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 2024.08.20 00:43:11 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS) 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 = 95 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 = 1.11 0.73 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 = 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 = 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (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 C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: 191-->195: H radical away from DMDMOS, D 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 0.410 0.461 0.561- 2 1.65 3 1.67 5 1.89 2 0.481 0.501 0.520- 4 1.43 1 1.65 3 0.396 0.355 0.531- 6 1.45 1 1.67 4 0.541 0.454 0.502- 8 1.10 9 1.10 10 1.11 2 1.43 5 0.336 0.536 0.547- 13 1.10 12 1.10 11 1.10 1 1.89 6 0.369 0.300 0.601- 14 1.10 15 1.11 16 1.11 3 1.45 7 0.420 0.532 0.334- 17 1.10 18 1.13 19 1.14 20 1.28 8 0.533 0.381 0.504- 4 1.10 9 0.559 0.474 0.435- 4 1.10 10 0.580 0.472 0.551- 4 1.11 11 0.300 0.520 0.492- 5 1.10 12 0.308 0.530 0.610- 5 1.10 13 0.352 0.606 0.541- 5 1.10 14 0.366 0.231 0.577- 6 1.10 15 0.401 0.302 0.661- 6 1.11 16 0.318 0.323 0.621- 6 1.11 17 0.410 0.553 0.266- 7 1.10 18 0.444 0.464 0.323- 7 1.13 19 0.368 0.507 0.352- 7 1.14 20 0.453 0.592 0.376- 7 1.28 LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 0.0000000000, 0.0000000000) 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 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.410432530 0.460839330 0.561042900 0.480711320 0.501474950 0.519744820 0.396386190 0.355143160 0.531247150 0.541465390 0.453878920 0.501923100 0.335511380 0.536273760 0.546560080 0.368868180 0.299978160 0.601402690 0.420479360 0.531982050 0.334459810 0.533419820 0.381113510 0.503732240 0.558951210 0.473619330 0.434938410 0.580343660 0.471951940 0.551108190 0.300395900 0.520431870 0.491953160 0.307913550 0.529716230 0.609878450 0.352345290 0.605629950 0.540599460 0.366165510 0.230969530 0.576682630 0.400827310 0.302217740 0.661471350 0.318350240 0.322710120 0.620912130 0.410499620 0.552828670 0.265540300 0.443689680 0.464240480 0.323422250 0.368154890 0.507416170 0.352213520 0.453078020 0.592009460 0.376475910 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.050000000 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33 number of dos NEDOS = 301 number of ions NIONS = 20 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 1 2 4 13 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u. SYSTEM = 191-->195: H radical away from DMDMOS, D POSCAR = 191-->195: H radical away from DMDMOS, D 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. 32.61 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00 Ionic Valenz ZVAL = 4.00 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 45.0000 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 = 0.76E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 225.00 1518.37 Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399 Thomas-Fermi vector in A = 1.266362 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 : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.41043253 0.46083933 0.56104290 0.48071132 0.50147495 0.51974482 0.39638619 0.35514316 0.53124715 0.54146539 0.45387892 0.50192310 0.33551138 0.53627376 0.54656008 0.36886818 0.29997816 0.60140269 0.42047936 0.53198205 0.33445981 0.53341982 0.38111351 0.50373224 0.55895121 0.47361933 0.43493841 0.58034366 0.47195194 0.55110819 0.30039590 0.52043187 0.49195316 0.30791355 0.52971623 0.60987845 0.35234529 0.60562995 0.54059946 0.36616551 0.23096953 0.57668263 0.40082731 0.30221774 0.66147135 0.31835024 0.32271012 0.62091213 0.41049962 0.55282867 0.26554030 0.44368968 0.46424048 0.32342225 0.36815489 0.50741617 0.35221352 0.45307802 0.59200946 0.37647591 position of ions in cartesian coordinates (Angst): 8.20865060 6.91258995 8.41564350 9.61422640 7.52212425 7.79617230 7.92772380 5.32714740 7.96870725 10.82930780 6.80818380 7.52884650 6.71022760 8.04410640 8.19840120 7.37736360 4.49967240 9.02104035 8.40958720 7.97973075 5.01689715 10.66839640 5.71670265 7.55598360 11.17902420 7.10428995 6.52407615 11.60687320 7.07927910 8.26662285 6.00791800 7.80647805 7.37929740 6.15827100 7.94574345 9.14817675 7.04690580 9.08444925 8.10899190 7.32331020 3.46454295 8.65023945 8.01654620 4.53326610 9.92207025 6.36700480 4.84065180 9.31368195 8.20999240 8.29243005 3.98310450 8.87379360 6.96360720 4.85133375 7.36309780 7.61124255 5.28320280 9.06156040 8.88014190 5.64713865 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 maximum and minimum number of plane-waves per node : 81909 81909 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -32 IYMIN= -24 IZMIN= -24 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 254117. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1814. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 45.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1494 Maximum index for augmentation-charges 1500 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 84 total energy-change (2. order) : 0.3468898E+03 (-0.9517880E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3745.07535953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.67404090 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = 0.01461419 eigenvalues EBANDS = -276.92911326 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 346.88980244 eV energy without entropy = 346.87518826 energy(sigma->0) = 346.88493105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 105 total energy-change (2. order) :-0.2707255E+03 (-0.2590606E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3745.07535953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.67404090 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05377329 eigenvalues EBANDS = -547.58620987 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 76.16431836 eV energy without entropy = 76.21809165 energy(sigma->0) = 76.18224279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.1630318E+03 (-0.1620359E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3745.07535953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.67404090 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -710.61540267 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.86752011 eV energy without entropy = -86.81110115 energy(sigma->0) = -86.84871379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2574665E+02 (-0.2569131E+02) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3745.07535953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.67404090 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -736.36204919 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -112.61416662 eV energy without entropy = -112.55774767 energy(sigma->0) = -112.59536031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.7575197E+00 (-0.7569400E+00) number of electron 44.9999943 magnetization augmentation part 2.0535547 magnetization Broyden mixing: rms(total) = 0.18577E+01 rms(broyden)= 0.18561E+01 rms(prec ) = 0.20315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3745.07535953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.67404090 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -737.11956893 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.37168637 eV energy without entropy = -113.31526741 energy(sigma->0) = -113.35288005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.9781769E+01 (-0.2493865E+01) number of electron 44.9999950 magnetization augmentation part 1.7571027 magnetization Broyden mixing: rms(total) = 0.91616E+00 rms(broyden)= 0.91591E+00 rms(prec ) = 0.97019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3840.93632991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.09356654 PAW double counting = 2008.79410866 -1998.20381869 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -635.88373862 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.58991689 eV energy without entropy = -103.53349793 energy(sigma->0) = -103.57111057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.1326604E+01 (-0.3379952E+00) number of electron 44.9999950 magnetization augmentation part 1.7138912 magnetization Broyden mixing: rms(total) = 0.45612E+00 rms(broyden)= 0.45603E+00 rms(prec ) = 0.48347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 1.2332 1.