test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR in vasputils-0.0.12 vs test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR in vasputils-0.1.1

- old
+ new

@@ -1,1337 +1,1337 @@ - vasp.5.2.12 11Nov11 complex - - executed on LinuxIFC date 2012.10.04 01:06:21 - running on 1 nodes - distr: one band on 1 nodes, 1 groups + vasp.5.2.12 11Nov11 complex + + executed on LinuxIFC date 2012.10.04 01:06:21 + running on 1 nodes + distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- - INCAR: - POTCAR: PAW_PBE Mg_sv 12Apr2007 - POTCAR: PAW_PBE Mg_sv 12Apr2007 - VRHFIN =Mg: p6s2 - LEXCH = PE - EATOM = 1728.4457 eV, 127.0372 Ry - - TITEL = PAW_PBE Mg_sv 12Apr2007 - LULTRA = F use ultrasoft PP ? - IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 0.000 partial core radius - POMASS = 24.305; ZVAL = 10.000 mass and valenz - RCORE = 1.700 outmost cutoff radius - RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) - ENMAX = 495.223; ENMIN = 371.417 eV - RCLOC = 1.506 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 980.156 - RMAX = 1.743 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.781 radius for radial grids - RDEPT = 1.300 core radius for aug-charge - - Atomic configuration - 5 entries - n l j E occ. - 1 0 0.50 -1259.6230 2.0000 - 2 0 0.50 -79.8442 2.0000 - 3 0 0.50 -4.7055 2.0000 - 2 1 1.50 -46.6121 6.0000 - 3 2 1.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 0 -79.8442259 23 1.200 - 0 -4.7054661 23 1.700 - 1 -46.6121068 23 1.500 - 1 6.8029130 23 1.500 - 2 -1.3605826 23 1.700 - 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 - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 5 - number of lm-projection operators is LMMAX = 13 - + INCAR: + POTCAR: PAW_PBE Mg_sv 12Apr2007 + POTCAR: PAW_PBE Mg_sv 12Apr2007 + VRHFIN =Mg: p6s2 + LEXCH = PE + EATOM = 1728.4457 eV, 127.0372 Ry + + TITEL = PAW_PBE Mg_sv 12Apr2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 24.305; ZVAL = 10.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) + ENMAX = 495.223; ENMIN = 371.417 eV + RCLOC = 1.506 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 980.156 + RMAX = 1.743 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.781 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 5 entries + n l j E occ. + 1 0 0.50 -1259.6230 2.0000 + 2 0 0.50 -79.8442 2.0000 + 3 0 0.50 -4.7055 2.0000 + 2 1 1.50 -46.6121 6.0000 + 3 2 1.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -79.8442259 23 1.200 + 0 -4.7054661 23 1.700 + 1 -46.6121068 23 1.500 + 1 6.8029130 23 1.500 + 2 -1.3605826 23 1.700 + 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 + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + - ----------------------------------------------------------------------------- + ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | 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) + Optimization of the real space projectors (new method) - maximal supplied QI-value = 22.11 - optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry - Optimized for a Real-space Cutoff 1.02 Angstroem + maximal supplied QI-value = 22.11 + optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry + Optimized for a Real-space Cutoff 1.02 Angstroem - l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) - 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 - 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 - 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 - 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 - 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 - PAW_PBE Mg_sv 12Apr2007 : - energy of atom 1 EATOM=-1728.4457 - kinetic energy error for atom= 0.1108 (will be added to EATOM!!) - - - POSCAR: Mg - positions in direct lattice - velocities in cartesian coordinates - exchange correlation table for LEXCH = 8 - RHO(1)= 0.500 N(1) = 2000 - RHO(2)= 100.500 N(2) = 4000 - + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 + 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 + 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 + 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 + 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 + PAW_PBE Mg_sv 12Apr2007 : + energy of atom 1 EATOM=-1728.4457 + kinetic energy error for atom= 0.1108 (will be added to EATOM!!) + + + POSCAR: Mg + positions in direct lattice + velocities in cartesian coordinates + 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 0.333 0.667 0.250- - 2 0.667 0.333 0.750- - - LATTYP: Found a hexagonal cell. - ALAT = 2.5743441388 - C/A-ratio = 3.0610332666 + ion position nearest neighbor table + 1 0.333 0.667 0.250- + 2 0.667 0.333 0.750- - Lattice vectors: + LATTYP: Found a hexagonal cell. + ALAT = 2.5743441388 + C/A-ratio = 3.0610332666 + + Lattice vectors: + + A1 = ( 2.5743441389, 0.0000000000, 0.0000000000) + A2 = ( -1.2871720694, 2.2294474223, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 7.8801530485) + Subroutine PRICEL returns: + Original cell was already a primitive cell. - A1 = ( 2.5743441389, 0.0000000000, 0.0000000000) - A2 = ( -1.2871720694, 2.2294474223, 0.0000000000) - A3 = ( 0.0000000000, 0.0000000000, 7.8801530485) - Subroutine PRICEL returns: - Original cell was already a primitive cell. - Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a - hexagonal supercell. + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. - Subroutine GETGRP returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial point group operations. + Subroutine GETGRP returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. + The point group associated with its full space group is D_6h. Analysis of symmetry for dynamics (positions and initial velocities): - Subroutine DYNSYM returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial space group operations - (whereof 12 operations were pure point group operations) - and found also 1 'primitive' translations + Subroutine DYNSYM returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial space group operations + (whereof 12 operations were pure point group operations) + and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. + The point group associated with its full space group is D_6h. Analysis of magnetic symmetry: - Subroutine MAGSYM returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial