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 2023.05.24 00:08:34 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 = 250 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.41 0.73 0.32 NPAR = 2 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Sn_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.610 0.647 0.347- 8 1.95 20 2.03 11 2.05 7 2.14 12 2.25 19 2.29 2 3.20 2 0.645 0.583 0.520- 10 1.95 9 1.98 7 2.01 12 2.02 1 3.20 3 0.157 0.072 0.453- 12 2.01 7 2.02 8 2.03 9 2.11 10 2.15 11 2.47 4 0.873 0.909 0.042- 16 2.03 13 2.04 15 2.10 14 2.12 17 2.19 18 2.20 5 0.360 0.401 0.973- 18 1.96 14 1.98 16 2.04 13 2.04 6 3.15 6 0.330 0.363 0.144- 19 1.95 15 1.97 13 2.10 16 2.10 17 2.14 5 3.15 7 0.815 0.823 0.440- 2 2.01 3 2.02 1 2.14 8 0.293 0.906 0.357- 1 1.95 3 2.03 9 0.351 0.869 0.542- 2 1.98 3 2.11 10 0.937 0.300 0.536- 2 1.95 3 2.15 11 0.884 0.315 0.357- 22 0.96 1 2.05 3 2.47 12 0.425 0.397 0.439- 3 2.01 2 2.02 1 2.25 13 0.547 0.185 0.056- 4 2.04 5 2.04 6 2.10 14 0.074 0.107 0.952- 5 1.98 4 2.12 15 0.031 0.074 0.140- 6 1.97 4 2.10 16 0.141 0.579 0.057- 4 2.03 5 2.04 6 2.10 17 0.636 0.690 0.128- 21 0.99 6 2.14 4 2.19 18 0.650 0.686 0.954- 5 1.96 4 2.20 19 0.446 0.425 0.244- 23 1.04 6 1.95 1 2.29 20 0.828 0.811 0.261- 1 2.03 21 0.722 0.790 0.170- 17 0.99 22 0.024 0.385 0.323- 11 0.96 23 0.628 0.543 0.235- 19 1.04 LATTYP: Found a simple tetragonal cell. ALAT = 4.7372700000 C/A-ratio = 3.8783434341 Lattice vectors: A1 = ( 4.7372700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.7372700000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3727600000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . 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 : 412.3165 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 position of ions in fractional coordinates (direct lattice) 0.609938920 0.647248570 0.346720140 0.644692190 0.583095400 0.519626480 0.156808590 0.071805160 0.452658480 0.872564000 0.909368270 0.042248820 0.359908720 0.401242060 0.972940120 0.329851690 0.363460080 0.143938320 0.814633170 0.822776220 0.440495170 0.292591080 0.906386010 0.357026740 0.351078060 0.868786770 0.541515570 0.936761230 0.300109140 0.536000810 0.883690180 0.315423530 0.356726050 0.424511090 0.396674170 0.439023490 0.546950840 0.185071690 0.055873980 0.073690880 0.107338810 0.952491150 0.030761690 0.074438780 0.140346810 0.140614540 0.579025170 0.056642340 0.636299540 0.690399520 0.127843700 0.649865810 0.686448120 0.954122880 0.446210840 0.424669530 0.244432280 0.827614230 0.811323420 0.261454750 0.721626650 0.789697700 0.169633330 0.023588280 0.385499100 0.323389390 0.628446950 0.543018280 0.235133070 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000 Length of vectors 0.070364014 0.070364014 0.054428404 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.070364 0.000000 0.000000 2.000000 0.000000 0.070364 0.000000 2.000000 0.070364 0.070364 0.000000 2.000000 -0.070364 0.070364 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100 number of dos NEDOS = 301 number of ions NIONS = 23 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 51840 max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814 dimension x,y,z NGX = 24 NGY = 24 NGZ = 90 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180 support grid NGXF= 48 NGYF= 48 NGZF= 180 ions per type = 6 13 4 NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 250; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.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 = 118.71 16.00 1.00 Ionic Valenz ZVAL = 14.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 166.0000 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 = 0.25E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 17.93 120.