vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex executed on CrayXC-Intel date 2017.08.21 13:34:07 running on 96 total cores distrk: each k-point on 24 cores, 4 groups distr: one band on NCORES_PER_BAND= 6 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Zn 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You have enabled k-point parallelism (KPAR>1). | | This developmental code was originally written by Paul Kent at ORNL, | | and carefully double checked in Vienna. | | GW as well as linear response parallelism added by Martijn Marsman | | and Georg Kresse. | | Carefully verify results versus KPAR=1. | | Report problems to Paul Kent and Vienna. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Zn 06Sep2000 VRHFIN =Zn: d10 p2 LEXCH = PE EATOM = 1748.8345 eV, 128.5357 Ry TITEL = PAW_PBE Zn 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 65.390; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) ENMAX = 276.723; ENMIN = 207.542 eV RCLOC = 1.828 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 575.892 DEXC = 0.000 RMAX = 2.347 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.324 radius for radial grids RDEPT = 1.788 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -9524.6913 2.0000 2 0 0.50 -1158.1882 2.0000 2 1 1.50 -1003.8506 6.0000 3 0 0.50 -129.2194 2.0000 3 1 1.50 -83.3890 6.0000 3 2 2.50 -10.1410 10.0000 4 0 0.50 -5.9785 2.0000 4 1 0.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -10.1410010 23 2.300 2 -11.5015836 23 2.300 0 -5.9785163 23 2.300 0 1.1858015 23 2.300 1 -2.7211652 23 2.300 1 13.2444212 23 2.300 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 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry Optimized for a Real-space Cutoff 1.39 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 8 11.376 46.356 0.27E-03 0.53E-04 0.10E-06 2 8 11.376 41.843 0.28E-03 0.56E-04 0.10E-06 0 9 11.376 48.958 0.76E-04 0.12E-03 0.19E-06 0 9 11.376 32.776 0.72E-04 0.11E-03 0.18E-06 1 9 11.376 17.787 0.48E-03 0.13E-03 0.16E-06 1 9 11.376 14.435 0.43E-03 0.12E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry Optimized for a Real-space Cutoff 1.00 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 11.387 20.381 0.39E-03 0.13E-02 0.15E-06 0 7 11.387 15.268 0.42E-03 0.14E-02 0.17E-06 1 6 11.387 5.964 0.41E-03 0.11E-02 0.17E-06 1 6 11.387 5.382 0.39E-03 0.87E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry Optimized for a Real-space Cutoff 1.16 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 11.310 187.594 0.35E-03 0.37E-03 0.44E-07 0 8 11.310 164.243 0.34E-03 0.37E-03 0.44E-07 1 7 11.310 67.533 0.33E-03 0.37E-03 0.88E-07 1 7 11.310 50.729 0.32E-03 0.36E-03 0.86E-07 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- PAW_PBE Zn 06Sep2000 : energy of atom 1 EATOM=-1748.8345 kinetic energy error for atom= 0.0029 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0224 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) POSCAR: Zn O positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 14 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.750- 57 2.15 57 2.15 58 2.15 56 2.15 2 0.500 0.500 0.781- 58 2.15 58 2.15 59 2.15 57 2.15 3 0.500 0.500 0.094- 41 2.15 41 2.15 45 2.15 39 2.15 4 0.000 0.000 0.812- 59 2.15 59 2.15 60 2.15 58 2.15 5 0.000 0.000 0.062- 45 2.15 45 2.15 47 2.15 41 2.15 6 0.000 0.000 0.125- 39 2.15 39 2.15 44 2.15 41 2.15 7 0.000 0.000 0.875- 61 2.15 61 2.15 62 2.15 60 2.15 8 0.500 0.500 0.906- 62 2.15 62 2.15 49 2.15 61 2.15 9 0.500 0.500 0.031- 47 2.15 47 2.15 43 2.15 45 2.15 10 0.000 0.000 0.938- 49 2.15 49 2.15 64 2.15 62 2.15 11 0.500 0.500 0.969- 64 2.15 64 2.15 43 2.15 49 2.15 12 0.500 0.500 0.844- 60 2.15 60 2.15 61 2.15 59 2.15 13 0.500 0.500 0.719- 56 2.15 56 2.15 57 2.15 55 2.15 14 0.000 0.000 0.312- 38 2.15 38 2.15 40 2.15 37 2.15 15 0.500 0.500 0.156- 