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 0.463 0.527- 3 1.06 4 1.11 6 1.11 5 1.11 2 0.510 0.724 0.528- 3 0.515 0.357 0.526- 1 1.06 4 0.406 0.496 0.527- 1 1.11 5 0.564 0.500 0.617- 1 1.11 6 0.563 0.500 0.435- 1 1.11 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) 0.512263140 0.463391380 0.526511470 0.510090780 0.723909740 0.528044370 0.514748020 0.357124620 0.525791090 0.406269940 0.495673430 0.527220060 0.564258600 0.499575500 0.617457940 0.563352260 0.500461760 0.435417480 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) 0.51226314 0.46339138 0.52651147 0.51009078 0.72390974 0.52804437 0.51474802 0.35712462 0.52579109 0.40626994 0.49567343 0.52722006 0.56425860 0.49957550 0.61745794 0.56335226 0.50046176 0.43541748 position of ions in cartesian coordinates (Angst): 5.12263140 4.63391380 5.26511470 5.10090780 7.23909740 5.28044370 5.14748020 3.57124620 5.25791090 4.06269940 4.95673430 5.27220060 5.64258600 4.99575500 6.17457940 5.63352260 5.00461760 4.35417480 -------------------------------------------------------------------------------------------------------- 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 484 (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) : 0.2397602E+02 (-0.2055345E+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 = 139.42894241 -Hartree energ DENC = -262.78416786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.92539421 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = -0.00102057 eigenvalues EBANDS = -87.80556060 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23.97602265 eV energy without entropy = 23.97704322 energy(sigma->0) = 23.97636284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.4039406E+02 (-0.3869516E+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 = 139.42894241 -Hartree energ DENC = -262.78416786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.92539421 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00508183 eigenvalues EBANDS = -128.20572684 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.41804118 eV energy without entropy = -16.42312302 energy(sigma->0) = -16.41973513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.4431332E+01 (-0.4426340E+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 = 139.42894241 -Hartree energ DENC = -262.78416786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.92539421 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00580862 eigenvalues EBANDS = -132.63778552 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.84937307 eV energy without entropy = -20.85518170 energy(sigma->0) = -20.85130928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1233855E+00 (-0.1233465E+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 = 139.42894241 -Hartree energ DENC = -262.78416786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.92539421 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579797 eigenvalues EBANDS = -132.76116034 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.97275855 eV energy without entropy = -20.97855652 energy(sigma->0) = -20.97469121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1243193E-02 (-0.1243190E-02) number of electron 8.9999986 magnetization 3.7356542 augmentation part 0.2409442 magnetization 2.7500780 Broyden mixing: rms(total) = 0.15293E+01 rms(broyden)= 0.15291E+01 rms(prec ) = 0.18219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -262.78416786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.92539421 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579797 eigenvalues EBANDS = -132.76240354 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.97400175 eV energy without entropy = -20.97979972 energy(sigma->0) = -20.97593440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) : 0.1400740E+02 (-0.4155059E+01) number of electron 8.9999981 magnetization 2.5138560 augmentation part 0.2222672 magnetization 1.5074003 Broyden mixing: rms(total) = 0.66052E+00 rms(broyden)= 0.66014E+00 rms(prec ) = 0.78841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -284.54078110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.51060981 PAW double counting = 244.81271713 -245.55826349 entropy T*S EENTRO = 0.00579805 eigenvalues EBANDS = -112.44046826 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.96660062 eV energy without entropy = -6.97239867 energy(sigma->0) = -6.96853330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1206009E+02 (-0.9843946E+00) number of electron 8.9999981 magnetization 1.7539478 augmentation part 0.2068539 magnetization 0.7589841 Broyden mixing: rms(total) = 0.38018E+00 rms(broyden)= 0.38012E+00 rms(prec ) = 0.44006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 0.9132 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -293.96585950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 