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 2024.09.08 12:57:57 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 = 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 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 0.512 0.457 0.527- 3 1.07 4 1.12 5 1.12 6 1.12 2 0.512 0.751 0.527- 3 0.513 0.350 0.526- 1 1.07 4 0.406 0.493 0.527- 1 1.12 5 0.564 0.495 0.618- 1 1.12 6 0.564 0.495 0.435- 1 1.12 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 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.511913530 0.456669700 0.526609630 0.511649160 0.750717640 0.527423820 0.513201440 0.349855190 0.526330400 0.406239440 0.492804550 0.526946480 0.564192130 0.494871840 0.617676160 0.563787030 0.495217500 0.435455910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 ---------------------------------------------------------------------------------------- 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= 12 number of dos NEDOS = 301 number of ions NIONS = 6 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 1674 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 = 1 5 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 = 2 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 = 644.9 eV augmentation charge cutoff NELM = 60; 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 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 = 12.01 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 9.0000 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 = 0.21E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 166.67 1124.72 Fermi-wavevector in a.u.,A,eV,Ry = 0.340530 0.643509 1.577743 0.115961 Thomas-Fermi vector in A = 1.244319 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 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 7 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) 0.51191353 0.45666970 0.52660963 0.51164916 0.75071764 0.52742382 0.51320144 0.34985519 0.52633040 0.40623944 0.49280455 0.52694648 0.56419213 0.49487184 0.61767616 0.56378703 0.49521750 0.43545591 position of ions in cartesian coordinates (Angst): 5.11913530 4.56669700 5.26609630 5.11649160 7.50717640 5.27423820 5.13201440 3.49855190 5.26330400 4.06239440 4.92804550 5.26946480 5.64192130 4.94871840 6.17676160 5.63787030 4.95217500 4.35455910 -------------------------------------------------------------------------------------------------------- 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 98915. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 421. kBytes fftplans : 12087. kBytes grid : 37715. kBytes one-center: 36. kBytes wavefun : 18656. 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 9.0000000 magnetization 6.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1120 Maximum index for augmentation-charges 482 (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 : 519 total energy-change (2. order) : 0.2334263E+02 (-0.2052050E+03) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -257.87092321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81173871 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00354492 eigenvalues EBANDS = -87.28294999 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23.34263347 eV energy without entropy = 23.33908855 energy(sigma->0) = 23.34145183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3946479E+02 (-0.3756685E+02) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -257.87092321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81173871 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00622147 eigenvalues EBANDS = -126.75042078 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.12216077 eV energy without entropy = -16.12838224 energy(sigma->0) = -16.12423460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.4681014E+01 (-0.4674058E+01) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -257.87092321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81173871 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00580469 eigenvalues EBANDS = -131.43101780 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.80317457 eV energy without entropy = -20.80897926 energy(sigma->0) = -20.80510947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1294958E+00 (-0.1294676E+00) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -257.87092321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81173871 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579798 eigenvalues EBANDS = -131.56050693 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.93267041 eV energy without entropy = -20.93846839 energy(sigma->0) = -20.93460307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1101966E-02 (-0.1101961E-02) number of electron 8.9999988 magnetization 3.7356544 augmentation part 0.2385904 magnetization 2.7497240 Broyden mixing: rms(total) = 0.15209E+01 rms(broyden)= 0.15206E+01 rms(prec ) = 0.18100E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -257.87092321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81173871 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579799 eigenvalues EBANDS = -131.56160890 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.93377237 eV energy without entropy = -20.93957036 energy(sigma->0) = -20.93570504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) : 0.1360872E+02 (-0.4122575E+01) number of