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 2024.09.30 06:09:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 200 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 = 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (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 0.465 0.256 0.488- 6 1.64 5 1.64 2 0.549 0.503 0.420- 6 1.62 8 1.64 3 0.291 0.349 0.676- 5 1.64 7 1.65 4 0.270 0.585 0.560- 18 0.96 7 1.66 5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.593 0.349 0.445- 11 1.49 12 1.49 2 1.62 1 1.64 7 0.249 0.506 0.705- 14 1.49 13 1.50 3 1.65 4 1.66 8 0.570 0.664 0.400- 15 1.48 16 1.49 17 1.50 2 1.64 9 0.342 0.104 0.649- 5 1.49 10 0.217 0.217 0.469- 5 1.49 11 0.648 0.291 0.319- 6 1.49 12 0.696 0.345 0.553- 6 1.49 13 0.106 0.516 0.750- 7 1.50 14 0.343 0.557 0.808- 7 1.49 15 0.441 0.732 0.425- 8 1.48 16 0.612 0.691 0.260- 8 1.49 17 0.676 0.714 0.493- 8 1.50 18 0.218 0.665 0.543- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465333520 0.256178710 0.487900010 0.548762640 0.502762340 0.419705200 0.290580980 0.348964520 0.676344750 0.269766780 0.585242660 0.560170550 0.325502510 0.229274520 0.569766670 0.593434920 0.348632770 0.444781040 0.248923570 0.505670540 0.704541750 0.569862300 0.664370070 0.399592060 0.341970250 0.104145170 0.648930680 0.216646560 0.216810940 0.468883130 0.647672710 0.291199050 0.318798360 0.696108600 0.344567100 0.552982410 0.105838220 0.515661070 0.749911830 0.343204870 0.557228800 0.808144490 0.440692350 0.732087200 0.425025500 0.612198660 0.691495740 0.259809610 0.675724150 0.713561150 0.493000860 0.217862420 0.664665510 0.542769250 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; 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= -0.229E-26a.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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46533352 0.25617871 0.48790001 0.54876264 0.50276234 0.41970520 0.29058098 0.34896452 0.67634475 0.26976678 0.58524266 0.56017055 0.32550251 0.22927452 0.56976667 0.59343492 0.34863277 0.44478104 0.24892357 0.50567054 0.70454175 0.56986230 0.66437007 0.39959206 0.34197025 0.10414517 0.64893068 0.21664656 0.21681094 0.46888313 0.64767271 0.29119905 0.31879836 0.69610860 0.34456710 0.55298241 0.10583822 0.51566107 0.74991183 0.34320487 0.55722880 0.80814449 0.44069235 0.73208720 0.42502550 0.61219866 0.69149574 0.25980961 0.67572415 0.71356115 0.49300086 0.21786242 0.66466551 0.54276925 position of ions in cartesian coordinates (Angst): 4.65333520 2.56178710 4.87900010 5.48762640 5.02762340 4.19705200 2.90580980 3.48964520 6.76344750 2.69766780 5.85242660 5.60170550 3.25502510 2.29274520 5.69766670 5.93434920 3.48632770 4.44781040 2.48923570 5.05670540 7.04541750 5.69862300 6.64370070 3.99592060 3.41970250 1.04145170 6.48930680 2.16646560 2.16810940 4.68883130 6.47672710 2.91199050 3.18798360 6.96108600 3.44567100 5.52982410 1.05838220 5.15661070 7.49911830 3.43204870 5.57228800 8.08144490 4.40692350 7.32087200 4.25025500 6.12198660 6.91495740 2.59809610 6.75724150 7.13561150 4.93000860 2.17862420 6.64665510 5.42769250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3651462E+03 (-0.1432568E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2706.94541595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84784562 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00358261 eigenvalues EBANDS = -273.62587879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.14615020 eV energy without entropy = 365.14973282 energy(sigma->0) = 365.14734441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3641894E+03 (-0.3525441E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2706.94541595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84784562 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00526401 eigenvalues EBANDS = -637.82417429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.95670133 eV energy without entropy = 0.95143731 energy(sigma->0) = 0.95494666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9691321E+02 (-0.9661356E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2706.94541595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84784562 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02513766 eigenvalues EBANDS = -734.75725564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.95650638 eV energy without entropy = -95.98164403 energy(sigma->0) = -95.96488560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4329555E+01 (-0.4320502E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2706.94541595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84784562 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02796679 eigenvalues EBANDS = -739.08963941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28606102 eV energy without entropy = -100.31402781 energy(sigma->0) = -100.29538328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8421447E-01 (-0.8418743E-01) number of electron 50.0000078 magnetization augmentation part 2.6839577 magnetization Broyden mixing: rms(total) = 0.22305E+01 rms(broyden)= 0.22294E+01 rms(prec ) = 0.27448E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2706.94541595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84784562 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02789339 eigenvalues EBANDS = -739.17378048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37027549 eV energy without entropy = -100.39816888 energy(sigma->0) = -100.37957329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8706249E+01 (-0.3119110E+01) number of electron 50.0000066 magnetization augmentation part 2.1184441 magnetization Broyden mixing: rms(total) = 0.11658E+01 rms(broyden)= 0.11654E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 1.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2811.23326905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60372232 PAW double counting = 3110.81105673 -3049.24285839 entropy T*S EENTRO = 0.02557410 eigenvalues EBANDS = -631.41176779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66402694 eV energy without entropy = -91.68960104 energy(sigma->0) = -91.67255164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8574966E+00 (-0.1782153E+00) number of electron 50.0000063 magnetization augmentation part 2.0358392 magnetization Broyden mixing: rms(total) = 0.48302E+00 rms(broyden)= 0.48294E+00 rms(prec ) = 0.59422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.1234 1.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2838.01707895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70430091 PAW double counting = 4727.85920423 -4666.40849335 entropy T*S EENTRO = 0.02615791 eigenvalues EBANDS = -605.75413627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80653038 eV energy without entropy = -90.83268829 energy(sigma->0) = -90.81524968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4138823E+00 (-0.5501461E-01) number of electron 50.0000064 magnetization augmentation part 2.0552584 magnetization Broyden mixing: rms(total) = 0.17120E+00 rms(broyden)= 0.17118E+00 rms(prec ) = 0.23707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.1720 1.0851 1.0851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2854.30676066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99658967 PAW double counting = 5457.39376838 -5395.95781129 entropy T*S EENTRO = 0.02463224 eigenvalues EBANDS = -590.32658159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39264812 eV energy without entropy = -90.41728035 energy(sigma->0) = -90.40085886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9331887E-01 (-0.1542961E-01) number of electron 50.0000065 magnetization