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3882.92316537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 135.68928064 PAW double counting = 2815.64265300 -2805.19330381 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -595.02507222 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.26331263 eV energy without entropy = -102.20689367 energy(sigma->0) = -102.24450631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.4240169E+00 (-0.5993373E-01) number of electron 44.9999950 magnetization augmentation part 1.7291827 magnetization Broyden mixing: rms(total) = 0.11877E+00 rms(broyden)= 0.11874E+00 rms(prec ) = 0.13937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 2.2694 1.1215 1.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3906.42553983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.21113696 PAW double counting = 3312.24713768 -3301.77657970 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -572.64174602 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.83929578 eV energy without entropy = -101.78287682 energy(sigma->0) = -101.82048946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.7804421E-01 (-0.8938704E-02) number of electron 44.9999950 magnetization augmentation part 1.7161084 magnetization Broyden mixing: rms(total) = 0.43802E-01 rms(broyden)= 0.43777E-01 rms(prec ) = 0.62683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.1628 1.5932 1.0283 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3920.02365237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.91177722 PAW double counting = 3469.30291563 -3458.85016507 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -559.64842211 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.76125156 eV energy without entropy = -101.70483260 energy(sigma->0) = -101.74244524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.1443679E-01 (-0.1700971E-02) number of electron 44.9999950 magnetization augmentation part 1.7145044 magnetization Broyden mixing: rms(total) = 0.25865E-01 rms(broyden)= 0.25859E-01 rms(prec ) = 0.42956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 2.0387 2.0387 1.0409 1.1713 1.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3924.75914933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.01906013 PAW double counting = 3455.70276909 -3445.22922220 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -555.02656760 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.74681477 eV energy without entropy = -101.69039581 energy(sigma->0) = -101.72800845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.8158342E-02 (-0.6339833E-03) number of electron 44.9999950 magnetization augmentation part 1.7163633 magnetization Broyden mixing: rms(total) = 0.13693E-01 rms(broyden)= 0.13690E-01 rms(prec ) = 0.27899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 2.5779 2.5779 1.2033 1.0417 1.0923 1.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3930.10030164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.12680657 PAW double counting = 3443.78032895 -3433.29210727 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -549.79967818 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.73865643 eV energy without entropy = -101.68223747 energy(sigma->0) = -101.71985011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.3997532E-02 (-0.6321288E-03) number of electron 44.9999950 magnetization augmentation part 1.7143424 magnetization Broyden mixing: rms(total) = 0.83027E-02 rms(broyden)= 0.83004E-02 rms(prec ) = 0.16477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6479 3.2190 2.4518 1.3631 1.3631 0.9630 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3936.39293371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.24912536 PAW double counting = 3430.94635773 -3420.45332028 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -543.63018313 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.73465890 eV energy without entropy = -101.67823994 energy(sigma->0) = -101.71585258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2217229E-02 (-0.2585873E-03) number of electron 44.9999950 magnetization augmentation part 1.7134626 magnetization Broyden mixing: rms(total) = 0.57607E-02 rms(broyden)= 0.57585E-02 rms(prec ) = 0.10499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8222 4.4015 2.5085 2.1862 1.1907 1.0113 1.0304 1.1246 1.