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284 Thomas-Fermi vector in A = 2.344431 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 17 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 : 412.32 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.07036401 0.00000000 0.00000000 0.222 0.00000000 0.07036401 0.00000000 0.222 0.07036401 0.07036401 0.00000000 0.222 -0.07036401 0.07036401 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.60993892 0.64724857 0.34672014 0.64469219 0.58309540 0.51962648 0.15680859 0.07180516 0.45265848 0.87256400 0.90936827 0.04224882 0.35990872 0.40124206 0.97294012 0.32985169 0.36346008 0.14393832 0.81463317 0.82277622 0.44049517 0.29259108 0.90638601 0.35702674 0.35107806 0.86878677 0.54151557 0.93676123 0.30010914 0.53600081 0.88369018 0.31542353 0.35672605 0.42451109 0.39667417 0.43902349 0.54695084 0.18507169 0.05587398 0.07369088 0.10733881 0.95249115 0.03076169 0.07443878 0.14034681 0.14061454 0.57902517 0.05664234 0.63629954 0.69039952 0.12784370 0.64986581 0.68644812 0.95412288 0.44621084 0.42466953 0.24443228 0.82761423 0.81132342 0.26145475 0.72162665 0.78969770 0.16963333 0.02358828 0.38549910 0.32338939 0.62844695 0.54301828 0.23513307 position of ions in cartesian coordinates (Angst): 2.88944535 3.06619123 6.37020592 3.05408097 2.76228035 9.54697261 0.74284463 0.34016043 8.31658562 4.13357126 4.30792302 0.77622743 1.70498478 1.90079197 17.87559532 1.56259652 1.72180853 2.64454421 3.85913728 3.89771310 8.09311204 1.38608295 4.29379525 6.55956661 1.66315156 4.11567750 9.94913560 4.43769087 1.42169803 9.84781424 4.18627898 1.49424643 6.55404210 2.01102365 1.87915265 8.06607322 2.59105381 0.87673456 1.02655922 0.34909360 0.50849292 17.49989130 0.14572643 0.35263660 2.57855826 0.66612904 2.74299857 1.04067612 3.01432272 3.27060893 2.34884162 3.07858981 3.25189009 17.52987068 2.11382123 2.01177422 4.49089562 3.92063206 3.84345810 4.80364537 3.41854028 3.74101122 3.11663246 0.11174405 1.82621332 5.94155565 2.97712288 2.57242421 4.32004346 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485 maximum and minimum number of plane-waves per node : 7491 7480 maximum number of plane-waves: 7491 maximum index in each direction: IXMAX= 8 IYMAX= 7 IZMAX= 29 IXMIN= -8 IYMIN= -8 IZMIN= -29 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 36 to avoid them WARNING: aliasing errors must be expected set NGY to 32 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 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 87192. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3241. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 59 (NGX = 48 NGY = 48 NGZ =180) gives a total of 13275 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 166.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1353 Maximum index for augmentation-charges 2733 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.238 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 6 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2480318E+04 (-0.6416985E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20305.87927905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 713.64659556 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.02068156 eigenvalues EBANDS = 599.43773242 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2480.31783449 eV energy without entropy = 2480.33851605 energy(sigma->0) = 2480.32472835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.2114273E+04 (-0.2044510E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20305.87927905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 713.64659556 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.01324493 eigenvalues EBANDS = -1514.84312446 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.04441424 eV energy without entropy = 366.05765917 energy(sigma->0) = 366.04882921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1100 total energy-change (2. order) :-0.4689533E+03 (-0.4557419E+03) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20305.87927905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 713.64659556 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00841028 eigenvalues EBANDS = -1983.81812859 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.90893467 eV energy without entropy = -102.91734496 energy(sigma->0) = -102.91173810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.4304732E+02 (-0.4233824E+02) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20305.87927905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 713.64659556 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.01271433 eigenvalues EBANDS = -2026.86975237 