electron 8.9999981 magnetization 2.5183392 augmentation part 0.2200204 magnetization 1.5111869 Broyden mixing: rms(total) = 0.65622E+00 rms(broyden)= 0.65584E+00 rms(prec ) = 0.78237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -279.33739842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.02297865 PAW double counting = 242.31223241 -243.05037275 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -111.56192439 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.32505361 eV energy without entropy = -7.33085168 energy(sigma->0) = -7.32698630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.1176809E+02 (-0.9879793E+00) number of electron 8.9999982 magnetization 1.7681512 augmentation part 0.2041937 magnetization 0.7730626 Broyden mixing: rms(total) = 0.38031E+00 rms(broyden)= 0.38026E+00 rms(prec ) = 0.44026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -288.52367119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 31.79667347 PAW double counting = 338.89605227 -339.72488785 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -104.82673633 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.09313868 eV energy without entropy = -19.09893680 energy(sigma->0) = -19.09507139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2826104E+01 (-0.5607114E-01) number of electron 8.9999982 magnetization 1.1406994 augmentation part 0.2030780 magnetization 0.1498843 Broyden mixing: rms(total) = 0.22504E+00 rms(broyden)= 0.22503E+00 rms(prec ) = 0.26132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 1.7925 1.0477 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -291.66922523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.30338947 PAW double counting = 405.06931687 -405.84710083 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -102.06505375 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.91924249 eV energy without entropy = -21.92504067 energy(sigma->0) = -21.92117522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2812280E+01 (-0.1498106E+00) number of electron 8.9999983 magnetization 1.0541938 augmentation part 0.1992144 magnetization 0.0677482 Broyden mixing: rms(total) = 0.37854E-01 rms(broyden)= 0.37801E-01 rms(prec ) = 0.56430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 1.9130 1.1901 0.8475 0.6465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -295.20626146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22962877 PAW double counting = 465.51891094 -466.31166373 entropy T*S EENTRO = 0.00579825 eigenvalues EBANDS = -99.25156824 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.73152266 eV energy without entropy = -24.73732091 energy(sigma->0) = -24.73345541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 405 total energy-change (2. order) :-0.2347392E+00 (-0.5404602E-02) number of electron 8.9999983 magnetization 1.0220325 augmentation part 0.1988549 magnetization 0.0366323 Broyden mixing: rms(total) = 0.20978E-01 rms(broyden)= 0.20967E-01 rms(prec ) = 0.38781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 1.8537 1.3300 0.6232 0.8222 0.8222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -295.91218064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.06181623 PAW double counting = 468.91545297 -469.70712710 entropy T*S EENTRO = 0.00579826 eigenvalues EBANDS = -98.61365439 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.96626184 eV energy without entropy = -24.97206011 energy(sigma->0) = -24.96819460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.4817994E-01 (-0.1704313E-02) number of electron 8.9999983 magnetization 0.9823090 augmentation part 0.1985392 magnetization -0.0027323 Broyden mixing: rms(total) = 0.13635E-01 rms(broyden)= 0.13633E-01 rms(prec ) = 0.28153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 2.0061 2.0061 1.1238 0.9528 0.6973 0.6270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -296.45174021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.03868826 PAW double counting = 465.36238039 -466.15428843 entropy T*S EENTRO = 0.00579826 eigenvalues EBANDS = -98.09891286 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.01444178 eV energy without entropy = -25.02024004 energy(sigma->0) = -25.01637453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 405 total energy-change (2. order) :-0.4392889E-01 (-0.2281809E-02) number of electron 8.9999983 magnetization 0.9795668 augmentation part 0.1983718 magnetization -0.0052816 Broyden mixing: rms(total) = 0.62926E-02 rms(broyden)= 0.62913E-02 rms(prec ) = 0.14444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.6346 2.1336 1.2009 0.8939 0.8939 0.6277 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -297.35348177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.02656416 PAW double counting = 458.88444353 -459.67695273 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -97.22837485 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.05837067 eV energy without entropy = -25.06416885 energy(sigma->0) = -25.06030340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1157657E-01 (-0.2700460E-03) number of electron 8.9999983 magnetization 0.9934997 augmentation part 0.1982719 magnetization 0.0088037 Broyden mixing: rms(total) = 0.46527E-02 rms(broyden)= 0.46523E-02 rms(prec ) = 0.10737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.9559 2.1031 1.1944 