augmentation part 2.0619943 magnetization Broyden mixing: rms(total) = 0.49930E-01 rms(broyden)= 0.49899E-01 rms(prec ) = 0.99016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.2606 1.1589 1.1589 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2869.86482611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97434252 PAW double counting = 5773.98532915 -5712.60128075 entropy T*S EENTRO = 0.02594875 eigenvalues EBANDS = -575.60235794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29932924 eV energy without entropy = -90.32527800 energy(sigma->0) = -90.30797883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1024622E-01 (-0.3658316E-02) number of electron 50.0000064 magnetization augmentation part 2.0526210 magnetization Broyden mixing: rms(total) = 0.33340E-01 rms(broyden)= 0.33328E-01 rms(prec ) = 0.66906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 2.1083 1.9291 1.0699 1.0699 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2876.49180585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26136840 PAW double counting = 5802.80848076 -5741.44027528 entropy T*S EENTRO = 0.02542347 eigenvalues EBANDS = -569.23578966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28908302 eV energy without entropy = -90.31450649 energy(sigma->0) = -90.29755751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2099424E-02 (-0.6084541E-03) number of electron 50.0000064 magnetization augmentation part 2.0512592 magnetization Broyden mixing: rms(total) = 0.16515E-01 rms(broyden)= 0.16501E-01 rms(prec ) = 0.42594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.4252 2.4252 0.9148 0.9148 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2880.24497253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34186694 PAW double counting = 5769.48415635 -5708.09046331 entropy T*S EENTRO = 0.02475400 eigenvalues EBANDS = -565.59003904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29118244 eV energy without entropy = -90.31593644 energy(sigma->0) = -90.29943378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2997406E-02 (-0.2915586E-03) number of electron 50.0000064 magnetization augmentation part 2.0522336 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.26662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 2.5446 2.5446 1.1697 1.1697 1.0024 0.8271 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2883.50030231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42273013 PAW double counting = 5748.51146627 -5687.09992603 entropy T*S EENTRO = 0.02566642 eigenvalues EBANDS = -562.43732946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29417985 eV energy without entropy = -90.31984627 energy(sigma->0) = -90.30273532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3421987E-02 (-0.1413823E-03) number of electron 50.0000064 magnetization augmentation part 2.0535719 magnetization Broyden mixing: rms(total) = 0.95103E-02 rms(broyden)= 0.95036E-02 rms(prec ) = 0.18745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5945 3.4722 2.4187 1.9744 1.1490 1.1490 0.9973 0.7975 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2884.77459881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43036478 PAW double counting = 5734.61101762 -5673.18836373 entropy T*S EENTRO = 0.02507919 eigenvalues EBANDS = -561.18461603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29760184 eV energy without entropy = -90.32268103 energy(sigma->0) = -90.30596157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.4247503E-02 (-0.1904635E-03) number of electron 50.0000064 magnetization augmentation part 2.0524451 magnetization Broyden mixing: rms(total) = 0.47379E-02 rms(broyden)= 0.47335E-02 rms(prec ) = 0.90677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6013 4.1582 2.5156 2.0756 1.1311 1.1311 0.9478 0.9478 0.7524 