31.93585933 PAW double counting = 344.70361559 -345.53403780 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -105.41585176 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.02668877 eV energy without entropy = -19.03248689 energy(sigma->0) = -19.02862148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2911162E+01 (-0.5902695E-01) number of electron 8.9999981 magnetization 1.1421845 augmentation part 0.2052150 magnetization 0.1516430 Broyden mixing: rms(total) = 0.22496E+00 rms(broyden)= 0.22495E+00 rms(prec ) = 0.26056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 1.7983 1.0490 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -297.34826391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.38580295 PAW double counting = 414.61599829 -415.40297313 entropy T*S EENTRO = 0.00579816 eigenvalues EBANDS = -102.43800046 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.93785085 eV energy without entropy = -21.94364901 energy(sigma->0) = -21.93978357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2707051E+01 (-0.1388220E+00) number of electron 8.9999982 magnetization 1.0529806 augmentation part 0.2013055 magnetization 0.0668546 Broyden mixing: rms(total) = 0.39868E-01 rms(broyden)= 0.39818E-01 rms(prec ) = 0.58085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 1.9289 1.2034 0.8403 0.6468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -300.83398922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.38515387 PAW double counting = 476.00039515 -476.79831567 entropy T*S EENTRO = 0.00579825 eigenvalues EBANDS = -99.64773166 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.64490203 eV energy without entropy = -24.65070028 energy(sigma->0) = -24.64683478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.2585750E+00 (-0.6532594E-02) number of electron 8.9999982 magnetization 1.0221074 augmentation part 0.2010653 magnetization 0.0369738 Broyden mixing: rms(total) = 0.20999E-01 rms(broyden)= 0.20988E-01 rms(prec ) = 0.38608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 1.8544 1.3576 0.6203 0.8263 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -301.52769535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.20217439 PAW double counting = 479.97072763 -480.76973376 entropy T*S EENTRO = 0.00579826 eigenvalues EBANDS = -99.02853544 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.90347701 eV energy without entropy = -24.90927527 energy(sigma->0) = -24.90540976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 405 total energy-change (2. order) :-0.4452005E-01 (-0.1846915E-02) number of electron 8.9999982 magnetization 0.9840596 augmentation part 0.2007579 magnetization -0.0007383 Broyden mixing: rms(total) = 0.13828E-01 rms(broyden)= 0.13826E-01 rms(prec ) = 0.28228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 1.9919 1.9919 1.1378 0.9411 0.6949 0.6210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -302.05786289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.18361632 PAW double counting = 476.59593217 -477.39291993 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -98.52634823 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.94799706 eV energy without entropy = -24.95379530 energy(sigma->0) = -24.94992981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7222833E-01 (-0.6233503E-02) number of electron 8.9999982 magnetization 0.9825564 augmentation part 0.2005160 magnetization -0.0020114 Broyden mixing: rms(total) = 0.62990E-02 rms(broyden)= 0.62964E-02 rms(prec ) = 0.14534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 2.5989 2.1852 1.2093 0.9424 0.8418 0.6236 0.6644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -302.95986053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.15393300 PAW double counting = 470.17991440 -470.97899775 entropy T*S EENTRO = 0.00579816 eigenvalues EBANDS = -97.66479992 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.02022538 eV energy without entropy = -25.02602354 energy(sigma->0) = -25.02215810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 579 total energy-change (2. order) :-0.1336642E-01 (-0.9873624E-03) number of electron 8.9999982 magnetization 0.9978431 augmentation part 0.2003774 magnetization 0.0134428 Broyden mixing: rms(total) = 0.48396E-02 rms(broyden)= 0.48387E-02 rms(prec ) = 0.11053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 2.8684 2.1847 1.1980 1.1980 0.8101 0.8101 0.6412 0.6195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.25284209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.15395476 PAW double counting = 469.51462900 -470.31349952 entropy T*S EENTRO = 0.00579816 eigenvalues EBANDS = -97.38541937 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.03359181 eV energy without entropy = -25.03938997 