44 2.15 44 2.15 48 2.15 39 2.15 16 0.000 0.000 0.375- 34 2.15 34 2.15 37 2.15 35 2.15 17 0.500 0.500 0.406- 35 2.15 35 2.15 36 2.15 34 2.15 18 0.500 0.500 0.281- 40 2.15 40 2.15 42 2.15 38 2.15 19 0.000 0.000 0.438- 36 2.15 36 2.15 33 2.15 35 2.15 20 0.500 0.500 0.469- 33 2.15 33 2.15 50 2.15 36 2.15 21 0.000 0.000 0.250- 42 2.15 42 2.15 46 2.15 40 2.15 22 0.000 0.000 0.500- 50 2.15 50 2.15 51 2.15 33 2.15 23 0.500 0.500 0.531- 51 2.15 51 2.15 52 2.15 50 2.15 24 0.500 0.500 0.219- 46 2.15 46 2.15 48 2.15 42 2.15 25 0.000 0.000 0.562- 52 2.15 52 2.15 53 2.15 51 2.15 26 0.500 0.500 0.594- 53 2.15 53 2.15 54 2.15 52 2.15 27 0.000 0.000 0.188- 48 2.15 48 2.15 44 2.15 46 2.15 28 0.000 0.000 0.625- 54 2.15 54 2.15 63 2.15 53 2.15 29 0.500 0.500 0.656- 63 2.15 63 2.15 54 2.15 55 2.15 30 0.500 0.500 0.344- 37 2.15 37 2.15 38 2.15 34 2.15 31 0.000 0.000 0.688- 55 2.15 55 2.15 63 2.15 56 2.15 32 0.000 0.000 0.000- 43 2.15 43 2.15 64 2.15 47 2.15 33 0.750 0.000 0.469- 20 2.15 20 2.15 22 2.15 19 2.15 34 0.250 0.500 0.375- 16 2.15 16 2.15 30 2.15 17 2.15 35 0.750 0.000 0.406- 17 2.15 17 2.15 19 2.15 16 2.15 36 0.250 0.500 0.438- 19 2.15 19 2.15 20 2.15 17 2.15 37 0.750 0.000 0.344- 30 2.15 30 2.15 14 2.15 16 2.15 38 0.250 0.500 0.312- 14 2.15 14 2.15 30 2.15 18 2.15 39 0.250 0.500 0.125- 6 2.15 6 2.15 15 2.15 3 2.15 40 0.750 0.000 0.281- 18 2.15 18 2.15 21 2.15 14 2.15 41 0.750 0.000 0.094- 3 2.15 3 2.15 6 2.15 5 2.15 42 0.250 0.500 0.250- 21 2.15 21 2.15 24 2.15 18 2.15 43 0.250 0.500 0.000- 32 2.15 32 2.15 9 2.15 11 2.15 44 0.750 0.000 0.156- 15 2.15 15 2.15 27 2.15 6 2.15 45 0.250 0.500 0.062- 5 2.15 5 2.15 9 2.15 3 2.15 46 0.750 0.000 0.219- 24 2.15 24 2.15 27 2.15 21 2.15 47 0.750 0.000 0.031- 9 2.15 9 2.15 32 2.15 5 2.15 48 0.250 0.500 0.188- 27 2.15 27 2.15 15 2.15 24 2.15 49 0.250 0.500 0.938- 10 2.15 10 2.15 11 2.15 8 2.15 50 0.250 0.500 0.500- 22 2.15 22 2.15 23 2.15 20 2.15 51 0.750 0.000 0.531- 23 2.15 23 2.15 25 2.15 22 2.15 52 0.250 0.500 0.562- 25 2.15 25 2.15 26 2.15 23 2.15 53 0.750 0.000 0.594- 26 2.15 26 2.15 28 2.15 25 2.15 54 0.250 0.500 0.625- 28 2.15 28 2.15 29 2.15 26 2.15 55 0.250 0.500 0.688- 31 2.15 31 2.15 13 2.15 29 2.15 56 0.750 0.000 0.719- 13 2.15 13 2.15 31 2.15 1 2.15 57 0.250 0.500 0.750- 1 2.15 1 2.15 13 2.15 2 2.15 58 0.750 0.000 0.781- 2 2.15 2 2.15 4 2.15 1 2.15 59 0.250 0.500 0.812- 4 2.15 4 2.15 12 2.15 2 2.15 60 0.750 0.000 0.844- 12 2.15 12 2.15 4 2.15 7 2.15 61 0.250 0.500 0.875- 7 2.15 7 2.15 12 2.15 8 2.15 62 0.750 0.000 0.906- 8 2.15 8 2.15 10 2.15 7 2.15 63 0.750 0.000 0.656- 29 2.15 29 2.15 31 2.15 28 2.15 64 0.750 0.000 0.969- 11 2.15 11 2.15 32 2.15 10 2.15 LATTYP: Found a simple orthorhombic cell. ALAT = 3.5065124364 B/A-ratio = 1.4158315706 C/A-ratio = 16.0000000001 Lattice vectors: A1 = ( 0.0000000000, -3.5065124364, 0.0000000000) A2 = ( -4.9646310102, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, -56.1041989827) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. The point group associated with its full space group is C_2v. 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 orthorhombic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. The point group associated with its full space group is C_2v. Subroutine INISYM returns: Found 4 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Automatically generated k-point mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 3 -1.000000 180.000000 0.000000 0.000000 1.000000 -0.500000 -0.500000 -0.531250 4 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 -0.500000 -0.531250 Subroutine IBZKPT returns following result: =========================================== Found 16 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.166667 0.000000 0.000000 2.000000 0.333333 0.000000 0.000000 2.