0.7524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2886.65572764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46552337 PAW double counting = 5738.34647608 -5676.92389290 entropy T*S EENTRO = 0.02530519 eigenvalues EBANDS = -559.34304858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30184934 eV energy without entropy = -90.32715453 energy(sigma->0) = -90.31028440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1319212E-02 (-0.2435634E-04) number of electron 50.0000064 magnetization augmentation part 2.0521993 magnetization Broyden mixing: rms(total) = 0.37881E-02 rms(broyden)= 0.37875E-02 rms(prec ) = 0.70653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 4.6896 2.5115 2.5115 1.2278 1.2278 1.2021 1.2021 0.9649 0.7795 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2886.78649080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45941846 PAW double counting = 5735.90960090 -5674.48587316 entropy T*S EENTRO = 0.02528082 eigenvalues EBANDS = -559.20861991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30316855 eV energy without entropy = -90.32844937 energy(sigma->0) = -90.31159549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 745 total energy-change (2. order) :-0.2793200E-02 (-0.9374620E-04) number of electron 50.0000064 magnetization augmentation part 2.0524816 magnetization Broyden mixing: rms(total) = 0.43704E-02 rms(broyden)= 0.43674E-02 rms(prec ) = 0.61251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 5.3942 2.6847 2.1868 1.5459 1.0851 1.0851 0.9857 0.9857 0.9549 0.7822 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.04075155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45652727 PAW double counting = 5736.39428836 -5674.97062336 entropy T*S EENTRO = 0.02529326 eigenvalues EBANDS = -558.95421087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30596175 eV energy without entropy = -90.33125501 energy(sigma->0) = -90.31439284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3886295E-03 (-0.1252208E-04) number of electron 50.0000064 magnetization augmentation part 2.0524660 magnetization Broyden mixing: rms(total) = 0.29986E-02 rms(broyden)= 0.29985E-02 rms(prec ) = 0.42590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7238 5.7910 2.9337 2.3496 1.8475 0.9767 0.9767 1.1551 1.1551 1.0296 0.9270 0.7717 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2886.99744696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45148828 PAW double counting = 5734.90407705 -5673.48033414 entropy T*S EENTRO = 0.02526699 eigenvalues EBANDS = -558.99291674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30635038 eV energy without entropy = -90.33161738 energy(sigma->0) = -90.31477271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.6788953E-03 (-0.2210467E-04) number of electron 50.0000064 magnetization augmentation part 2.0523669 magnetization Broyden mixing: rms(total) = 0.11293E-02 rms(broyden)= 0.11257E-02 rms(prec ) = 0.18083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8036 6.4746 3.1589 2.5033 1.7814 1.7814 1.0102 1.0102 1.1514 1.1514 0.9346 0.9346 0.7775 0.7775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.03960090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45106879 PAW double counting = 5736.87936498 -5675.45583790 entropy T*S EENTRO = 0.02527557 eigenvalues EBANDS = -558.95081496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30702928 eV energy without entropy = -90.33230485 energy(sigma->0) = -90.31545447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.4304840E-03 (-0.6958515E-05) number of electron 50.0000064 magnetization augmentation part 2.0523057 magnetization Broyden mixing: rms(total) = 0.11208E-02 rms(broyden)= 0.11202E-02 rms(prec ) = 0.14785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 7.0268 3.6325 2.5082 