space group operations - (whereof 12 operations were pure point group operations) - and found also 1 'primitive' translations + Subroutine MAGSYM returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial space group operations + (whereof 12 operations were pure point group operations) + and found also 1 'primitive' translations The magnetic configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. - - - KPOINTS: Automatic mesh + The point group associated with its full space group is D_6h. + + + KPOINTS: Automatic mesh Automatic generation of k-mesh. - - Subroutine IBZKPT returns following result: - =========================================== - - Found 1 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + -------------------------------------------------------------------------------------------------------- - Dimension of arrays: - k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 15 - number of dos NEDOS = 301 number of ions NIONS = 2 - non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 - total plane-waves NPLWV = 24000 - max r-space proj IRMAX = 2391 max aug-charges IRDMAX= 5392 - dimension x,y,z NGX = 20 NGY = 20 NGZ = 60 - dimension x,y,z NGXF= 36 NGYF= 36 NGZF= 108 - support grid NGXF= 36 NGYF= 36 NGZF= 108 - ions per type = 2 - NGX,Y,Z is equivalent to a cutoff of 12.92, 12.92, 12.66 a.u. - NGXF,Y,Z is equivalent to a cutoff of 23.25, 23.25, 22.78 a.u. + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 15 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 24000 + max r-space proj IRMAX = 2391 max aug-charges IRDMAX= 5392 + dimension x,y,z NGX = 20 NGY = 20 NGZ = 60 + dimension x,y,z NGXF= 36 NGYF= 36 NGZF= 108 + support grid NGXF= 36 NGYF= 36 NGZF= 108 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.92, 12.92, 12.66 a.u. + NGXF,Y,Z is equivalent to a cutoff of 23.25, 23.25, 22.78 a.u. - I would recommend the setting: - dimension x,y,z NGX = 19 NGY = 19 NGZ = 57 - SYSTEM = Untitled (VASP) - POSCAR = Mg + I would recommend the setting: + dimension x,y,z NGX = 19 NGY = 19 NGZ = 57 + SYSTEM = Untitled (VASP) + POSCAR = Mg - Startparameter for this run: - NWRITE = 2 write-flag & timer - PREC = high 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 - METAGGA= F non-selfconsistent MetaGGA calc. + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = high 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 + METAGGA= F non-selfconsistent MetaGGA calc. - Electronic Relaxation 1 - ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.69 4.69 14.37*2*pi/ulx,y,z - ENINI = 500.0 initial cutoff - ENAUG = 980.2 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= 0 Vosko Wilk Nusair interpolation - ROPT = -0.00040 - Ionic relaxation - EDIFFG = -.2E-01 stopping-criterion for IOM - NSW = 100 number of steps for IOM - NBLOCK = 1; KBLOCK = 100 inner block; outer block - IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 1 steps in history (QN), initial steepest desc. (CG) - ISIF = 3 stress and relaxation - IWAVPR = 11 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 + Electronic Relaxation 1 + ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.69 4.69 14.37*2*pi/ulx,y,z + ENINI = 500.0 initial cutoff + ENAUG = 980.2 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= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00040 + Ionic relaxation + EDIFFG = -.2E-01 stopping-criterion for IOM + NSW = 100 number of steps for IOM + NBLOCK = 1; KBLOCK = 100 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 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 =****** mass= -0.151E-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 + 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 =****** mass= -0.151E-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 = 24.30 - Ionic Valenz - ZVAL = 10.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 - virtual crystal weights - VCA = 1.00 - NELECT = 20.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down + Mass of Ions in am + POMASS = 24.30 + Ionic Valenz + ZVAL = 10.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 20.0000 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 = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus - Electronic relaxation 2 (details) - IALGO = 38 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= T 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 + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= T 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 - Intra band minimization: - WEIMIN = 0.0010 energy-eigenvalue tresh-hold - EBREAK = 0.17E-06 absolut break condition - DEPER = 0.30 relativ break condition + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.17E-06 absolut break condition + DEPER = 0.30 relativ break condition - TIME = 0.40 timestep for ELM + TIME = 0.40 timestep for ELM - volume/ion in A,a.u. = 22.61 152.60 - Fermi-wavevector in a.u.,A,eV,Ry = 1.247246 2.356953 21.165518 1.555622 - Thomas-Fermi vector in A = 2.381387 - - Write flags - LWAVE = T write WAVECAR - LCHARG = T 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) + volume/ion in A,a.u. = 22.61 152.60 + Fermi-wavevector in a.u.,A,eV,Ry = 1.247246 2.356953 21.165518 1.555622 + Thomas-Fermi vector in A = 2.381387 + + Write flags + LWAVE = T write WAVECAR + LCHARG = T 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) - 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 + 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= 0 Vosko Wilk Nusair interpolation - LHFCALC = F Hartree Fock is set to - LHFONE = F Hartree Fock one center treatment - AEXX = 0.0000 exact exchange contribution + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 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 - RTIME = 0.100 relaxation time in fs + 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 + RTIME = 0.100 relaxation time in fs - 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 + 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 -------------------------------------------------------------------------------------------------------- - conjugate gradient relaxation of ions - 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 5 - real space projection scheme for non local part - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Gauss-broadening