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.166667 0.000000 2.000000 0.166667 0.166667 0.000000 4.000000 0.333333 0.166667 0.000000 4.000000 0.500000 0.166667 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.166667 0.333333 0.000000 4.000000 0.333333 0.333333 0.000000 4.000000 0.500000 0.333333 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.166667 0.500000 0.000000 2.000000 0.333333 0.500000 0.000000 2.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033571 0.000000 0.000000 2.000000 0.067142 0.000000 0.000000 2.000000 0.100712 0.000000 0.000000 1.000000 0.000000 0.047531 0.000000 2.000000 0.033571 0.047531 0.000000 4.000000 0.067142 0.047531 0.000000 4.000000 0.100712 0.047531 0.000000 2.000000 0.000000 0.095061 0.000000 2.000000 0.033571 0.095061 0.000000 4.000000 0.067142 0.095061 0.000000 4.000000 0.100712 0.095061 0.000000 2.000000 0.000000 0.142592 0.000000 1.000000 0.033571 0.142592 0.000000 2.000000 0.067142 0.142592 0.000000 2.000000 0.100712 0.142592 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 348 number of dos NEDOS = 301 number of ions NIONS = 64 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 430080 max r-space proj IRMAX = 5001 max aug-charges IRDMAX= 1933 dimension x,y,z NGX = 28 NGY = 20 NGZ = 768 dimension x,y,z NGXF= 28 NGYF= 20 NGZF= 768 support grid NGXF= 28 NGYF= 20 NGZF= 768 ions per type = 32 16 16 NGX,Y,Z is equivalent to a cutoff of 9.38, 9.48, 22.76 a.u. NGXF,Y,Z is equivalent to a cutoff of 9.38, 9.48, 22.76 a.u. I would recommend the setting: dimension x,y,z NGX = 27 NGY = 19 NGZ = 307 SYSTEM = Name POSCAR = Zn O Startparameter for this run: NWRITE = 2 write-flag & timer PREC = single 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.05 6.39102.29*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = 0.1E-02 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 = 3 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 =****** mass= -0.563E-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 = 65.39 16.00 32.07 Ionic Valenz ZVAL = 12.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 576.0000 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 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 = 0.01 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.72E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 15.26 102.99 Fermi-wavevector in a.u.,A,eV,Ry = 1.372871 2.594350 25.643920 1.884775 Thomas-Fermi vector in A = 2.498439 Write flags LWAVE = F write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = T write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 10 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 Core level calculations are selected ICORELEVEL = 1 Exchange correlation treatment: GGA = PS GGA type LEXCH = 14 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 DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate 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 -------------------------------------------------------------------------------------------------------- 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 60 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) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 976.69 direct lattice vectors reciprocal lattice vectors 4.964631010 0.000000000 0.000000000 0.201424839 0.000000000 0.000000000 0.000000000 3.506512436 0.000000000 0.000000000 0.285183646 0.000000000 0.000000000 0.000000000 56.104198983 0.000000000 0.000000000 0.017823978 length of vectors 4.964631010 3.506512436 56.104198983 0.201424839 0.285183646 0.017823978 k-points in units of 2pi/SCALE and weight: Automatically generated k-point mesh 0.00000000 0.00000000 0.00000000 0.028 0.03357081 0.00000000 0.00000000 0.056 0.06714161 0.00000000 0.00000000 0.056 0.10071242 0.00000000 0.00000000 0.028 0.00000000 0.04753061 0.00000000 0.056 0.03357081 0.04753061 0.00000000 0.111 0.06714161 