.138 11.793 7 1.258 2.876 0.004 4.138 8 1.272 2.768 0.003 4.043 9 1.278 2.752 0.003 4.033 10 1.278 2.752 0.003 4.034 11 1.270 2.783 0.003 4.056 12 1.259 2.882 0.004 4.144 13 1.260 2.861 0.003 4.124 14 1.278 2.756 0.003 4.037 15 1.268 2.797 0.003 4.068 16 1.260 2.859 0.003 4.122 17 1.252 2.909 0.008 4.168 18 1.276 2.761 0.003 4.040 19 1.257 2.842 0.007 4.106 20 0.152 0.001 0.000 0.154 21 0.152 0.006 0.000 0.158 22 0.132 0.005 0.000 0.137 23 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 22.08 41.71 60.85 124.64 total amount of memory used by VASP MPI-rank0 87189. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3238. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 76.553 User time (sec): 61.736 System time (sec): 14.817 Elapsed time (sec): 76.548 Maximum memory used (kb): 555980. Average memory used (kb): N/A Minor page faults: 196287 Major page faults: 0 Voluntary context switches: 991