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -145.95625441 eV energy without entropy = -145.96896874 energy(sigma->0) = -145.96049252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1669031E+01 (-0.1659344E+01) number of electron 165.9999998 magnetization augmentation part 56.3611271 magnetization Broyden mixing: rms(total) = 0.28417E+01 rms(broyden)= 0.28391E+01 rms(prec ) = 0.31585E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20305.87927905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 713.64659556 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.01199376 eigenvalues EBANDS = -2028.53806264 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.62528525 eV energy without entropy = -147.63727901 energy(sigma->0) = -147.62928317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2289449E+02 (-0.8462562E+01) number of electron 166.0000014 magnetization augmentation part 53.5700313 magnetization Broyden mixing: rms(total) = 0.10910E+01 rms(broyden)= 0.10884E+01 rms(prec ) = 0.11311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20480.54090782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.36521209 PAW double counting = 16114.91132024 -16346.32838562 entropy T*S EENTRO = 0.01385511 eigenvalues EBANDS = -1860.08983704 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.73079123 eV energy without entropy = -124.74464634 energy(sigma->0) = -124.73540960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2065631E+00 (-0.1067026E+01) number of electron 166.0000010 magnetization augmentation part 53.6294948 magnetization Broyden mixing: rms(total) = 0.67254E+00 rms(broyden)= 0.67243E+00 rms(prec ) = 0.70131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 1.1254 1.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20480.53316767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.86397594 PAW double counting = 17605.30453709 -17840.44357227 entropy T*S EENTRO = 0.02073289 eigenvalues EBANDS = -1856.08781216 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.93735436 eV energy without entropy = -124.95808725 energy(sigma->0) = -124.94426533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2386349E+00 (-0.1465953E+00) number of electron 166.0000009 magnetization augmentation part 53.7343078 magnetization Broyden mixing: rms(total) = 0.19582E+00 rms(broyden)= 0.19570E+00 rms(prec ) = 0.21995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.2941 0.9528 0.9528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20473.85609143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.21235891 PAW double counting = 19024.64267504 -19266.17807679 entropy T*S EENTRO = 0.01399130 eigenvalues EBANDS = -1855.47152829 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.69871943 eV energy without entropy = -124.71271073 energy(sigma->0) = -124.70338320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) : 0.6021337E-01 (-0.2390156E-01) number of electron 166.0000009 magnetization augmentation part 53.6380894 magnetization Broyden mixing: rms(total) = 0.54476E-01 rms(broyden)= 0.54372E-01 rms(prec ) = 0.65208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 2.3374 0.9558 0.9558 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20488.05109451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.80673803 PAW double counting = 19629.00486354 -19872.36838041 entropy T*S EENTRO = 0.01416736 eigenvalues EBANDS = -1839.98275190 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.63850606 eV energy without entropy = -124.65267342 energy(sigma->0) = -124.64322852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.5770704E-02 (-0.9182163E-02) number of electron 166.0000009 magnetization augmentation part 53.6280935 magnetization Broyden mixing: rms(total) = 0.46177E-01 rms(broyden)= 0.46107E-01 rms(prec ) = 0.54718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 2.3631 1.0371 1.0371 0.7252 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20492.61294407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.91532083 PAW double counting = 19658.77787051 -19902.54173084 entropy T*S EENTRO = 0.02098257 eigenvalues EBANDS = -1835.14172760 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64427677 