0.04753061 0.00000000 0.111 0.10071242 0.04753061 0.00000000 0.056 0.00000000 0.09506122 0.00000000 0.056 0.03357081 0.09506122 0.00000000 0.111 0.06714161 0.09506122 0.00000000 0.111 0.10071242 0.09506122 0.00000000 0.056 0.00000000 0.14259182 0.00000000 0.028 0.03357081 0.14259182 0.00000000 0.056 0.06714161 0.14259182 0.00000000 0.056 0.10071242 0.14259182 0.00000000 0.028 k-points in reciprocal lattice and weights: Automatically generated k-point mesh 0.00000000 0.00000000 0.00000000 0.028 0.16666667 0.00000000 0.00000000 0.056 0.33333333 0.00000000 0.00000000 0.056 0.50000000 0.00000000 0.00000000 0.028 0.00000000 0.16666667 0.00000000 0.056 0.16666667 0.16666667 0.00000000 0.111 0.33333333 0.16666667 0.00000000 0.111 0.50000000 0.16666667 0.00000000 0.056 0.00000000 0.33333333 0.00000000 0.056 0.16666667 0.33333333 0.00000000 0.111 0.33333333 0.33333333 0.00000000 0.111 0.50000000 0.33333333 0.00000000 0.056 0.00000000 0.50000000 0.00000000 0.028 0.16666667 0.50000000 0.00000000 0.056 0.33333333 0.50000000 0.00000000 0.056 0.50000000 0.50000000 0.00000000 0.028 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.75000000 0.50000000 0.50000000 0.78125000 0.50000000 0.50000000 0.09375000 0.00000000 0.00000000 0.81250000 0.00000000 0.00000000 0.06250000 0.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.87500000 0.50000000 0.50000000 0.90625000 0.50000000 0.50000000 0.03125000 0.00000000 0.00000000 0.93750000 0.50000000 0.50000000 0.96875000 0.50000000 0.50000000 0.84375000 0.50000000 0.50000000 0.71875000 0.00000000 0.00000000 0.31250000 0.50000000 0.50000000 0.15625000 0.00000000 0.00000000 0.37500000 0.50000000 0.50000000 0.40625000 0.50000000 0.50000000 0.28125000 0.00000000 0.00000000 0.43750000 0.50000000 0.50000000 0.46875000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.53125000 0.50000000 0.50000000 0.21875000 0.00000000 0.00000000 0.56250000 0.50000000 0.50000000 0.59375000 0.00000000 0.00000000 0.18750000 0.00000000 0.00000000 0.62500000 0.50000000 0.50000000 0.65625000 0.50000000 0.50000000 0.34375000 0.00000000 0.00000000 0.68750000 0.00000000 0.00000000 0.00000000 0.75000000 0.00000000 0.46875000 0.25000000 0.50000000 0.37500000 0.75000000 0.00000000 0.40625000 0.25000000 0.50000000 0.43750000 0.75000000 0.00000000 0.34375000 0.25000000 0.50000000 0.31250000 0.25000000 0.50000000 0.12500000 0.75000000 0.00000000 0.28125000 0.75000000 0.00000000 0.09375000 0.25000000 0.50000000 0.25000000 0.25000000 0.50000000 0.00000000 0.75000000 0.00000000 0.15625000 0.25000000 0.50000000 0.06250000 0.75000000 0.00000000 0.21875000 0.75000000 0.00000000 0.03125000 0.25000000 0.50000000 0.18750000 0.25000000 0.50000000 0.93750000 0.25000000 0.50000000 0.50000000 0.75000000 0.00000000 0.53125000 0.25000000 0.50000000 0.56250000 0.75000000 0.00000000 0.59375000 0.25000000 0.50000000 0.62500000 0.25000000 0.50000000 0.68750000 0.75000000 0.00000000 0.71875000 0.25000000 0.50000000 0.75000000 0.75000000 0.00000000 0.78125000 0.25000000 0.50000000 0.81250000 0.75000000 0.00000000 0.84375000 0.25000000 0.50000000 0.87500000 0.75000000 0.00000000 0.90625000 0.75000000 0.00000000 0.65625000 0.75000000 0.00000000 0.96875000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 42.07814924 2.48231551 1.75325622 43.83140546 2.48231551 1.75325622 5.25976865 0.00000000 0.00000000 45.58466167 0.00000000 0.00000000 3.50651244 0.00000000 0.00000000 7.01302487 0.00000000 0.00000000 49.09117411 2.48231551 1.75325622 50.84443033 2.48231551 1.75325622 1.75325622 0.00000000 0.00000000 52.59768655 2.48231551 1.75325622 54.35094276 2.48231551 1.75325622 47.33791789 2.48231551 1.75325622 40.32489302 0.00000000 0.00000000 17.53256218 2.48231551 1.75325622 8.76628109 0.00000000 0.00000000 21.03907462 2.48231551 1.75325622 22.79233084 2.48231551 1.75325622 