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3939.71667782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.29003401 PAW double counting = 3428.09223887 -3417.59710166 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -540.35166466 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.73687613 eV energy without entropy = -101.68045717 energy(sigma->0) = -101.71806981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.6196169E-02 (-0.1710597E-03) number of electron 44.9999950 magnetization augmentation part 1.7141641 magnetization Broyden mixing: rms(total) = 0.35438E-02 rms(broyden)= 0.35425E-02 rms(prec ) = 0.57408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8907 5.2894 2.5800 2.2962 1.3644 1.3644 1.0837 1.0837 0.9773 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3942.14504162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.29936799 PAW double counting = 3426.00122658 -3415.50344134 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -537.94147904 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.74307230 eV energy without entropy = -101.68665334 energy(sigma->0) = -101.72426598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) :-0.5525818E-02 (-0.7166836E-04) number of electron 44.9999950 magnetization augmentation part 1.7136362 magnetization Broyden mixing: rms(total) = 0.20320E-02 rms(broyden)= 0.20313E-02 rms(prec ) = 0.35477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9984 6.3818 2.9485 2.2795 1.7816 1.2272 1.2272 1.1092 1.1092 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3942.85755115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.30044778 PAW double counting = 3427.05707885 -3416.55993347 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -537.23493526 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.74859812 eV energy without entropy = -101.69217916 energy(sigma->0) = -101.72979180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.4307181E-02 (-0.5234588E-04) number of electron 44.9999950 magnetization augmentation part 1.7134612 magnetization Broyden mixing: rms(total) = 0.15868E-02 rms(broyden)= 0.15863E-02 rms(prec ) = 0.23475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0562 6.6197 3.6239 2.3393 2.1434 1.5089 1.0820 1.0820 1.1512 1.1512 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.03029436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.29062681 PAW double counting = 3427.73121138 -3417.23317575 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -537.05756851 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75290530 eV energy without entropy = -101.69648634 energy(sigma->0) = -101.73409898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) :-0.2624176E-02 (-0.4012501E-04) number of electron 44.9999950 magnetization augmentation part 1.7135315 magnetization Broyden mixing: rms(total) = 0.75967E-03 rms(broyden)= 0.75899E-03 rms(prec ) = 0.11596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1223 7.3677 4.1684 2.4406 2.4406 1.4674 1.0992 1.0992 1.1470 1.1470 1.1753 0.9579 0.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.12742795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28660413 PAW double counting = 3428.49278809 -3417.99438727 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.95940161 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75552947 eV energy without entropy = -101.69911051 energy(sigma->0) = -101.73672315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.8723659E-03 (-0.1111231E-04) number of electron 44.9999950 magnetization augmentation part 1.7136170 magnetization Broyden mixing: rms(total) = 0.71521E-03 rms(broyden)= 0.71488E-03 rms(prec ) = 0.92457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1375 7.5999 4.6909 2.5521 2.5521 1.4663 1.4663 1.3450 1.0580 1.0580 0.9385 0.9385 1.0611 1.