eV energy without entropy = -124.66525934 energy(sigma->0) = -124.65127096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) : 0.4002356E-03 (-0.2047141E-02) number of electron 166.0000009 magnetization augmentation part 53.6037371 magnetization Broyden mixing: rms(total) = 0.29204E-01 rms(broyden)= 0.29152E-01 rms(prec ) = 0.35320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 2.1361 2.1361 0.8979 0.8979 0.7779 0.6027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20494.76172058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.97400421 PAW double counting = 19667.48079552 -19911.36247964 entropy T*S EENTRO = 0.01676678 eigenvalues EBANDS = -1832.92919463 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64387653 eV energy without entropy = -124.66064331 energy(sigma->0) = -124.64946546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1029486E-02 (-0.6104565E-03) number of electron 166.0000009 magnetization augmentation part 53.6082403 magnetization Broyden mixing: rms(total) = 0.13454E-01 rms(broyden)= 0.13430E-01 rms(prec ) = 0.19017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 2.4143 2.4143 0.9492 0.9492 0.8183 0.8183 0.4992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20498.59607738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.97121075 PAW double counting = 19650.78966921 -19894.97139584 entropy T*S EENTRO = 0.01887662 eigenvalues EBANDS = -1828.79514119 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64490602 eV energy without entropy = -124.66378264 energy(sigma->0) = -124.65119822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.6347706E-03 (-0.1410766E-03) number of electron 166.0000009 magnetization augmentation part 53.6105545 magnetization Broyden mixing: rms(total) = 0.66634E-02 rms(broyden)= 0.66599E-02 rms(prec ) = 0.11034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 2.4696 2.4696 1.0286 1.0286 1.0032 0.8369 0.8369 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20501.04106754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.96358073 PAW double counting = 19644.54104215 -19888.87101505 entropy T*S EENTRO = 0.01771864 eigenvalues EBANDS = -1826.19375153 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64554079 eV energy without entropy = -124.66325942 energy(sigma->0) = -124.65144700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.7848376E-03 (-0.7769997E-04) number of electron 166.0000009 magnetization augmentation part 53.6112751 magnetization Broyden mixing: rms(total) = 0.49522E-02 rms(broyden)= 0.49441E-02 rms(prec ) = 0.82863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 2.5124 2.5124 1.0353 1.0353 0.9609 0.9609 0.8385 0.8385 0.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20502.92107000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.97558527 PAW double counting = 19640.04915293 -19884.36997211 entropy T*S EENTRO = 0.01757079 eigenvalues EBANDS = -1824.33554432 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64632562 eV energy without entropy = -124.66389642 energy(sigma->0) = -124.65218256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6988331E-03 (-0.3009067E-04) number of electron 166.0000009 magnetization augmentation part 53.6105435 magnetization Broyden mixing: rms(total) = 0.31334E-02 rms(broyden)= 0.31277E-02 rms(prec ) = 0.55659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.8012 2.4408 1.8805 0.9778 0.9778 0.9897 0.9897 0.7531 0.7531 0.5028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20504.66136283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.99015044 PAW double counting = 19637.65505724 -19881.95711437 entropy T*S EENTRO = 0.01744293 eigenvalues EBANDS = -1822.62914967 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64702446 eV energy without entropy = -124.66446738 energy(sigma->0) = -124.65283877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.7957303E-03 (-0.2257872E-04) number of electron 166.0000009 magnetization augmentation part 53.6106589 magnetization Broyden mixing: rms(total) = 0.20196E-02 rms(broyden)= 0.20148E-02 rms(prec ) = 0.33607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 3.5107 2.3412 2.3412 1.0148 