energy(sigma->0) = -25.03552453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1222233E-01 (-0.5491039E-03) number of electron 8.9999982 magnetization 1.0081537 augmentation part 0.2002620 magnetization 0.0237828 Broyden mixing: rms(total) = 0.32576E-02 rms(broyden)= 0.32571E-02 rms(prec ) = 0.69809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 3.3225 2.2852 1.4518 1.4518 0.9056 0.9056 0.7116 0.6600 0.6088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.49101066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.15062985 PAW double counting = 468.85124033 -469.64979804 entropy T*S EENTRO = 0.00579819 eigenvalues EBANDS = -97.15646105 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.04581414 eV energy without entropy = -25.05161233 energy(sigma->0) = -25.04774687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.4975340E-02 (-0.2547151E-03) number of electron 8.9999982 magnetization 1.0049302 augmentation part 0.2002091 magnetization 0.0205197 Broyden mixing: rms(total) = 0.17470E-02 rms(broyden)= 0.17465E-02 rms(prec ) = 0.40124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 4.6481 2.6886 1.9546 1.3679 1.0724 0.8777 0.8777 0.7230 0.6115 0.6391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.59311306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.14744024 PAW double counting = 468.72156690 -469.51977563 entropy T*S EENTRO = 0.00579821 eigenvalues EBANDS = -97.05649340 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.05078948 eV energy without entropy = -25.05658769 energy(sigma->0) = -25.05272222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.6412500E-02 (-0.8909941E-04) number of electron 8.9999982 magnetization 0.9998276 augmentation part 0.2001991 magnetization 0.0154223 Broyden mixing: rms(total) = 0.11533E-02 rms(broyden)= 0.11530E-02 rms(prec ) = 0.26415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 5.3190 2.8667 2.0001 1.3795 1.1317 0.8857 0.8857 0.8823 0.7119 0.6213 0.6260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.60763247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.14155802 PAW double counting = 469.23833295 -470.03632545 entropy T*S EENTRO = 0.00579821 eigenvalues EBANDS = -97.04272049 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.05720198 eV energy without entropy = -25.06300019 energy(sigma->0) = -25.05913472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3446936E-02 (-0.3515673E-04) number of electron 8.9999982 magnetization 0.9982291 augmentation part 0.2001905 magnetization 0.0138453 Broyden mixing: rms(total) = 0.95677E-03 rms(broyden)= 0.95666E-03 rms(prec ) = 0.16121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6863 6.0284 3.2479 2.1265 1.9521 1.3560 1.0871 0.8907 0.8907 0.7343 0.6850 0.6186 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.60824685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.13744589 PAW double counting = 469.55436994 -470.35239990 entropy T*S EENTRO = 0.00579822 eigenvalues EBANDS = -97.04140347 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.06064892 eV energy without entropy = -25.06644714 energy(sigma->0) = -25.06258166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.9006360E-03 (-0.6101304E-05) number of electron 8.9999982 magnetization 0.9991375 augmentation part 0.2001861 magnetization 0.0147678 Broyden mixing: rms(total) = 0.41042E-03 rms(broyden)= 0.41038E-03 rms(prec ) = 0.79097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 6.6801 3.7201 2.4682 2.0418 1.3644 1.1156 0.9428 0.9428 0.8734 0.7337 0.6566 0.6176 0.6206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.59563624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.13522034 PAW double counting = 469.48741205 -470.28557911 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -97.05255208 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.06154955 eV energy without entropy = -25.06734779 energy(sigma->0) = -25.06348230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.3725873E-03 (-0.2762457E-05) number of electron 8.9999982 magnetization 0.9999199 augmentation part 0.2001849 magnetization 0.0155504 Broyden mixing: rms(total) = 0.29114E-03 rms(broyden)= 0.29112E-03 rms(prec ) = 0.48320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 7.1241 4.1504 2.6074 2.0797 1.3794 1.3794 1.0342 0.9206 0.9206 0.7798 0.7123 0.6504 0.6167 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 139.42894241 -Hartree energ DENC = -303.58568412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.13423525 PAW double counting = 469.33966222 -470.13788240 entropy T*S EENTRO = 0.00579825 eigenvalues EBANDS = -97.06183859 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.06192214 eV energy without entropy = -25.06772039 energy(sigma->0) = -25.06385489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) ---------------------------------------