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.12653782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28360809 PAW double counting = 3427.73628232 -3417.23775741 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.95829215 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75640184 eV energy without entropy = -101.69998288 energy(sigma->0) = -101.73759552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.4374233E-03 (-0.3574825E-05) number of electron 44.9999950 magnetization augmentation part 1.7135191 magnetization Broyden mixing: rms(total) = 0.29625E-03 rms(broyden)= 0.29601E-03 rms(prec ) = 0.45884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1871 7.9868 5.3383 2.7467 2.5186 1.9988 1.0904 1.0904 1.3021 1.3021 1.1175 1.1175 1.1416 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.13714023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28357358 PAW double counting = 3427.48780490 -3416.98945516 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.94791749 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75683926 eV energy without entropy = -101.70042030 energy(sigma->0) = -101.73803294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.2188376E-03 (-0.1832145E-05) number of electron 44.9999950 magnetization augmentation part 1.7134717 magnetization Broyden mixing: rms(total) = 0.22428E-03 rms(broyden)= 0.22405E-03 rms(prec ) = 0.32079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1611 8.1214 5.6628 2.8728 2.5233 2.1441 1.3750 1.0832 1.0832 1.2390 1.2390 0.9561 0.9561 1.0134 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.14387305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28330276 PAW double counting = 3427.40144500 -3416.90310956 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.94111838 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75705810 eV energy without entropy = -101.70063914 energy(sigma->0) = -101.73825178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.9713567E-04 (-0.4877746E-06) number of electron 44.9999950 magnetization augmentation part 1.7134917 magnetization Broyden mixing: rms(total) = 0.13101E-03 rms(broyden)= 0.13095E-03 rms(prec ) = 0.20334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2092 8.3663 5.9788 3.3014 2.5127 2.3051 1.5892 1.5892 1.1121 1.1121 1.1285 1.1285 1.1679 1.1679 1.0057 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.13908907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28280500 PAW double counting = 3427.36407753 -3416.86568924 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.94555459 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75715524 eV energy without entropy = -101.70073628 energy(sigma->0) = -101.73834892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.8633047E-04 (-0.5613589E-06) number of electron 44.9999950 magnetization augmentation part 1.7135104 magnetization Broyden mixing: rms(total) = 0.79501E-04 rms(broyden)= 0.79404E-04 rms(prec ) = 0.11443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2456 8.4047 6.5700 3.8886 2.6376 2.4492 2.0031 1.1695 1.1695 1.3276 1.3276 1.1134 1.1134 0.9705 0.9491 0.9491 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.14630735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28264031 PAW double counting = 3427.34879576 -3416.85040150 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.93826392 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75724157 eV energy without entropy = -101.70082261 energy(sigma->0) = -101.73843525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.2544787E-04 (-0.1427117E-06) number of electron 44.9999950 magnetization augmentation part 1.7135062 magnetization Broyden mixing: rms(total) = 0.48205E-04 rms(broyden)= 0.48175E-04 rms(prec ) = 0.70568E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2349 8.4436 6.8130 4.1817 2.6822 2.4131 1.8960 1.4657 1.4657 1.4747 1.1234 1.1234 1.1048 1.1048 1.0698 1.0698 0.9282 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.14968796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28266627 PAW double counting = 3427.38127673 -3416.88290069 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.93491650 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75726701 eV energy without entropy = -101.70084806 