2.2423 0.9927 0.9927 1.3611 1.1497 1.1497 0.7792 0.7792 1.0805 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.01834693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44998976 PAW double counting = 5736.69658521 -5675.27296575 entropy T*S EENTRO = 0.02525960 eigenvalues EBANDS = -558.97149679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30745976 eV energy without entropy = -90.33271936 energy(sigma->0) = -90.31587963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9429190E-04 (-0.7914807E-06) number of electron 50.0000064 magnetization augmentation part 2.0523779 magnetization Broyden mixing: rms(total) = 0.71700E-03 rms(broyden)= 0.71695E-03 rms(prec ) = 0.95511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 7.3588 3.9744 2.4548 2.4548 1.5210 1.5210 1.0394 1.0394 1.1472 1.1472 0.7778 0.7778 0.9915 0.9428 0.9428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.00375298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44883697 PAW double counting = 5736.15174305 -5674.72790373 entropy T*S EENTRO = 0.02526663 eigenvalues EBANDS = -558.98525913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30755405 eV energy without entropy = -90.33282068 energy(sigma->0) = -90.31597626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.8773036E-04 (-0.2931053E-05) number of electron 50.0000064 magnetization augmentation part 2.0523849 magnetization Broyden mixing: rms(total) = 0.56972E-03 rms(broyden)= 0.56892E-03 rms(prec ) = 0.74205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8827 7.5637 4.4761 2.7279 2.4854 1.8611 1.0575 1.0575 1.1735 1.1735 1.0086 1.0086 1.1089 0.9745 0.8905 0.7781 0.7781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2886.99948107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44869862 PAW double counting = 5735.85703801 -5674.43319664 entropy T*S EENTRO = 0.02527102 eigenvalues EBANDS = -558.98948686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30764178 eV energy without entropy = -90.33291281 energy(sigma->0) = -90.31606546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2940776E-04 (-0.3909307E-06) number of electron 50.0000064 magnetization augmentation part 2.0523526 magnetization Broyden mixing: rms(total) = 0.28717E-03 rms(broyden)= 0.28713E-03 rms(prec ) = 0.36720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 7.7200 4.5918 2.7377 2.4770 2.0041 1.0807 1.0807 1.0155 1.0155 1.2980 1.1313 1.1313 0.7776 0.7776 0.9615 0.9615 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.00378302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44919762 PAW double counting = 5736.03080790 -5674.60704729 entropy T*S EENTRO = 0.02526645 eigenvalues EBANDS = -558.98562800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30767119 eV energy without entropy = -90.33293765 energy(sigma->0) = -90.31609334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8305691E-05 (-0.3215929E-06) number of electron 50.0000064 magnetization augmentation part 2.0523526 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 913.14836394 -Hartree energ DENC = -2887.00372571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44925131 PAW double counting = 5735.99429009 -5674.57053067 entropy T*S EENTRO = 0.02526643 eigenvalues EBANDS = -558.98574609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30767950 eV energy without entropy = -90.33294593 energy(sigma->0) = -90.31610164 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6452 2 -79.6166 3 -79.5727 4 -79.5098 5 -93.0703 6 -93.0368 7 -92.9680 8 -92.6221 9 -39.5977 10 -39.5811 11 -39.5679 12 -39.5798 13 -39.4979 14 -39.4171 15 -39.5917 16 -39.5916 17 -39.6165 18 -43.9846 E-fermi : -5.6806 XC(G=0): -2.6625 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1512 2.00000 2 -23.9266 2.00000 3 -23.5880 2.00000 4 -23.2698 2.00000 5 -14.0897 2.00000 6 -13.3968 2.00000 7 -12.4980 2.00000 8 -11.4520 2.00000 9 -10.4195 2.00000 10 -9.8445 2.00000 11 -9.3299 2.00000 12 -9.2934 2.00000 13 -8.7878 2.00000 14 -8.6875 2.00000 15 -8.3783 2.00000 16 -8.0598 2.00000 17 -7.8272 2.00000 18 -7.2631 2.00000 19 -7.1720 2.00000 20 -7.0956 2.00000 21 -6.6853 2.00000 22 -6.3807 2.00001 23 -6.1754 2.00260 24 -5.8801 2.04973 25 -5.8284 1.94546 26 -0.0712 0.00000 27 0.2009 0.00000 28 0.4822 0.00000 29 0.6517 0.00000 30 0.9693 0.00000 31 1.1601 0.00000 32 1.4093 0.00000 33 1.5082 0.00000 34 1.6090 0.00000 35 1.8135 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1518 2.00000 2 -23.9269 2.00000 3 -23.5885 2.00000 4 -23.2704 2.00000 5 -14.0899 2.00000 6 -13.3970 2.00000 7 -12.4984 2.00000 8 -11.4529 2.00000 9 -10.4181 2.00000 10 -9.8455 2.00000 11 -9.3316 2.00000 12 -9.2950 2.00000 13 -8.7876 2.00000 14 -8.6861 2.00000 15 -8.3788 2.00000 16 -8.0611 2.00000 17 -7.8279 2.00000 18 -7.2628 2.00000 19 -7.1721 2.00000 20 -7.0976 2.00000 21 -6.6865 2.00000 22 -6.3829 2.00001 23 -6.1765 2.00254 24 -5.8769 2.04615 25 -5.8339 1.96181 26 0.1248 0.00000 27 0.2502 0.00000 28 0.4798 0.00000 29 0.5663 0.00000 30 0.9042 0.00000 31 1.0098 0.00000 32 1.3463 0.00000 33 1.4359 0.00000 34 1.6416 0.00000 35 1.6994 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1516 2.00000 2 -23.9270 2.00000 3 -23.5885 2.00000 4 -23.2705 2.00000 5 -14.0895 2.00000 6 -13.3971 2.00000 7 -12.4997 2.00000 8 -11.4528 2.00000 9 -10.4148 2.00000 10 -9.8472 2.00000 11 -9.3364 2.00000 12 -9.2934 2.00000 13 -8.7872 2.00000 14 -8.6817 2.00000 15 -8.3805 2.00000 16 -8.0616 2.00000 17 -7.8321 2.00000 18 -7.2587 2.00000 19 -7.1754 2.00000 20 -7.0970 2.00000 21 -6.6858 2.00000 22 -6.3774 2.00001 23 -6.1798 2.00236 24 -5.8812 2.05081 25 -5.8255 1.93603 26 0.0039 0.00000 27 0.2654 0.00000 28 0.4813 0.00000 29 0.6963 0.00000 30 0.8805 0.00000 31 1.0385 0.00000 32 1.1318 0.00000 33 1.5785 0.00000 34 1.7296 0.00000 35 1.7613 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1518 2.00000 2 -23.9269 2.00000 3 -23.5884 2.00000 4 -23.2704 2.00000 5 -14.0900 2.00000 6 -13.3970 2.00000 7 -12.4984 2.00000 8 -11.4527 2.00000 9 -10.4195 2.00000 10 -9.8451 2.00000 11 -9.3301 2.00000 12 -9.2943 2.00000 13 -8.7879 2.00000 14 -8.6878 2.00000 15 -8.3787 2.00000 16 -8.0613 2.00000 17 -7.8276 2.00000 18 -7.2634 2.00000 19 -7.1723 2.00000 20 -7.0969 2.00000 21 -6.6862 2.00000 22 -6.3811 2.00001 23 -6.1764 2.00254 24 -5.8803 2.04988 25 -5.8299 1.95008 26 -0.0184 0.00000 27 0.2277 0.00000 28 0.5498 0.00000 29 0.6945 0.00000 30 0.7199 0.00000 31 1.2455 0.00000 32 1.3517 0.00000 33 1.4411 0.00000 34 1.5993 0.00000 35 1.6638 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1517 2.00000 2 -23.9269 2.00000 3 -23.5885 2.00000 4 -23.2705 2.00000 5 -14.0895 2.00000 6 -13.3971 2.00000 7 -12.4996 2.00000 8 -11.4529 2.00000 9 -10.4130 2.00000 10 -9.8477 2.00000 11 -9.3373 2.00000 12 -9.2948 2.00000 13 -8.7866 2.00000 14 -8.6797 2.00000 15 -8.3805 2.00000 16 -8.0623 2.00000 17 -7.8323 2.00000 18 -7.2578 2.00000 19 -7.1749 2.00000 20 -7.0984 2.00000 21 -6.6861 2.00000 22 -6.3790 2.00001 23 -6.1801 2.00235 24 -5.8772 2.04654 25 -5.8298 1.94967 26 0.1897 0.00000 27 0.3223 0.00000 28 0.5265 0.00000 29 0.5706 0.00000 30 0.8310 0.00000 31 1.0272 0.00000 32 1.1971 0.00000 33 1.3790 0.00000 34 1.4315 0.00000 35 1.7194 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1516 2.00000 2 -23.9270 2.00000 3 -23.5884 2.00000 4 -23.2704 2.00000 5 -14.0895 2.00000 6 -13.3970 2.00000 7 -12.4998 2.00000 8 -11.4527 2.00000 9 -10.4145 2.00000 10 -9.8475 2.00000 11 -9.3361 2.00000 12 -9.2939 2.00000 13 -8.7869 2.00000 14 -8.6814 2.00000 15 -8.3803 2.00000 16 -8.0625 2.00000 17 -7.8319 2.00000 18 -7.2585 2.00000 19 -7.1747 2.00000 20 -7.0973 2.00000 21 -6.6855 2.00000 22 -6.3770 2.00001 23 -6.1802 2.00234 24 -5.8810 2.05062 25 -5.8262 1.93844 26 0.0230 0.00000 27 0.3197 0.00000 28 0.5095 0.00000 29 0.6997 0.00000 30 0.8539 0.00000 31 0.9850 0.00000 32 1.2970 0.00000 33 1.4378 0.00000 34 1.5326 0.00000 35 1.6316 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1519 2.00000 2 -23.9269 2.00000 3 -23.5882 2.00000 4 -23.2704 2.00000 5 -14.0900 2.00000 6 -13.3970 2.00000 7 -12.4985 2.00000 8 -11.4529 2.00000 9 -10.4177 2.00000 10 -9.8457 2.00000 11 -9.3313 2.00000 12 -9.2956 2.00000 13 -8.7873 2.00000 14 -8.6857 2.00000 15 -8.3787 2.00000 16 -8.0620 2.00000 17 -7.8278 2.00000 18 -7.2622 2.00000 19 -7.1719 2.00000 20 -7.0982 2.00000 21 -6.6864 2.00000 22 -6.3825 2.00001 23 -6.1766 2.00253 24 -5.8763 2.04541 25 -5.8345 1.96368 26 0.1180 0.00000 27 0.2825 0.00000 28 0.5540 0.00000 29 0.6770 0.00000 30 0.9415 0.00000 31 0.9595 0.00000 32 1.2283 0.00000 33 1.3586 0.00000 34 1.5134 0.00000 35 1.6417 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1512 2.00000 2 -23.9266 2.00000 3 -23.5880 2.00000 4 -23.2701 2.00000 5 -14.0894 2.00000 6 -13.3968 2.00000 7 -12.4995 2.00000 8 -11.4526 2.00000 9 -10.4125 2.00000 10 -9.8477 2.00000 11 -9.3368 2.00000 12 -9.2949 2.00000 13 -8.7859 2.00000 14 -8.6792 2.00000 15 -8.3799 2.00000 16 -8.0628 2.00000 17 -7.8318 2.00000 18 -7.2568 2.00000 19 -7.1737 2.00000 20 -7.0982 2.00000 21 -6.6854 2.00000 22 -6.3780 2.00001 23 -6.1799 2.00235 24 -5.8764 2.04563 25 -5.8300 1.95038 26 0.1720 0.00000 27 0.3649 0.00000 28 0.5800 0.00000 29 0.5975 0.00000 30 0.8854 0.00000 31 1.0676 0.00000 32 1.1640 0.00000 33 1.3361 0.00000 34 1.4960 0.00000 35 1.6303 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.675 -16.755 -0.032 -0.019 0.005 0.041 0.024 -0.006 -16.755 20.559 0.041 0.024 -0.006 -0.052 -0.030 0.008 -0.032 0.041 -10.244 0.020 -0.053 12.653 -0.027 0.071 -0.019 0.024 0.020 -10.238 0.058 -0.027 12.645 -0.078 0.005 -0.006 -0.053 0.058 -10.332 0.071 -0.078 12.771 0.041 -0.052 12.653 -0.027 0.071 -15.548 0.036 -0.095 0.024 -0.030 -0.027 12.645 -0.078 0.036 -15.537 0.104 -0.006 0.008 0.071 -0.078 12.771 -0.095 0.104 -15.706 total augmentation occupancy for first ion, spin component: 1 3.019 0.578 0.112 0.063 -0.016 0.045 0.026 -0.007 0.578 0.139 0.104 0.061 -0.015 0.020 0.012 -0.003 0.112 0.104 2.283 -0.044 0.107 0.289 -0.028 0.073 0.063 0.061 -0.044 2.280 -0.116 -0.028 0.281 -0.080 -0.016 -0.015 0.107 -0.116 2.465 0.073 -0.080 0.410 0.045 0.020 0.289 -0.028 0.073 0.041 -0.008 0.021 0.026 0.012 -0.028 0.281 -0.080 -0.008 0.040 -0.022 -0.007 -0.003 0.073 -0.080 0.410 0.021 -0.022 0.077 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 208.24498 1028.29357 -323.39228 -40.23091 -149.95209 -592.38534 Hartree 955.21520 1426.22860 505.56183 -18.05187 -94.31856 -430.75194 E(xc) -204.35055 -203.40414 -204.50244 -0.10860 -0.17306 -0.34393 Local -1751.46644 -2997.62592 -776.20272 48.11984 236.39626 1012.09410 n-local 15.90233 15.64024 16.35728 -0.58398 -0.06500 0.58308 augment 7.88056 6.13419 8.06352 0.72198 0.39190 0.32397 Kinetic 757.82101 714.61374 763.46784 9.94829 7.47214 10.28705 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2198619 -2.5866701 -3.1139044 -0.1852549 -0.2484164 -0.1930012 in kB -5.1587898 -4.1443042 -4.9890271 -0.2968111 -0.3980071 -0.3092221 external PRESSURE = -4.7640403 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.463E+02 0.164E+03 0.639E+02 0.483E+02 -.177E+03 -.717E+02 -.197E+01 0.132E+02 0.782E+01 0.221E-03 -.102E-02 -.270E-03 -.517E+02 -.596E+02 0.797E+02 0.380E+02 0.589E+02 -.809E+02 0.137E+02 0.702E+00 0.112E+01 0.380E-03 -.206E-03 0.686E-04 0.674E+02 0.825E+02 -.163E+03 -.658E+02 -.896E+02 0.178E+03 -.164E+01 0.713E+01 -.155E+02 -.820E-04 -.320E-03 0.176E-03 0.610E+02 -.120E+03 0.690E+02 -.349E+02 0.101E+03 -.894E+02 -.261E+02 0.181E+02 0.207E+02 0.288E-03 -.375E-03 