15.77930596 0.00000000 0.00000000 24.54558705 2.48231551 1.75325622 26.29884327 0.00000000 0.00000000 14.02604975 0.00000000 0.00000000 28.05209949 2.48231551 1.75325622 29.80535571 2.48231551 1.75325622 12.27279353 0.00000000 0.00000000 31.55861193 2.48231551 1.75325622 33.31186815 0.00000000 0.00000000 10.51953731 0.00000000 0.00000000 35.06512436 2.48231551 1.75325622 36.81838058 2.48231551 1.75325622 19.28581840 0.00000000 0.00000000 38.57163680 0.00000000 0.00000000 0.00000000 3.72347326 0.00000000 26.29884327 1.24115775 1.75325622 21.03907462 3.72347326 0.00000000 22.79233084 1.24115775 1.75325622 24.54558705 3.72347326 0.00000000 19.28581840 1.24115775 1.75325622 17.53256218 1.24115775 1.75325622 7.01302487 3.72347326 0.00000000 15.77930596 3.72347326 0.00000000 5.25976865 1.24115775 1.75325622 14.02604975 1.24115775 1.75325622 0.00000000 3.72347326 0.00000000 8.76628109 1.24115775 1.75325622 3.50651244 3.72347326 0.00000000 12.27279353 3.72347326 0.00000000 1.75325622 1.24115775 1.75325622 10.51953731 1.24115775 1.75325622 52.59768655 1.24115775 1.75325622 28.05209949 3.72347326 0.00000000 29.80535571 1.24115775 1.75325622 31.55861193 3.72347326 0.00000000 33.31186815 1.24115775 1.75325622 35.06512436 1.24115775 1.75325622 38.57163680 3.72347326 0.00000000 40.32489302 1.24115775 1.75325622 42.07814924 3.72347326 0.00000000 43.83140546 1.24115775 1.75325622 45.58466167 3.72347326 0.00000000 47.33791789 1.24115775 1.75325622 49.09117411 3.72347326 0.00000000 50.84443033 3.72347326 0.00000000 36.81838058 3.72347326 0.00000000 54.35094276 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24739 k-point 2 : 0.1667 0.0000 0.0000 plane waves: 24830 k-point 3 : 0.3333 0.0000 0.0000 plane waves: 24886 k-point 4 : 0.5000 0.0000 0.0000 plane waves: 24954 k-point 5 : 0.0000 0.1667 0.0000 plane waves: 24737 k-point 6 : 0.1667 0.1667 0.0000 plane waves: 24810 k-point 7 : 0.3333 0.1667 0.0000 plane waves: 24858 k-point 8 : 0.5000 0.1667 0.0000 plane waves: 24884 k-point 9 : 0.0000 0.3333 0.0000 plane waves: 24731 k-point 10 : 0.1667 0.3333 0.0000 plane waves: 24763 k-point 11 : 0.3333 0.3333 0.0000 plane waves: 24767 k-point 12 : 0.5000 0.3333 0.0000 plane waves: 24772 k-point 13 : 0.0000 0.5000 0.0000 plane waves: 24752 k-point 14 : 0.1667 0.5000 0.0000 plane waves: 24742 k-point 15 : 0.3333 0.5000 0.0000 plane waves: 24706 k-point 16 : 0.5000 0.5000 0.0000 plane waves: 24644 maximum and minimum number of plane-waves per node : 4190 4075 maximum number of plane-waves: 24954 maximum index in each direction: IXMAX= 9 IYMAX= 6 IZMAX= 102 IXMIN= -9 IYMIN= -6 IZMIN= -102 WARNING: aliasing errors must be expected set NGX to 38 to avoid them WARNING: aliasing errors must be expected set NGY to 26 to avoid them NGZ is ok and might be reduce to 410 aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings real space projection operators: total allocation : 26192.50 KBytes max/ min on nodes : 4732.75 3691.00 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 146148. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 11200. kBytes fftplans : 3430. kBytes grid : 5043. kBytes one-center: 171. kBytes wavefun : 96304. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 13 NGZ =205 (NGX = 28 NGY = 20 NGZ =768) gives a total of 50635 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 576.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 979 Maximum index for augmentation-charges 324 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.179 Maximum number of real-space cells 5x 7x 1 Maximum number of reciprocal cells 2x 1x13 FEWALD executed in parallel FEWALD: cpu time 0.0280: real time 0.0290 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0160 SETDIJ: cpu time 0.0040: real time 0.0049 EDDAV: cpu time 11.5407: real time 11.5469 DOS: cpu time 0.0040: real time 0.0053 -------------------------------------------- LOOP: cpu time 11.5727: real time 11.5986 eigenvalue-minimisations : 11144 total energy-change (2. order) : 0.6923379E+04 (-0.2395607E+05) number of electron 576.0000000 magnetization augmentation part 576.