energy(sigma->0) = -101.73846069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1294934E-04 (-0.4420790E-07) number of electron 44.9999950 magnetization augmentation part 1.7134998 magnetization Broyden mixing: rms(total) = 0.37300E-04 rms(broyden)= 0.37277E-04 rms(prec ) = 0.49968E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2754 8.5311 7.1415 4.5854 2.9436 2.3788 2.3788 1.9764 1.1984 1.1984 1.3210 1.3210 1.0927 1.0927 1.1254 1.1254 0.9418 0.9418 1.0042 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.15434023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28276430 PAW double counting = 3427.37272906 -3416.87436733 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.93036089 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75727996 eV energy without entropy = -101.70086100 energy(sigma->0) = -101.73847364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.6900753E-05 (-0.2690895E-07) number of electron 44.9999950 magnetization augmentation part 1.7134998 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2509.59394738 -Hartree energ DENC = -3943.15548573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.28274162 PAW double counting = 3427.36655924 -3416.86819541 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -536.92920172 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.75728686 eV energy without entropy = -101.70086791 energy(sigma->0) = -101.73848054 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -93.5916 2 -80.5109 3 -80.3518 4 -59.5697 5 -58.2011 6 -59.5344 7 -58.1803 8 -41.8079 9 -41.7954 10 -41.7831 11 -41.7966 12 -41.8160 13 -41.8597 14 -41.8226 15 -41.7185 16 -41.8172 17 -41.2909 18 -41.1996 19 -41.2360 20 -40.8197 E-fermi : -2.9496 XC(G=0): -0.6180 alpha+bet : -0.2554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2000 2.00000 2 -24.7826 2.00000 3 -17.2676 2.00000 4 -16.6568 2.00000 5 -16.5498 2.00000 6 -16.4690 2.00000 7 -12.7175 2.00000 8 -11.6157 2.00000 9 -10.8972 2.00000 10 -10.8098 2.00000 11 -10.5840 2.00000 12 -10.4083 2.00000 13 -9.7966 2.00000 14 -9.6606 2.00000 15 -9.2876 2.00000 16 -8.7604 2.00000 17 -8.6862 2.00000 18 -8.3872 2.00000 19 -7.6887 2.00000 20 -7.2267 2.00000 21 -6.9746 2.00000 22 -6.5629 2.00000 23 -2.9496 1.00000 24 -0.5413 -0.00000 25 -0.1795 -0.00000 26 -0.1566 -0.00000 27 0.1636 -0.00000 28 0.2454 -0.00000 29 0.3019 -0.00000 30 0.4095 -0.00000 31 0.4617 -0.00000 32 0.5783 -0.00000 33 0.6388 -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 19.614 27.373 -0.001 -0.015 0.004 -0.002 -0.028 0.007 27.373 38.205 -0.001 -0.020 0.005 -0.003 -0.038 0.010 -0.001 -0.001 4.352 0.000 0.002 8.120 0.000 0.004 -0.015 -0.020 0.000 4.351 -0.002 0.000 8.117 -0.003 0.004 0.005 0.002 -0.002 4.350 0.004 -0.003 8.116 -0.002 -0.003 8.120 0.000 0.004 15.157 0.001 0.008 -0.028 -0.038 0.000 8.117 -0.003 0.001 15.152 -0.005 0.007 0.010 0.004 -0.003 8.116 0.008 -0.005 15.151 total augmentation occupancy for first ion, spin component: 1 8.966 -4.490 -0.652 -2.094 0.852 0.294 0.685 -0.398 -4.490 2.577 0.472 1.453 -0.656 -0.199 -0.400 0.284 -0.652 0.472 5.059 0.184 0.517 -1.599 -0.080 -0.269 -2.094 1.453 0.184 2.238 -0.670 -0.079 -0.503 0.281 0.852 -0.656 0.517 -0.670 4.937 -0.270 0.283 -1.506 0.294 -0.199 -1.599 -0.079 -0.270 0.530 0.029 0.118 0.685 -0.400 -0.080 -0.503 0.283 0.029 0.149 -0.104 -0.398 0.284 -0.269 0.281 -1.506 0.118 -0.104 0.484 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.68551 1.68551 1.68551 Ewald 573.20472 1134.08911 802.29959 93.43236 -374.70697 -281.97800 Hartree 984.70743 1563.37524 1395.07086 58.48067 -310.02128 -186.91597 E(xc) -171.90932 -171.85653 -172.18610 0.18480 -0.11391 -0.21655 Local -1998.53244 -3135.79705 -2647.59656 -144.13752 679.75066 457.66983 n-local -61.45826 -63.53605 -68.43940 -0.67216 -1.04780 -2.18617 augment 7.57716 7.80274 8.45970 -0.07805 0.42238 0.81292 Kinetic 658.78956 658.13504 678.15857 -9.88934 3.30103 11.19058 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9356382 -6.1019912 -2.5478346 -2.6792404 -2.4159070 -1.6233632 in kB -2.1133211 -2.1725493 -0.9071295 -0.9539152 -0.8601581 -0.5779813 external PRESSURE = -1.7310000 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+02 -.558E+02 -.116E+03 -.439E+02 0.556E+02 0.120E+03 0.117E+01 0.294E+00 -.270E+01 -.188E-03 -.616E-05 -.106E-03 -.706E+02 -.175E+03 -.361E+02 0.659E+02 0.207E+03 0.319E+02 0.469E+01 -.317E+02 0.391E+01 -.209E-03 -.972E-04 -.196E-04 0.146E+02 0.132E+03 0.119E+03 -.598E+01 -.141E+03 -.152E+03 -.864E+01 0.855E+01 0.333E+02 -.739E-04 -.825E-04 0.487E-04 -.205E+03 0.508E+02 0.207E+02 0.211E+03 -.542E+02 -.221E+02 -.608E+01 0.345E+01 0.140E+01 0.128E-03 -.132E-03 -.765E-04 0.104E+03 -.792E+02 -.240E+02 -.103E+03 0.780E+02 0.231E+02 -.141E+01 0.118E+01 0.818E+00 0.163E-04 -.985E-04 -.774E-04 0.784E+02 0.147E+03 -.115E+03 -.806E+02 -.151E+03 0.120E+03 0.222E+01 0.416E+01 -.479E+01 -.144E-05 0.114E-04 -.111E-03 0.102E+01 -.531E+02 0.884E+02 0.852E-01 0.543E+02 -.870E+02 -.871E+00 -.923E+00 -.143E+01 -.497E-05 0.568E-05 0.109E-03 -.294E+02 0.690E+02 0.303E+01 0.287E+02 -.745E+02 -.294E+01 0.795E+00 0.557E+01 -.123E+00 0.129E-04 -.121E-04 -.181E-04 -.517E+02 -.111E+02 0.593E+02 0.534E+02 0.125E+02 -.643E+02 -.177E+01 -.150E+01 0.509E+01 0.204E-04 -.187E-04 -.719E-05 -.710E+02 -.117E+02 -.409E+02 0.748E+02 0.130E+02 0.446E+02 -.394E+01 -.134E+01 -.369E+01 0.211E-04 -.179E-04 -.288E-04 0.608E+02 -.238E+01 0.384E+02 -.640E+02 0.120E+01 -.424E+02 0.343E+01 0.112E+01 0.393E+01 0.743E-04 0.920E-05 0.762E-04 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0.510E+02 -.427E+01 -.186E+01 -.252E+01 -.172E+01 -.344E-04 -.413E-04 -.232E-04 ----------------------------------------------------------------------------------------------- 0.548E+01 0.101E+02 -.307E+02 0.107E-13 -.107E-12 -.755E-13 -.547E+01 -.101E+02 0.307E+02 -.180E-03 -.552E-03 -.315E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20865 6.91259 8.41564 0.173746 0.074110 0.942111 9.61423 7.52212 7.79617 0.018255 -0.022914 -0.299442 7.92772 5.32715 7.96871 -0.052191 -0.093956 0.085612 10.82931 6.80818 7.52885 -0.100596 0.011803 -0.045418 6.71023 8.04411 8.19840 -0.043266 -0.045921 -0.006027 7.37736 4.49967 9.02104 0.024677 -0.062832 -0.051409 8.40959 7.97973 5.01690 0.234080 0.263483 0.036863 10.66840 5.71670 7.55598 0.046346 0.080158 -0.034243 11.17902 7.10429 6.52408 -0.035820 -0.083991 0.101192 11.60687 7.07928 8.26662 -0.182821 0.023539 -0.027676 6.00792 7.80648 7.37930 0.234433 -0.065139 -0.043281 6.15827 7.94574 9.14818 -0.017662 0.102598 -0.084635 7.04691 9.08445 8.10899 -0.002730 0.088476 -0.013357 7.32331 3.46454 8.65024 -0.019787 0.094787 -0.052483 8.01655 4.53327 9.92207 -0.027055 -0.043331 -0.093541 6.36700 4.84065 9.31368 0.038003 -0.094982 -0.091763 8.20999 8.29243 3.98310 0.346609 0.561614 -0.129208 8.87379 6.96361 4.85133 0.590637 1.044829 0.583238 7.36310 7.61124 5.28320 0.974696 1.172959 0.799148 9.06156 8.88014 5.64714 -2.199555 -3.005290 -1.575681 ----------------------------------------------------------------------------------- total drift: 0.005584 -0.003650 -0.001801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -101.7572868636 eV energy without entropy= -101.7008679052 energy(sigma->0) = -101.73848054 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.1 % volume of typ 3: 0.2 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.712 0.890 0.259 1.861 2 1.245 2.916 0.012 4.173 3 1.249 2.899 0.012 4.160 4 0.666 1.442 0.039 2.147 5 0.676 1.485 0.017 2.178 6 0.668 1.438 0.038 2.144 7 0.657 1.429 0.018 2.104 8 0.165 0.002 0.000 0.168 9 0.165 0.002 0.000 0.168 10 0.165 0.002 0.000 0.167 11 0.160 0.002 0.000 0.162 12 0.161 0.002 0.000 0.163 13 0.161 0.002 0.000 0.164 14 0.166 0.002 0.000 0.168 15 0.165 0.002 0.000 0.168 16 0.166 0.002 0.000 0.168 17 0.165 0.002 0.000 0.167 18 0.157 0.002 0.000 0.159 19 0.155 0.002 0.000 0.157 20 0.131 0.001 0.000 0.132 -------------------------------------------------- tot 7.96 12.52 0.40 20.88 total amount of memory used by VASP MPI-rank0 254117. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1814. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 164.751 User time (sec): 150.735 System time (sec): 14.016 Elapsed time (sec): 165.805 Maximum memory used (kb): 839304. Average memory used (kb): N/A Minor page faults: 293313 Major page faults: 0 Voluntary context switches: 6507