in eV SIGMA = 0.10 + conjugate gradient relaxation of ions + 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 5 + real space projection scheme for non local part + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- - energy-cutoff : 500.00 - volume of cell : 45.23 - direct lattice vectors reciprocal lattice vectors - 2.574344139 0.000000000 0.000000000 0.388448454 0.224270819 0.000000000 - -1.287172069 2.229447422 0.000000000 0.000000000 0.448541639 0.000000000 - 0.000000000 0.000000000 7.880153049 0.000000000 0.000000000 0.126901089 + energy-cutoff : 500.00 + volume of cell : 45.23 + direct lattice vectors reciprocal lattice vectors + 2.574344139 0.000000000 0.000000000 0.388448454 0.224270819 0.000000000 + -1.287172069 2.229447422 0.000000000 0.000000000 0.448541639 0.000000000 + 0.000000000 0.000000000 7.880153049 0.000000000 0.000000000 0.126901089 - length of vectors - 2.574344139 2.574344139 7.880153049 0.448541639 0.448541639 0.126901089 + length of vectors + 2.574344139 2.574344139 7.880153049 0.448541639 0.448541639 0.126901089 - - k-points in units of 2pi/SCALE and weight: Automatic mesh - 0.00000000 0.00000000 0.00000000 1.000 - - k-points in reciprocal lattice and weights: Automatic mesh - 0.00000000 0.00000000 0.00000000 1.000 - - position of ions in fractional coordinates (direct lattice) - 0.33333334 0.66666669 0.25000000 - 0.66666663 0.33333331 0.75000000 - - position of ions in cartesian coordinates (Angst): - 0.00000000 1.48629833 1.97003826 - 1.28717199 0.74314910 5.91011479 - + + k-points in units of 2pi/SCALE and weight: Automatic mesh + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: Automatic mesh + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.33333334 0.66666669 0.25000000 + 0.66666663 0.33333331 0.75000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 1.48629833 1.97003826 + 1.28717199 0.74314910 5.91011479 + -------------------------------------------------------------------------------------------------------- - k-point 1 : 0.00000.00000.0000 plane waves: 1133 + k-point 1 : 0.00000.00000.0000 plane waves: 1133 - maximum and minimum number of plane-waves per node : 1133 1133 + maximum and minimum number of plane-waves per node : 1133 1133 - maximum number of plane-waves: 1133 - maximum index in each direction: - IXMAX= 4 IYMAX= 4 IZMAX= 14 - IXMIN= -4 IYMIN= -4 IZMIN= -14 + maximum number of plane-waves: 1133 + maximum index in each direction: + IXMAX= 4 IYMAX= 4 IZMAX= 14 + IXMIN= -4 IYMIN= -4 IZMIN= -14 - NGX is ok and might be reduce to 18 - NGY is ok and might be reduce to 18 - NGZ is ok and might be reduce to 58 + NGX is ok and might be reduce to 18 + NGY is ok and might be reduce to 18 + NGZ is ok and might be reduce to 58 - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) + 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 on root node 48301. kBytes + total amount of memory used by VASP on root node 48301. kBytes ======================================================================== - base : 30000. kBytes - nonlr-proj: 602. kBytes - fftplans : 4956. kBytes - grid : 12155. kBytes - one-center: 32. kBytes - wavefun : 556. kBytes - - Broyden mixing: mesh for mixing (old mesh) - NGX = 9 NGY = 9 NGZ = 29 - (NGX = 36 NGY = 36 NGZ =108) - gives a total of 2349 points + base : 30000. kBytes + nonlr-proj: 602. kBytes + fftplans : 4956. kBytes + grid : 12155. kBytes + one-center: 32. kBytes + wavefun : 556. kBytes + + Broyden mixing: mesh for mixing (old mesh) + NGX = 9 NGY = 9 NGZ = 29 + (NGX = 36 NGY = 36 NGZ =108) + gives a total of 2349 points - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 20.0000000 magnetization 2.0000000 - keeping initial charge density in first step + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 20.0000000 magnetization 2.0000000 + keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- - Maximum index for non-local projection operator 2283 - Maximum index for augmentation-charges 5055 (set IRDMAX) + Maximum index for non-local projection operator 2283 + Maximum index for augmentation-charges 5055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- - First call to EWALD: gamma= 0.497 - Maximum number of real-space cells 4x 4x 2 - Maximum number of reciprocal cells 2x 2x 5 + First call to EWALD: gamma= 0.497 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 - FEWALD: cpu time 0.00: real time 0.00 + FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- - POTLOK: cpu time 0.82: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.56: real time 0.41 - DOS: cpu time 0.00: real time 0.00 - -------------------------------------------- - LOOP: cpu time 2.42: real time 0.78 + POTLOK: cpu time 0.82: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.56: real time 0.41 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 2.42: real time 0.78 - eigenvalue-minimisations : 76 - total energy-change (2. order) : 0.2138910E+03 (-0.1440434E+04) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 76 + total energy-change (2. order) : 0.2138910E+03 (-0.1440434E+04) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1371.34301400 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.85856121 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -567.89869057 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = 213.89096031 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1371.34301400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.85856121 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -567.89869057 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = 213.89096031 eV - energy without entropy = 213.89096031 energy(sigma->0) = 213.89096031 + energy without entropy = 213.89096031 energy(sigma->0) = 213.89096031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- - EDDAV: cpu time 1.54: real time 0.40 - DOS: cpu time 0.00: real time 0.00 - -------------------------------------------- - LOOP: cpu time 1.56: real time 0.40 + EDDAV: cpu time 1.54: real time 0.40 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 1.56: real time 0.40 - eigenvalue-minimisations : 74 - total energy-change (2. order) :-0.1990587E+03 (-0.1985958E+03) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 74 + total energy-change (2. order) :-0.1990587E+03 (-0.1985958E+03) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1371.34301400 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.85856121 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.04867062 - eigenvalues EBANDS = -766.90873241 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = 14.83224785 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1371.34301400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.85856121 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.04867062 + eigenvalues EBANDS = -766.90873241 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = 14.83224785 eV - energy without entropy = 14.88091847 energy(sigma->0) = 14.85658316 + energy without entropy = 14.88091847 energy(sigma->0) = 14.85658316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- - EDDAV: cpu time 2.22: real time 0.56 - DOS: cpu time 0.00: real time 0.00 - -------------------------------------------- - LOOP: cpu time 2.24: real time 0.57 + EDDAV: cpu time 2.22: real time 0.56 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 2.24: real time 0.57 - eigenvalue-minimisations : 113 - total energy-change (2. order) :-0.2782848E+02 (-0.2691331E+02) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 113 + total energy-change (2. order) :-0.2782848E+02 (-0.2691331E+02) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1371.34301400 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.85856121 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -794.78588558 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -12.99623470 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1371.34301400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.85856121 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -794.78588558 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -12.99623470 eV - energy without entropy = -12.99623470 energy(sigma->0) = -12.99623470 + energy without entropy = -12.99623470 energy(sigma->0) = -12.99623470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- - EDDAV: cpu time 1.32: real time 0.34 - DOS: cpu time 0.00: real time 0.00 - -------------------------------------------- - LOOP: cpu time 1.34: real time 0.34 + EDDAV: cpu time 1.32: real time 0.34 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 1.34: real time 0.34 - eigenvalue-minimisations : 60 - total energy-change (2. order) :-0.7910055E+00 (-0.7910048E+00) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.7910055E+00 (-0.7910048E+00) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1371.34301400 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.85856121 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -795.57689103 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -13.78724015 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1371.34301400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.85856121 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -795.57689103 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -13.78724015 eV - energy without entropy = -13.78724015 energy(sigma->0) = -13.78724015 + energy without entropy = -13.78724015 energy(sigma->0) = -13.78724015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- - EDDAV: cpu time 1.61: real time 0.40 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.21: real time 0.05 - MIXING: cpu time 0.02: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.86: real time 0.47 + EDDAV: cpu time 1.61: real time 0.40 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.21: real time 0.05 + MIXING: cpu time 0.02: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.86: real time 0.47 - eigenvalue-minimisations : 76 - total energy-change (2. order) :-0.1443408E-01 (-0.1443407E-01) - number of electron 19.9999943 magnetization 0.7562821 - augmentation part 6.0734237 magnetization 0.7379276 + eigenvalue-minimisations : 76 + total energy-change (2. order) :-0.1443408E-01 (-0.1443407E-01) + number of electron 19.9999943 magnetization 0.7562821 + augmentation part 6.0734237 magnetization 0.7379276 - Broyden mixing: - rms(total) = 0.14578E+01 rms(broyden)= 0.14557E+01 - rms(prec ) = 0.15071E+01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.14578E+01 rms(broyden)= 0.14557E+01 + rms(prec ) = 0.15071E+01 + weight for this iteration 100.00 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1371.34301400 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.85856121 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -795.59132511 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -13.80167423 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1371.34301400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.85856121 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -795.59132511 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -13.80167423 eV - energy without entropy = -13.80167423 energy(sigma->0) = -13.80167423 + energy without entropy = -13.80167423 energy(sigma->0) = -13.80167423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- - POTLOK: cpu time 0.34: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.46: real time 0.38 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.01: real time 0.01 - -------------------------------------------- - LOOP: cpu time 2.05: real time 0.81 + POTLOK: cpu time 0.34: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.46: real time 0.38 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 2.05: real time 0.81 - eigenvalue-minimisations : 67 - total energy-change (2. order) :-0.1763138E+00 (-0.5650667E-01) - number of electron 19.9999943 magnetization 0.4113716 - augmentation part 6.1203566 magnetization 0.4120825 + eigenvalue-minimisations : 67 + total energy-change (2. order) :-0.1763138E+00 (-0.5650667E-01) + number of electron 19.9999943 magnetization 0.4113716 + augmentation part 6.1203566 magnetization 0.4120825 - Broyden mixing: - rms(total) = 0.63492E+00 rms(broyden)= 0.63481E+00 - rms(prec ) = 0.67603E+00 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.63492E+00 rms(broyden)= 0.63481E+00 + rms(prec ) = 0.67603E+00 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 0.7054 - 0.7054 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7054 + 0.7054 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1383.69985785 