1.1944 0.8666 0.7799 0.6515 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -297.67417589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.02998545 PAW double counting = 458.44706655 -459.23941881 entropy T*S EENTRO = 0.00579818 eigenvalues EBANDS = -96.92283553 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.06994724 eV energy without entropy = -25.07574542 energy(sigma->0) = -25.07187997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 459 total energy-change (2. order) :-0.8633992E-02 (-0.2221930E-03) number of electron 8.9999983 magnetization 1.0084138 augmentation part 0.1981388 magnetization 0.0237431 Broyden mixing: rms(total) = 0.31766E-02 rms(broyden)= 0.31763E-02 rms(prec ) = 0.68473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 3.4036 2.1751 1.4420 1.4240 0.8996 0.8996 0.7250 0.6637 0.6118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -297.96984054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.03447779 PAW double counting = 458.10105012 -458.89320329 entropy T*S EENTRO = 0.00579821 eigenvalues EBANDS = -96.64049634 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.07858124 eV energy without entropy = -25.08437945 energy(sigma->0) = -25.08051397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.3293516E-02 (-0.2573177E-03) number of electron 8.9999983 magnetization 1.0067676 augmentation part 0.1980790 magnetization 0.0220391 Broyden mixing: rms(total) = 0.18493E-02 rms(broyden)= 0.18489E-02 rms(prec ) = 0.40661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 4.7049 2.5857 1.9060 1.4318 1.0325 0.8952 0.8952 0.7292 0.6146 0.6402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -298.08150066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.03294963 PAW double counting = 457.75329602 -458.54510861 entropy T*S EENTRO = 0.00579823 eigenvalues EBANDS = -96.53094218 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.08187475 eV energy without entropy = -25.08767298 energy(sigma->0) = -25.08380750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.7248973E-02 (-0.8998696E-04) number of electron 8.9999983 magnetization 0.9999024 augmentation part 0.1980857 magnetization 0.0151636 Broyden mixing: rms(total) = 0.11965E-02 rms(broyden)= 0.11964E-02 rms(prec ) = 0.25477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 5.3627 2.8021 1.9587 1.4653 1.1183 0.9400 0.9400 0.8077 0.7227 0.6255 0.6255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -298.07565106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.02499035 PAW double counting = 458.16135478 -458.95280500 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -96.53644384 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.08912372 eV energy without entropy = -25.09492197 energy(sigma->0) = -25.09105647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.3792248E-02 (-0.4062389E-04) number of electron 8.9999983 magnetization 0.9980187 augmentation part 0.1980929 magnetization 0.0133009 Broyden mixing: rms(total) = 0.11897E-02 rms(broyden)= 0.11894E-02 rms(prec ) = 0.17758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 5.6140 3.1520 1.9676 1.9676 1.4018 1.0578 0.9032 0.9032 0.7397 0.6971 0.6228 0.6228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -298.07583034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.02084867 PAW double counting = 458.54978471 -459.34116209 entropy T*S EENTRO = 0.00579825 eigenvalues EBANDS = -96.53598799 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.09291597 eV energy without entropy = -25.09871422 energy(sigma->0) = -25.09484872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.7722211E-03 (-0.5740316E-05) number of electron 8.9999983 magnetization 0.9989128 augmentation part 0.1980817 magnetization 0.0142127 Broyden mixing: rms(total) = 0.48354E-03 rms(broyden)= 0.48350E-03 rms(prec ) = 0.82663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7769 6.5598 4.0092 2.5064 2.0458 1.4020 1.0813 0.9778 0.9778 0.8863 0.7396 0.6685 0.6214 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -298.06605718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.01871453 PAW double counting = 458.46018116 -459.25177815 entropy T*S EENTRO = 0.00579826 eigenvalues EBANDS = -96.54417963 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.09368819 eV energy without entropy = -25.09948645 energy(sigma->0) = -25.09562095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 459 total energy-change (2. order) :-0.3215361E-03 (-0.3644390E-05) number of electron 8.9999983 magnetization 0.9996536 augmentation part 0.1980758 magnetization 0.0149522 Broyden mixing: rms(total) = 0.37755E-03 rms(broyden)= 0.37744E-03 rms(prec ) = 0.54584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7769 7.1241 4.2059 2.5595 2.0195 1.3899 1.1777 0.9824 0.9824 1.0023 0.7826 0.7294 0.6219 0.6219 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.46878797 -Hartree energ DENC = -298.05548910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.01739386 PAW double counting = 458.26956055 -459.06130648 entropy T*S EENTRO = 0.00579827 eigenvalues EBANDS = -96.55359965 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.09400973 eV energy without entropy = -25.09980800 energy(sigma->0) = -25.09594249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) ---------------------------------------