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21463.58121099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2505.73541030 PAW double counting = 55558.91300367 -61212.36517897 entropy T*S EENTRO = -0.01411978 eigenvalues EBANDS = 5036.84354909 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6923.37923335 eV energy without entropy = 6923.39335313 energy(sigma->0) = 6923.38629324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 11.5367: real time 11.5452 DOS: cpu time 0.0080: real time 0.0064 -------------------------------------------- LOOP: cpu time 11.5487: real time 11.5619 eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.5582162E+04 (-0.5349898E+04) number of electron 576.0000000 magnetization augmentation part 576.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21463.58121099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2505.73541030 PAW double counting = 55558.91300367 -61212.36517897 entropy T*S EENTRO = -0.04374795 eigenvalues EBANDS = -545.28888283 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1341.21717326 eV energy without entropy = 1341.26092121 energy(sigma->0) = 1341.23904724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 11.9607: real time 11.9680 DOS: cpu time 0.0040: real time 0.0034 -------------------------------------------- LOOP: cpu time 11.9647: real time 11.9796 eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.1440199E+04 (-0.1352281E+04) number of electron 576.0000000 magnetization augmentation part 576.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21463.58121099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2505.73541030 PAW double counting = 55558.91300367 -61212.36517897 entropy T*S EENTRO = -0.00754537 eigenvalues EBANDS = -1985.52382002 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.98156135 eV energy without entropy = -98.97401598 energy(sigma->0) = -98.97778867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 12.7608: real time 12.7667 DOS: cpu time 0.0080: real time 0.0085 -------------------------------------------- LOOP: cpu time 12.7688: real time 12.8989 eigenvalue-minimisations : 12672 total energy-change (2. order) :-0.1854288E+03 (-0.1816451E+03) number of electron 576.0000000 magnetization augmentation part 576.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21463.58121099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2505.73541030 PAW double counting = 55558.91300367 -61212.36517897 entropy T*S EENTRO = -0.02218980 eigenvalues EBANDS = -2170.93797715 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.41036291 eV energy without entropy = -284.38817311 energy(sigma->0) = -284.39926801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 12.5888: real time 12.5968 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.3880: real time 0.3889 MIXING: cpu time 0.0000: real time 0.0010 -------------------------------------------- LOOP: cpu time 12.9848: real time 17.3340 eigenvalue-minimisations : 12568 total energy-change (2. order) :-0.6268410E+01 (-0.6221101E+01) number of electron 576.0050257 magnetization augmentation part 253.6259841 magnetization Broyden mixing: rms(total) = 0.55025E+01 rms(broyden)= 0.55020E+01 rms(prec ) = 0.55316E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21463.58121099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2505.73541030 PAW double counting = 55558.91300367 -61212.36517897 entropy T*S EENTRO = -0.02280219 eigenvalues EBANDS = -2177.20577487 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -290.67877301 eV energy without