1.0148 0.8674 0.8674 0.9575 0.8279 0.5054 0.6517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20506.54624027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00178981 PAW double counting = 19634.47266510 -19878.74155258 entropy T*S EENTRO = 0.01760840 eigenvalues EBANDS = -1820.79004247 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64782019 eV energy without entropy = -124.66542859 energy(sigma->0) = -124.65368966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4040760E-03 (-0.8804203E-05) number of electron 166.0000009 magnetization augmentation part 53.6107325 magnetization Broyden mixing: rms(total) = 0.13702E-02 rms(broyden)= 0.13688E-02 rms(prec ) = 0.18622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 4.2684 2.4180 2.4180 1.3780 1.2326 1.0044 1.0044 0.8761 0.8761 0.5048 0.7590 0.6590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20507.69331075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00723605 PAW double counting = 19633.87500386 -19878.12825810 entropy T*S EENTRO = 0.01751148 eigenvalues EBANDS = -1819.66435862 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64822426 eV energy without entropy = -124.66573574 energy(sigma->0) = -124.65406142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.2147606E-03 (-0.5015968E-05) number of electron 166.0000009 magnetization augmentation part 53.6107573 magnetization Broyden mixing: rms(total) = 0.90577E-03 rms(broyden)= 0.90482E-03 rms(prec ) = 0.10696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 5.2937 2.5436 2.4660 2.0785 1.0742 0.9272 0.9272 0.9450 0.9450 0.5051 0.7700 0.7700 0.6951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20508.36238786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00950368 PAW double counting = 19635.31964235 -19879.55633114 entropy T*S EENTRO = 0.01745859 eigenvalues EBANDS = -1819.01427645 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64843902 eV energy without entropy = -124.66589762 energy(sigma->0) = -124.65425856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4664269E-04 (-0.7639405E-06) number of electron 166.0000009 magnetization augmentation part 53.6109168 magnetization Broyden mixing: rms(total) = 0.46009E-03 rms(broyden)= 0.45986E-03 rms(prec ) = 0.52515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 5.9977 2.8214 2.4802 2.0224 1.2182 1.0139 1.0139 0.9772 0.9772 0.8699 0.8699 0.5050 0.7055 0.7055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20508.56385942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00919349 PAW double counting = 19635.81464249 -19880.05075576 entropy T*S EENTRO = 0.01750288 eigenvalues EBANDS = -1818.81316117 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64848567 eV energy without entropy = -124.66598855 energy(sigma->0) = -124.65431996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1136241E-04 (-0.5501710E-06) number of electron 166.0000009 magnetization augmentation part 53.6109433 magnetization Broyden mixing: rms(total) = 0.17450E-03 rms(broyden)= 0.17402E-03 rms(prec ) = 0.20497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5893 6.3737 2.9177 2.4225 2.1292 1.4178 1.1177 0.9423 0.9423 0.9877 0.9877 0.5050 0.8436 0.8436 0.7046 0.7046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20508.63338879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00953907 PAW double counting = 19636.15549201 -19880.39081893 entropy T*S EENTRO = 0.01749443 eigenvalues EBANDS = -1818.74476663 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64849703 eV energy without entropy = -124.66599146 energy(sigma->0) = -124.65432851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2441520E-05 (-0.1996914E-06) number of electron 166.0000009 magnetization augmentation part 53.6109433 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 4373.61443462 -Hartree energ DENC = -20508.64380707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 727.00969780 PAW double counting = 19636.17835178 -19880.41475066 entropy T*S EENTRO = 0.01751980 eigenvalues EBANDS = -1818.73346293 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -124.64849947 eV energy without entropy = -124.66601927 energy(sigma->0) = -124.65433940 