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.20046709 - PAW double counting = 2449.66181323 -2622.24662483 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -789.05581812 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -13.97798807 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1383.69985785 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.20046709 + PAW double counting = 2449.66181323 -2622.24662483 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -789.05581812 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -13.97798807 eV - energy without entropy = -13.97798807 energy(sigma->0) = -13.97798807 + energy without entropy = -13.97798807 energy(sigma->0) = -13.97798807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- - POTLOK: cpu time 0.34: real time 0.34 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 1.30: real time 0.34 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.02: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.90: real time 0.77 + POTLOK: cpu time 0.34: real time 0.34 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 1.30: real time 0.34 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.02: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.90: real time 0.77 - eigenvalue-minimisations : 60 - total energy-change (2. order) :-0.2891433E+00 (-0.1465888E-01) - number of electron 19.9999943 magnetization -0.0917974 - augmentation part 6.1104436 magnetization -0.0510213 + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.2891433E+00 (-0.1465888E-01) + number of electron 19.9999943 magnetization -0.0917974 + augmentation part 6.1104436 magnetization -0.0510213 - Broyden mixing: - rms(total) = 0.17340E+00 rms(broyden)= 0.17325E+00 - rms(prec ) = 0.23840E+00 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.17340E+00 rms(broyden)= 0.17325E+00 + rms(prec ) = 0.23840E+00 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.0703 - 1.4543 0.6863 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0703 + 1.4543 0.6863 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1388.74934493 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.18770760 - PAW double counting = 2476.55176789 -2647.08055725 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -786.33873714 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26713140 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1388.74934493 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.18770760 + PAW double counting = 2476.55176789 -2647.08055725 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -786.33873714 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26713140 eV - energy without entropy = -14.26713140 energy(sigma->0) = -14.26713140 + energy without entropy = -14.26713140 energy(sigma->0) = -14.26713140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- - POTLOK: cpu time 0.39: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.31: real time 0.34 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.02: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.97: real time 0.77 + POTLOK: cpu time 0.39: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.31: real time 0.34 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.02: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.97: real time 0.77 - eigenvalue-minimisations : 60 - total energy-change (2. order) : 0.1207966E-01 (-0.1687649E-01) - number of electron 19.9999943 magnetization -0.0713984 - augmentation part 6.1262775 magnetization -0.0653736 + eigenvalue-minimisations : 60 + total energy-change (2. order) : 0.1207966E-01 (-0.1687649E-01) + number of electron 19.9999943 magnetization -0.0713984 + augmentation part 6.1262775 magnetization -0.0653736 - Broyden mixing: - rms(total) = 0.66602E-01 rms(broyden)= 0.66489E-01 - rms(prec ) = 0.75038E-01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.66602E-01 rms(broyden)= 0.66489E-01 + rms(prec ) = 0.75038E-01 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.0418 - 1.7318 0.7621 0.6314 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0418 + 1.7318 0.7621 0.6314 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1398.82261220 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.50872943 - PAW double counting = 2529.31134770 -2695.76333646 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -780.65121263 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.25505175 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1398.82261220 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.50872943 + PAW double counting = 2529.31134770 -2695.76333646 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -780.65121263 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.25505175 eV - energy without entropy = -14.25505175 energy(sigma->0) = -14.25505175 + energy without entropy = -14.25505175 energy(sigma->0) = -14.25505175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- - POTLOK: cpu time 0.48: real time 0.34 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 1.57: real time 0.41 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.02: real time 0.01 - -------------------------------------------- - LOOP: cpu time 2.32: real time 0.84 + POTLOK: cpu time 0.48: real time 0.34 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 1.57: real time 0.41 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.02: real time 0.01 + -------------------------------------------- + LOOP: cpu time 2.32: real time 0.84 - eigenvalue-minimisations : 76 - total energy-change (2. order) :-0.7711571E-02 (-0.1097602E-02) - number of electron 19.9999943 magnetization -0.0253312 - augmentation part 6.1305560 magnetization -0.0278383 + eigenvalue-minimisations : 76 + total energy-change (2. order) :-0.7711571E-02 (-0.1097602E-02) + number of electron 19.9999943 magnetization -0.0253312 + augmentation part 6.1305560 magnetization -0.0278383 - Broyden mixing: - rms(total) = 0.18781E-01 rms(broyden)= 0.18595E-01 - rms(prec ) = 0.25010E-01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.18781E-01 rms(broyden)= 0.18595E-01 + rms(prec ) = 0.25010E-01 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.1290 - 2.0467 1.1194 0.6526 0.6975 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1290 + 2.0467 1.1194 0.6526 0.6975 