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 12:57:55 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 0.511 0.548 0.527- 2 0.99 4 1.06 5 1.06 6 1.06 2 0.512 0.647 0.527- 1 0.99 3 0.514 0.298 0.527- 4 0.411 0.517 0.527- 1 1.06 5 0.562 0.515 0.614- 1 1.06 6 0.562 0.515 0.440- 1 1.06 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) 0.511430360 0.548367840 0.526763890 0.511849350 0.647063430 0.526610280 0.513818150 0.297641600 0.526772400 0.410606750 0.516623450 0.526908030 0.561634160 0.515476500 0.613876410 0.561644000 0.514963680 0.439511400 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) 0.51143036 0.54836784 0.52676389 0.51184935 0.64706343 0.52661028 0.51381815 0.29764160 0.52677240 0.41060675 0.51662345 0.52690803 0.56163416 0.51547650 0.61387641 0.56164400 0.51496368 0.43951140 position of ions in cartesian coordinates (Angst): 5.11430360 5.48367840 5.26763890 5.11849350 6.47063430 5.26610280 5.13818150 2.97641600 5.26772400 4.10606750 5.16623450 5.26908030 5.61634160 5.15476500 6.13876410 5.61644000 5.14963680 4.39511400 -------------------------------------------------------------------------------------------------------- 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 98913. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 419. 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 1105 Maximum index for augmentation-charges 486 (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 : 537 total energy-change (2. order) : 0.2395672E+02 (-0.2123814E+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 = 154.93829319 -Hartree energ DENC = -271.04389883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.29140440 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = -0.00448163 eigenvalues EBANDS = -95.43702756 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23.95672463 eV energy without entropy = 23.96120626 energy(sigma->0) = 23.95821851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 507 total energy-change (2. order) :-0.4101226E+02 (-0.3913297E+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 = 154.93829319 -Hartree energ DENC = -271.04389883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.29140440 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00458018 eigenvalues EBANDS = -136.45834459 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -17.05553059 eV energy without entropy = -17.06011077 energy(sigma->0) = -17.05705731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.4065403E+01 (-0.4062117E+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 = 154.93829319 -Hartree energ DENC = -271.04389883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.29140440 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00580687 eigenvalues EBANDS = -140.52497475 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.12093406 eV energy without entropy = -21.12674093 energy(sigma->0) = -21.12286968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1072926E+00 (-0.1072667E+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 = 154.93829319 -Hartree energ DENC = -271.04389883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.29140440 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579795 eigenvalues EBANDS = -140.63225838 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.22822661 eV energy without entropy = -21.23402455 energy(sigma->0) = -21.23015926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1131324E-02 (-0.1131319E-02) number of electron 8.9999989 magnetization 3.7356542 augmentation part 0.2624852 magnetization 2.7520037 Broyden mixing: rms(total) = 0.16176E+01 rms(broyden)= 0.16173E+01 rms(prec ) = 0.19379E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -271.04389883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.29140440 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579795 eigenvalues EBANDS = -140.63338970 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.22935793 eV energy without entropy = -21.23515588 energy(sigma->0) = -21.23129058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) : 0.1461341E+02 (-0.4065564E+01) number of electron 8.9999987 magnetization 2.4861618 augmentation part 0.2421420 magnetization 1.4807986 Broyden mixing: rms(total) = 0.70556E+00 rms(broyden)= 0.70520E+00 rms(prec ) = 0.84567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -295.01916087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 42.28411886 PAW double counting = 264.36651877 -265.14945258 entropy T*S EENTRO = 0.00579798 eigenvalues EBANDS = -117.85690567 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.61594548 eV energy without entropy = -6.62174346 energy(sigma->0) = -6.61787814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 507 total energy-change (2. order) :-0.1237473E+02 (-0.1048407E+01) number of electron 8.9999987 magnetization 1.7397040 augmentation part 0.2244070 magnetization 0.7460820 Broyden mixing: rms(total) = 0.40307E+00 rms(broyden)= 0.40300E+00 rms(prec ) = 0.46193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 0.9156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -306.16108019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 32.35021454 PAW double counting = 393.42136764 -394.30211360 entropy T*S EENTRO = 0.00579805 eigenvalues EBANDS = -109.05800019 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.99067572 eV energy without entropy = -18.99647377 energy(sigma->0) = -18.99260840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 510 total energy-change (2. order) :-0.2760405E+01 (-0.4552202E-01) number of electron 8.9999988 magnetization 1.1458279 augmentation part 0.2224603 magnetization 0.1560610 Broyden mixing: rms(total) = 0.23918E+00 rms(broyden)= 0.23917E+00 rms(prec ) = 0.27558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 1.8015 1.0417 0.6541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -310.10982652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.91086828 PAW double counting = 484.68192650 -485.52279663 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -105.47018797 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.75108024 eV energy without entropy = -21.75687831 energy(sigma->0) = -21.75301293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.2562294E+01 (-0.1167228E+00) number of electron 8.9999988 magnetization 1.0417205 augmentation part 0.2185665 magnetization 0.0556536 Broyden mixing: rms(total) = 0.43811E-01 rms(broyden)= 0.43775E-01 rms(prec ) = 0.63975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 1.9701 1.2222 0.8626 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -313.93221890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.01798493 PAW double counting = 565.87464201 -566.72761520 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -102.30510361 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.31337461 eV energy without entropy = -24.31917273 energy(sigma->0) = -24.31530732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2708526E+00 (-0.8717771E-02) number of electron 8.9999988 magnetization 1.0216281 augmentation part 0.2181914 magnetization 0.0367163 Broyden mixing: rms(total) = 0.21514E-01 rms(broyden)= 0.21503E-01 rms(prec ) = 0.40096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 1.8928 1.3703 0.8227 0.8227 0.6238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -314.82090893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.84632368 PAW double counting = 575.23989427 -576.09266218 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -101.51581023 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.58422723 eV energy without entropy = -24.59002535 energy(sigma->0) = -24.58615994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.3229698E-01 (-0.1358157E-02) number of electron 8.9999988 magnetization 0.9909001 augmentation part 0.2178645 magnetization 0.0063481 Broyden mixing: rms(total) = 0.14730E-01 rms(broyden)= 0.14728E-01 rms(prec ) = 0.30230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 1.9640 1.9640 1.1352 0.9597 0.6972 0.6237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -315.33230384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.83607483 PAW double counting = 571.57322937 -572.42399429 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -101.02846643 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.61652421 eV energy without entropy = -24.62232233 energy(sigma->0) = -24.61845692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.8212212E-01 (-0.8004475E-02) number of electron 8.9999988 magnetization 0.9859131 augmentation part 0.2176137 magnetization 0.0015610 Broyden mixing: rms(total) = 0.73331E-02 rms(broyden)= 0.73305E-02 rms(prec ) = 0.15310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 2.4094 2.4094 1.2290 0.8930 0.8523 0.6175 0.6678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -316.36887002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.80499154 PAW double counting = 563.45946232 -564.31171048 entropy T*S EENTRO = 0.00579808 eigenvalues EBANDS = -100.04145580 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.69864633 eV energy without entropy = -24.70444441 energy(sigma->0) = -24.70057903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1135999E-01 (-0.1063522E-02) number of electron 8.9999988 magnetization 0.9956980 augmentation part 0.2174305 magnetization 0.0115247 Broyden mixing: rms(total) = 0.52311E-02 rms(broyden)= 0.52293E-02 rms(prec ) = 0.11730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.8321 2.2442 1.1549 1.1549 0.8063 0.8063 0.6485 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -316.67555823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.80743848 PAW double counting = 563.28972609 -564.14180583 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -99.74874294 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.71000632 eV energy without entropy = -24.71580439 energy(sigma->0) = -24.71193901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) :-0.1289432E-01 (-0.5927339E-03) number of electron 8.9999988 magnetization 1.0071801 augmentation part 0.2173105 magnetization 0.0230528 Broyden mixing: rms(total) = 0.35637E-02 rms(broyden)= 0.35630E-02 rms(prec ) = 0.79957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 3.2476 2.3306 1.4541 1.4541 0.9058 0.9058 0.7125 0.6530 0.5979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -316.88589043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.80253594 PAW double counting = 562.69825142 -563.55008426 entropy T*S EENTRO = 0.00579808 eigenvalues EBANDS = -99.54664942 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.72290064 eV energy without entropy = -24.72869872 energy(sigma->0) = -24.72483333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.7803556E-02 (-0.4103981E-03) number of electron 8.9999988 magnetization 1.0043103 augmentation part 0.2172421 magnetization 0.0201629 Broyden mixing: rms(total) = 0.19361E-02 rms(broyden)= 0.19354E-02 rms(prec ) = 0.43117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 4.4886 2.7156 1.9927 1.3688 1.0166 0.9002 0.9002 0.7347 0.6367 0.6009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -317.01310803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.79637080 PAW double counting = 562.18098588 -563.03236868 entropy T*S EENTRO = 0.00579809 eigenvalues EBANDS = -99.42152030 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.73070419 eV energy without entropy = -24.73650229 energy(sigma->0) = -24.73263689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.5598740E-02 (-0.9478297E-04) number of electron 8.9999988 magnetization 1.0004282 augmentation part 0.2172316 magnetization 0.0162898 Broyden mixing: rms(total) = 0.12521E-02 rms(broyden)= 0.12517E-02 rms(prec ) = 0.28483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 5.3093 2.9052 2.0430 1.3567 1.0642 0.9144 0.9144 0.8335 0.7182 0.6042 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -317.02717317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.79112338 PAW double counting = 562.82811282 -563.67927789 entropy T*S EENTRO = 0.00579810 eigenvalues EBANDS = -99.40802421 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.73630293 eV energy without entropy = -24.74210103 energy(sigma->0) = -24.73823563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3217708E-02 (-0.2830552E-04) number of electron 8.9999988 magnetization 0.9985257 augmentation part 0.2172215 magnetization 0.0144027 Broyden mixing: rms(total) = 0.95181E-03 rms(broyden)= 0.95165E-03 rms(prec ) = 0.17852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 5.9611 3.2929 2.0553 2.0553 1.3693 1.0753 0.9095 0.9095 0.6050 0.6263 0.7372 0.7030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -317.02845023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.78748071 PAW double counting = 563.18236670 -564.03359870 entropy T*S EENTRO = 0.00579810 eigenvalues EBANDS = -99.40625525 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.73952064 eV energy without entropy = -24.74531874 energy(sigma->0) = -24.74145334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.1278958E-02 (-0.9583377E-05) number of electron 8.9999988 magnetization 0.9992313 augmentation part 0.2172171 magnetization 0.0151244 Broyden mixing: rms(total) = 0.39392E-03 rms(broyden)= 0.39385E-03 rms(prec ) = 0.82737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7581 6.6932 3.7430 2.4824 2.0762 1.3716 1.1019 0.9227 0.9227 0.8836 0.7418 0.6029 0.6285 0.6842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 154.93829319 -Hartree energ DENC = -317.01561498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.78480467 PAW double counting = 563.13521744 -563.98660348 entropy T*S EENTRO = 0.00579811 eigenvalues EBANDS = -99.41753939 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.74079960 eV energy without entropy = -24.74659771 energy(sigma->0) = -24.74273230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) ---------------------------------------