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0894 0.7215 0.5201 (the norm of the test charge is 1.0000) 1-105.0952 2-104.9962 3-104.6435 4-105.6097 5-105.9523 6-106.1175 7 -73.2672 8 -72.4649 9 -72.7737 10 -72.7319 11 -73.6410 12 -73.1217 13 -74.2489 14 -73.7497 15 -73.3972 16 -74.2786 17 -74.3974 18 -73.5649 19 -75.1111 20 -33.8380 21 -38.2996 22 -38.0023 23 -38.6098 E-fermi : 0.8855 XC(G=0): -7.5593 alpha+bet : -7.8883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.2506 2.00000 2 -21.0698 2.00000 3 -21.0014 2.00000 4 -20.8568 2.00000 5 -20.6012 2.00000 6 -20.5459 2.00000 7 -20.5040 2.00000 8 -20.4580 2.00000 9 -20.3852 2.00000 10 -20.3333 2.00000 11 -20.2851 2.00000 12 -20.2505 2.00000 13 -20.2110 2.00000 14 -20.0314 2.00000 15 -20.0253 2.00000 16 -20.0096 2.00000 17 -19.9738 2.00000 18 -19.9602 2.00000 19 -19.7003 2.00000 20 -19.6194 2.00000 21 -19.5239 2.00000 22 -19.4855 2.00000 23 -19.4539 2.00000 24 -19.4408 2.00000 25 -19.3670 2.00000 26 -19.3210 2.00000 27 -19.2928 2.00000 28 -19.0875 2.00000 29 -19.0788 2.00000 30 -18.9562 2.00000 31 -18.8865 2.00000 32 -18.2819 2.00000 33 -17.6409 2.00000 34 -17.4494 2.00000 35 -16.8129 2.00000 36 -16.5648 2.00000 37 -16.0044 2.00000 38 -15.8433 2.00000 39 -15.5394 2.00000 40 -15.2651 2.00000 41 -15.1984 2.00000 42 -14.9157 2.00000 43 -14.2394 2.00000 44 -8.1116 2.00000 45 -7.3582 2.00000 46 -6.7848 2.00000 47 -6.0924 2.00000 48 -5.5657 2.00000 49 -5.2328 2.00000 50 -4.6752 2.00000 51 -4.2467 2.00000 52 -3.7678 2.00000 53 -3.6884 2.00000 54 -3.3121 2.00000 55 -3.1623 2.00000 56 -2.7898 2.00000 57 -2.7295 2.00000 58 -2.6803 2.00000 59 -2.6460 2.00000 60 -2.5601 2.00000 61 -2.4267 2.00000 62 -2.3204 2.00000 63 -2.2524 2.00000 64 -2.0404 2.00000 65 -1.9353 2.00000 66 -1.7096 2.00000 67 -1.4099 2.00000 68 -1.3630 2.00000 69 -1.1976 2.00000 70 -1.1638 2.00000 71 -0.9316 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6.55957 -0.042660 -0.203571 -0.503484 1.66315 4.11568 9.94914 0.034899 -0.052364 0.230465 4.43769 1.42170 9.84781 0.088612 -0.060351 0.299115 4.18628 1.49425 6.55404 -0.282175 -0.155524 0.102132 2.01102 1.87915 8.06607 0.026674 0.408751 -0.532631 2.59105 0.87673 1.02656 -0.175181 0.222372 -0.062739 0.34909 0.50849 17.49989 -0.008057 -0.005102 0.057605 0.14573 0.35264 2.57856 0.176419 0.156868 0.191097 0.66613 2.74300 1.04068 0.137866 -0.058028 -0.115388 3.01432 3.27061 2.34884 0.028850 -0.048325 -0.059465 3.07859 3.25189 17.52987 0.114182 0.152546 0.100948 2.11382 2.01177 4.49090 1.045553 0.391665 0.713536 3.92063 3.84346 4.80365 -0.754124 -0.761480 0.914803 3.41854 3.74101 3.11663 0.031182 0.075078 0.286703 0.11174 1.82621 5.94156 1.025283 -0.220533 -0.489492 2.97712 2.57242 4.32004 -0.977238 -0.753483 -0.263003 ----------------------------------------------------------------------------------- total drift: 0.006884 -0.002711 0.054223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -124.6484994715 eV energy without entropy= -124.6660192677 energy(sigma->0) = -124.65433940 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 17.1 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.846 0.846 10.126 11.818 2 0.874 0.919 10.131 11.925 3 0.784 0.849 10.169 11.802 4 0.780 0.827 10.161 11.769 5 0.882 0.898 10.118 11.898 6 0.823 0.875 10.162 11.860 7 1.260 2.867 0.004 4.130 8 1.269 2.815 0.004 4.087 9 1.275 2.768 0.004 4.047 10 1.273 2.773 0.004 4.050 11 1.265 2.880 0.010 4.156 12 1.260 2.855 0.003 4.118 13 1.259 2.865 0.003 4.128 14 1.278 2.759 0.004 4.041 15 1.270 2.797 0.003 4.071 16 1.260 2.863 0.003 4.127 17 1.254 2.906 0.008 4.168 18 1.277 2.756 0.003 4.037 19 1.267 2.868 0.009 4.144 20 0.126 0.000 0.000 0.126 21 0.148 0.006 0.000 0.155 22 0.161 0.006 0.000 0.168 23 0.137 0.005 0.000 0.142 -------------------------------------------------- tot 22.03 42.00 60.93 124.96 total amount of memory used by VASP MPI-rank0 87192. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3241. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 79.454 User time (sec): 63.062 System time (sec): 16.392 Elapsed time (sec): 79.781 Maximum memory used (kb): 549736. Average memory used (kb): N/A Minor page faults: 189275 Major page faults: 0 Voluntary context switches: 1150