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1400.30821659 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.55293538 - PAW double counting = 2535.52656675 -2701.43480984 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -779.76127144 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26276332 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1400.30821659 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.55293538 + PAW double counting = 2535.52656675 -2701.43480984 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -779.76127144 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26276332 eV - energy without entropy = -14.26276332 energy(sigma->0) = -14.26276332 + energy without entropy = -14.26276332 energy(sigma->0) = -14.26276332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- - POTLOK: cpu time 0.35: real time 0.34 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 1.30: real time 0.34 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.02: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.93: real time 0.77 + POTLOK: cpu time 0.35: real time 0.34 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 1.30: real time 0.34 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.02: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.93: real time 0.77 - eigenvalue-minimisations : 60 - total energy-change (2. order) :-0.2001184E-02 (-0.1457792E-03) - number of electron 19.9999943 magnetization 0.0032391 - augmentation part 6.1343142 magnetization 0.0016199 + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.2001184E-02 (-0.1457792E-03) + number of electron 19.9999943 magnetization 0.0032391 + augmentation part 6.1343142 magnetization 0.0016199 - Broyden mixing: - rms(total) = 0.83418E-02 rms(broyden)= 0.82898E-02 - rms(prec ) = 0.11722E-01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.83418E-02 rms(broyden)= 0.82898E-02 + rms(prec ) = 0.11722E-01 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.1609 - 2.0490 1.4009 0.9959 0.6931 0.6655 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1609 + 2.0490 1.4009 0.9959 0.6931 0.6655 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1400.93865660 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56837521 - PAW double counting = 2536.83411374 -2702.57711089 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -779.31351838 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26476450 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1400.93865660 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56837521 + PAW double counting = 2536.83411374 -2702.57711089 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -779.31351838 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26476450 eV - energy without entropy = -14.26476450 energy(sigma->0) = -14.26476450 + energy without entropy = -14.26476450 energy(sigma->0) = -14.26476450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- - POTLOK: cpu time 0.44: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.29: real time 0.34 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 2.00: real time 0.77 + POTLOK: cpu time 0.44: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.29: real time 0.34 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 2.00: real time 0.77 - eigenvalue-minimisations : 60 - total energy-change (2. order) :-0.6890346E-03 (-0.1351697E-03) - number of electron 19.9999943 magnetization 0.0045985 - augmentation part 6.1356604 magnetization 0.0034133 + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.6890346E-03 (-0.1351697E-03) + number of electron 19.9999943 magnetization 0.0045985 + augmentation part 6.1356604 magnetization 0.0034133 - Broyden mixing: - rms(total) = 0.37224E-02 rms(broyden)= 0.37067E-02 - rms(prec ) = 0.52092E-02 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.37224E-02 rms(broyden)= 0.37067E-02 + rms(prec ) = 0.52092E-02 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.2062 - 1.9603 1.9603 1.1683 0.7861 0.6607 0.7014 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2062 + 1.9603 1.9603 1.1683 0.7861 0.6607 0.7014 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1401.10767224 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56840423 - PAW double counting = 2535.54989288 -2701.34754372 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -779.09056710 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26545354 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1401.10767224 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56840423 + PAW double counting = 2535.54989288 -2701.34754372 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -779.09056710 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26545354 eV - energy without entropy = -14.26545354 energy(sigma->0) = -14.26545354 + energy without entropy = -14.26545354 energy(sigma->0) = -14.26545354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- - POTLOK: cpu time 0.52: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.15: real time 0.31 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.94: real time 0.74 + POTLOK: cpu time 0.52: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.15: real time 0.31 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.94: real time 0.74 - eigenvalue-minimisations : 52 - total energy-change (2. order) :-0.1249383E-03 (-0.2290032E-04) - number of electron 19.9999943 magnetization 0.0009028 - augmentation part 6.1364666 magnetization 0.0015750 + eigenvalue-minimisations : 52 + total energy-change (2. order) :-0.1249383E-03 (-0.2290032E-04) + number of electron 19.9999943 magnetization 0.0009028 + augmentation part 6.1364666 magnetization 0.0015750 - Broyden mixing: - rms(total) = 0.20906E-02 rms(broyden)= 0.20661E-02 - rms(prec ) = 0.24757E-02 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.20906E-02 rms(broyden)= 0.20661E-02 + rms(prec ) = 0.24757E-02 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.2806 - 2.2140 2.2140 1.3967 1.0459 0.6518 0.7210 0.7210 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2806 + 2.2140 2.2140 1.3967 1.0459 0.6518 0.7210 0.7210 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1401.18649671 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56828317 - PAW double counting = 2534.69460669 -2700.54520653 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -778.95879751 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26557847 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1401.18649671 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56828317 + PAW double counting = 2534.69460669 -2700.54520653 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -778.95879751 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26557847 eV - energy without entropy = -14.26557847 energy(sigma->0) = -14.26557847 + energy without entropy = -14.26557847 energy(sigma->0) = -14.26557847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- - POTLOK: cpu time 0.70: real time 0.34 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 1.03: real time 0.27 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 2.01: real time 0.71 + POTLOK: cpu time 0.70: real time 0.34 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 1.03: real time 0.27 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 2.01: real time 0.71 - eigenvalue-minimisations : 44 - total energy-change (2. order) :-0.3983716E-04 (-0.5094553E-05) - number of electron 19.9999943 magnetization 0.0000315 - augmentation part 6.1365866 magnetization 0.0001137 + eigenvalue-minimisations : 44 + total energy-change (2. order) :-0.3983716E-04 (-0.5094553E-05) + number of electron 19.9999943 magnetization 0.0000315 + augmentation part 6.1365866 magnetization 0.0001137 - Broyden mixing: - rms(total) = 0.85083E-03 rms(broyden)= 0.84906E-03 - rms(prec ) = 0.89941E-03 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.85083E-03 rms(broyden)= 0.84906E-03 + rms(prec ) = 0.89941E-03 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.3679 - 3.1216 2.2954 1.6000 1.1798 0.7577 0.6812 0.6812 0.6265 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3679 + 3.1216 2.2954 1.6000 1.1798 0.7577 0.6812 0.6812 0.6265 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1401.19055983 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56704824 - PAW double counting = 2534.06133564 -2699.96048846 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -778.90498632 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26561831 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1401.19055983 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56704824 + PAW double counting = 2534.06133564 -2699.96048846 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -778.90498632 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26561831 eV - energy without entropy = -14.26561831 energy(sigma->0) = -14.26561831 + energy without entropy = -14.26561831 energy(sigma->0) = -14.26561831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- - POTLOK: cpu time 0.39: real time 0.34 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 1.02: real time 0.27 - DOS: cpu time 0.00: real time 0.00 - CHARGE: cpu time 0.20: real time 0.05 - MIXING: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 1.69: real time 0.71 + POTLOK: cpu time 0.39: real time 0.34 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 1.02: real time 0.27 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.20: real time 0.05 + MIXING: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 1.69: real time 0.71 - eigenvalue-minimisations : 44 - total energy-change (2. order) :-0.1205016E-04 (-0.7062341E-06) - number of electron 19.9999943 magnetization -0.0000117 - augmentation part 6.1366123 magnetization 0.0000351 + eigenvalue-minimisations : 44 + total energy-change (2. order) :-0.1205016E-04 (-0.7062341E-06) + number of electron 19.9999943 magnetization -0.0000117 + augmentation part 6.1366123 magnetization 0.0000351 - Broyden mixing: - rms(total) = 0.13846E-03 rms(broyden)= 0.13719E-03 - rms(prec ) = 0.16603E-03 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.13846E-03 rms(broyden)= 0.13719E-03 + rms(prec ) = 0.16603E-03 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.3193 - 3.1799 2.2959 1.6102 1.1855 0.8733 0.7552 0.6937 0.6543 0.6256 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3193 + 3.1799 2.2959 1.6102 1.1855 0.8733 0.7552 0.6937 0.6543 0.6256 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1401.18968110 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56672896 - PAW double counting = 2533.92955969 -2699.84013195 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -778.89413838 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26563036 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1401.18968110 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56672896 + PAW double counting = 2533.92955969 -2699.84013195 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -778.89413838 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26563036 eV - energy without entropy = -14.26563036 energy(sigma->0) = -14.26563036 + energy without entropy = -14.26563036 energy(sigma->0) = -14.26563036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- - POTLOK: cpu time 0.67: real time 0.34 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 0.82: real time 0.22 - DOS: cpu time 0.00: real time 0.00 - -------------------------------------------- - LOOP: cpu time 1.53: real time 0.59 + POTLOK: cpu time 0.67: real time 0.34 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 0.82: real time 0.22 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 1.53: real time 0.59 - eigenvalue-minimisations : 30 - total energy-change (2. order) :-0.2922229E-06 (-0.4413892E-07) - number of electron 19.9999943 magnetization -0.0000117 - augmentation part 6.1366123 magnetization 0.0000351 + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2922229E-06 (-0.4413892E-07) + number of electron 19.9999943 magnetization -0.0000117 + augmentation part 6.1366123 magnetization 0.0000351 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 64.14934580 - Ewald energy TEWEN = -1321.65710969 - -1/2 Hartree DENC = -1401.18978380 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 132.56668301 - PAW double counting = 2533.92989100 -2699.84152006 - entropy T*S EENTRO = 0.00000000 - eigenvalues EBANDS = -778.89293322 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -14.26563065 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 64.14934580 + Ewald energy TEWEN = -1321.65710969 + -1/2 Hartree DENC = -1401.18978380 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 132.56668301 + PAW double counting = 2533.92989100 -2699.84152006 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -778.89293322 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -14.26563065 eV - energy without entropy = -14.26563065 energy(sigma->0) = -14.26563065 + energy without entropy = -14.26563065 energy(sigma->0) = -14.26563065 -------------------------------------------------------------------------------------------------------- - average (electrostatic) potential at core - the test charge radii are 0.7298 - (the norm of the test charge is 1.0000) - 1 -46.6583 2 -46.6583 - - - - E-fermi : -2.4448 XC(G=0): -8.3260 alpha+bet : -7.2533 + average (electrostatic) potential at core + the test charge radii are 0.7298 + (the norm of the test charge is 1.0000) + 1 -46.6583 2 -46.6583 + + + + E-fermi : -2.4448 XC(G=0): -8.3260 alpha+bet : -7.2533 - spin component 1 + spin component 1 - k-point 1 : 0.0000 0.0000 0.0000 - band No. band energies occupation - 1 -72.6973 1.00000 - 2 -72.6932 1.00000 - 3 -39.5215 1.00000 - 4 -39.5205 1.00000 - 5 -39.3326 1.00000 - 6 -39.3326 1.00000 - 7 -39.3316 1.00000 - 8 -39.3316 1.00000 - 9 -4.5381 1.00000 - 10 -3.1474 1.00000 - 11 -0.7409 0.00000 - 12 4.3829 0.00000 - 13 5.9228 0.00000 - 14 15.0861 0.00000 - 15 17.0489 0.00000 + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -72.6973 1.00000 + 2 -72.6932 1.00000 + 3 -39.5215 1.00000 + 4 -39.5205 1.00000 + 5 -39.3326 1.00000 + 6 -39.3326 1.00000 + 7 -39.3316 1.00000 + 8 -39.3316 1.00000 + 9 -4.5381 1.00000 + 10 -3.1474 1.00000 + 11 -0.7409 0.00000 + 12 4.3829 0.00000 + 13 5.9228 0.00000 + 14 15.0861 0.00000 + 15 17.0489 0.00000 - 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CHARGE: cpu time 0.20: real time 0.05 - FORLOC: cpu time 0.03: real time 0.01 - FORNL : cpu time 0.62: real time 0.16 - STRESS: cpu time 1.65: real time 0.42 - FORHAR: cpu time 0.14: real time 0.04 - MIXING: cpu time 0.03: real time 0.01 + CHARGE: cpu time 0.20: real time 0.05 + FORLOC: cpu time 0.03: real time 0.01 + FORNL : cpu time 0.62: real time 0.16 + STRESS: cpu time 1.65: real time 0.42 + FORHAR: cpu time 0.14: real time 0.04 + MIXING: cpu time 0.03: real time 0.01 - FORCE on cell =-STRESS in cart. coord. units (eV): - Direction XX YY ZZ XY YZ ZX - -------------------------------------------------------------------------------------- - Alpha Z 64.14935 64.14935 64.14935 - Ewald -142.94691 -142.94691 -1035.76384 0.00000 0.00000 0.00000 - Hartree 696.52077 696.52077 8.14705 0.00000 0.00000 0.00000 - E(xc) -140.78322 -140.78325 -141.29753 -0.00002 0.00000 0.00000 - Local -596.93491 -596.93490 985.76218 0.00001 0.00000 0.00000 - n-local -435.78869 -435.78871 -426.73558 -0.00002 0.00000 0.00000 - 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FORCES acting on ions - electron-ion (+dipol) ewald-force non-local-force convergence-correction - ----------------------------------------------------------------------------------------------- - 0.410E-05 -.144E-03 0.638E-11 -.150E-07 -.182E-07 -.556E-13 -.720E-20 -.847E-20 0.265E-22 0.945E-13 -.663E-07 0.199E-12 - 0.241E-03 0.144E-03 -.101E-10 0.150E-07 0.182E-07 0.556E-13 0.445E-20 0.381E-20 0.662E-23 0.115E-06 0.663E-07 0.269E-12 - ----------------------------------------------------------------------------------------------- - 0.246E-03 -.695E-12 -.370E-11 0.276E-13 -.163E-13 0.000E+00 -.275E-20 -.466E-20 0.331E-22 0.115E-06 0.127E-10 0.468E-12 - - - POSITION TOTAL-FORCE (eV/Angst) - ----------------------------------------------------------------------------------- - 0.00000 1.48630 1.97004 0.000000 0.000000 0.000000 - 1.28717 0.74315 5.91011 0.000000 0.000000 0.000000 - ----------------------------------------------------------------------------------- - total drift: 0.000246 0.000000 0.000000 + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.410E-05 -.144E-03 0.638E-11 -.150E-07 -.182E-07 -.556E-13 -.720E-20 -.847E-20 0.265E-22 0.945E-13 -.663E-07 0.199E-12 + 0.241E-03 0.144E-03 -.101E-10 0.150E-07 0.182E-07 0.556E-13 0.445E-20 0.381E-20 0.662E-23 0.115E-06 0.663E-07 0.269E-12 + ----------------------------------------------------------------------------------------------- + 0.246E-03 -.695E-12 -.370E-11 0.276E-13 -.163E-13 0.000E+00 -.275E-20 -.466E-20 0.331E-22 0.115E-06 0.127E-10 0.468E-12 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 0.00000 1.48630 1.97004 0.000000 0.000000 0.000000 + 1.28717 0.74315 5.91011 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000246 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -14.265631 eV + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.265631 eV - energy without entropy= -14.265631 energy(sigma->0) = -14.265631 - + energy without entropy= -14.265631 energy(sigma->0) = -14.265631 + -------------------------------------------------------------------------------------------------------- - POTLOK: cpu time 0.42: real time 0.37 + POTLOK: cpu time 0.42: real time 0.37 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- - - reached required accuracy - stopping structural energy minimisation - writing wavefunctions - LOOP+: cpu time 32.37: real time 11.52 - 4ORBIT: cpu time 0.00: real time 0.00 + + reached required accuracy - stopping structural energy minimisation + writing wavefunctions + LOOP+: cpu time 32.37: real time 11.52 + 4ORBIT: cpu time 0.00: real time 0.00 - total amount of memory used by VASP on root node 48301. kBytes + total amount of memory used by VASP on root node 48301. kBytes ======================================================================== - base : 30000. kBytes - nonlr-proj: 602. kBytes - fftplans : 4956. kBytes - grid : 12155. kBytes - one-center: 32. kBytes - wavefun : 556. kBytes - + base : 30000. kBytes + nonlr-proj: 602. kBytes + fftplans : 4956. kBytes + grid : 12155. kBytes + one-center: 32. kBytes + wavefun : 556. kBytes - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 33.218 - User time (sec): 31.702 - System time (sec): 1.516 - Elapsed time (sec): 12.359 - - Maximum memory used (kb): 51680. - Average memory used (kb): 0. - - Minor page faults: 196854 - Major page faults: 0 - 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