0.387E-03 0.876E+02 0.152E+03 0.437E+01 -.900E+02 -.155E+03 -.483E+01 0.237E+01 0.286E+01 0.463E+00 0.136E-03 -.281E-03 -.260E-04 -.158E+03 0.683E+02 0.387E+02 0.162E+03 -.691E+02 -.393E+02 -.377E+01 0.601E+00 0.582E+00 0.220E-03 -.825E-03 0.718E-04 0.768E+02 -.714E+02 -.153E+03 -.777E+02 0.737E+02 0.155E+03 0.850E+00 -.234E+01 -.218E+01 0.431E-04 -.669E-04 -.144E-03 -.518E+02 -.145E+03 0.458E+02 0.520E+02 0.148E+03 -.466E+02 -.221E+00 -.354E+01 0.801E+00 0.766E-05 0.641E-03 -.624E-04 0.277E+01 0.446E+02 -.246E+02 -.242E+01 -.472E+02 0.263E+02 -.358E+00 0.265E+01 -.169E+01 0.495E-05 -.912E-04 -.305E-05 0.402E+02 0.203E+02 0.307E+02 -.425E+02 -.205E+02 -.329E+02 0.230E+01 0.254E+00 0.215E+01 -.495E-05 -.664E-04 -.198E-04 -.283E+02 0.226E+02 0.410E+02 0.295E+02 -.238E+02 -.437E+02 -.115E+01 0.123E+01 0.269E+01 0.372E-04 -.147E-03 -.704E-05 -.432E+02 0.882E+01 -.275E+02 0.453E+02 -.891E+01 0.298E+02 -.216E+01 0.886E-01 -.226E+01 0.502E-04 -.753E-04 -.196E-05 0.439E+02 -.846E+01 -.257E+02 -.466E+02 0.860E+01 0.266E+02 0.292E+01 -.193E+00 -.926E+00 -.644E-04 -.383E-04 0.376E-04 -.175E+02 -.218E+02 -.440E+02 0.194E+02 0.228E+02 0.462E+02 -.200E+01 -.108E+01 -.218E+01 0.348E-04 0.393E-04 0.387E-04 0.179E+02 -.353E+02 0.753E+01 -.208E+02 0.368E+02 -.694E+01 0.280E+01 -.139E+01 -.566E+00 0.968E-05 0.139E-03 0.104E-04 -.156E+02 -.190E+02 0.394E+02 0.166E+02 0.196E+02 -.425E+02 -.878E+00 -.576E+00 0.295E+01 0.840E-05 0.110E-03 -.364E-04 -.319E+02 -.252E+02 -.178E+02 0.341E+02 0.262E+02 0.198E+02 -.217E+01 -.101E+01 -.192E+01 -.437E-04 0.630E-04 -.132E-04 0.595E+02 -.880E+02 0.221E+02 -.641E+02 0.952E+02 -.239E+02 0.443E+01 -.698E+01 0.176E+01 0.155E-03 -.125E-03 0.883E-04 ----------------------------------------------------------------------------------------------- 0.130E+02 -.298E+02 -.138E+02 -.284E-13 0.000E+00 0.711E-14 -.130E+02 0.298E+02 0.138E+02 0.140E-02 -.265E-02 0.295E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65334 2.56179 4.87900 -0.040365 0.038318 0.091542 5.48763 5.02762 4.19705 -0.019706 0.041608 -0.039068 2.90581 3.48965 6.76345 -0.048664 0.064951 0.032866 2.69767 5.85243 5.60171 0.003950 -0.222203 0.247347 3.25503 2.29275 5.69767 0.036877 0.050767 0.006831 5.93435 3.48633 4.44781 0.105005 -0.217380 0.010054 2.48924 5.05671 7.04542 0.003660 -0.047175 -0.132106 5.69862 6.64370 3.99592 0.021501 -0.005334 0.028947 3.41970 1.04145 6.48931 -0.006279 0.030444 -0.035900 2.16647 2.16811 4.68883 -0.020465 -0.004105 0.014978 6.47673 2.91199 3.18798 -0.001570 -0.008295 -0.037587 6.96109 3.44567 5.52982 -0.025468 -0.005504 0.033861 1.05838 5.15661 7.49912 0.213622 -0.052223 -0.047727 3.43205 5.57229 8.08144 -0.092771 -0.021045 -0.033738 4.40692 7.32087 4.25025 -0.017169 0.138290 0.021176 6.12199 6.91496 2.59810 0.076787 0.018236 -0.130005 6.75724 7.13561 4.93001 -0.037474 0.019945 0.007119 2.17862 6.64666 5.42769 -0.151471 0.180704 -0.038589 ----------------------------------------------------------------------------------- total drift: 0.028216 -0.003763 0.006021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3076794963 eV energy without entropy= -90.3329459269 energy(sigma->0) = -90.31610164 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.004 4.217 2 1.231 2.988 0.004 4.223 3 1.233 2.978 0.005 4.216 4 1.244 2.950 0.010 4.205 5 0.669 0.953 0.308 1.930 6 0.668 0.963 0.319 1.950 7 0.672 0.951 0.294 1.917 8 0.687 0.983 0.207 1.877 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.151 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.16 15.76 1.15 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.098 User time (sec): 160.746 System time (sec): 1.352 Elapsed time (sec): 162.323 Maximum memory used (kb): 891744. Average memory used (kb): N/A Minor page faults: 157934 Major page faults: 0 Voluntary context switches: 4083