entropy = -290.65597083 energy(sigma->0) = -290.66737192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0027 EDDAV: cpu time 16.4490: real time 16.4614 DOS: cpu time 0.0080: real time 0.0067 CHARGE: cpu time 0.3840: real time 0.3861 MIXING: cpu time 0.0000: real time 0.0008 -------------------------------------------- LOOP: cpu time 16.8611: real time 20.2780 eigenvalue-minimisations : 17280 total energy-change (2. order) : 0.3464137E+02 (-0.1030377E+02) number of electron 576.0049226 magnetization augmentation part 254.1228374 magnetization Broyden mixing: rms(total) = 0.36232E+01 rms(broyden)= 0.36230E+01 rms(prec ) = 0.36254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 1.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21456.91508692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.39387140 PAW double counting = 60284.81011862 -65850.28419294 entropy T*S EENTRO = -0.00279854 eigenvalues EBANDS = -2248.88709219 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -256.03740054 eV energy without entropy = -256.03460200 energy(sigma->0) = -256.03600127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0027 EDDAV: cpu time 12.5968: real time 12.6048 DOS: cpu time 0.0040: real time 0.0052 CHARGE: cpu time 0.3800: real time 0.3840 MIXING: cpu time 0.0040: real time 0.0008 -------------------------------------------- LOOP: cpu time 13.0088: real time 13.0198 eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.2921167E+01 (-0.5592352E+01) number of electron 576.0048759 magnetization augmentation part 253.2035063 magnetization Broyden mixing: rms(total) = 0.21590E+01 rms(broyden)= 0.21589E+01 rms(prec ) = 0.21615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 1.1090 2.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21470.24174658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2519.14073531 PAW double counting = 64500.47960062 -70147.66392817 entropy T*S EENTRO = -0.00442364 eigenvalues EBANDS = -2158.51658541 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.95856785 eV energy without entropy = -258.95414421 energy(sigma->0) = -258.95635603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0000: real time 0.0022 EDDAV: cpu time 14.7409: real time 14.7492 DOS: cpu time 0.0040: real time 0.0041 CHARGE: cpu time 0.3840: real time 0.3851 MIXING: cpu time 0.0000: real time 0.0008 -------------------------------------------- LOOP: cpu time 15.1449: real time 15.1637 eigenvalue-minimisations : 15096 total energy-change (2. order) :-0.6498668E+00 (-0.1846725E+01) number of electron 576.0049381 magnetization augmentation part 254.1433296 magnetization Broyden mixing: rms(total) = 0.87489E+00 rms(broyden)= 0.87461E+00 rms(prec ) = 0.88509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 2.5778 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21374.37554663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2512.95022876 PAW double counting = 69708.21200385 -75393.09059541 entropy T*S EENTRO = -0.00760531 eigenvalues EBANDS = -2211.14469991 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -259.60843461 eV energy without entropy = -259.60082930 energy(sigma->0) = -259.60463195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0022 EDDAV: cpu time 14.7889: real time 14.7971 DOS: cpu time 0.0040: real time 0.0044 CHARGE: cpu time 0.3880: real time 0.3895 MIXING: cpu time 0.0000: real time 0.0009 -------------------------------------------- LOOP: cpu time 15.2009: real time 17.2706 eigenvalue-minimisations : 15096 total energy-change (2. order) : 0.1543136E+01 (-0.6111035E+00) number of electron 576.0049044 magnetization augmentation part 253.6318321 magnetization Broyden mixing: rms(total) = 0.18296E+00 rms(broyden)= 0.18274E+00 rms(prec ) = 0.18539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 2.5100 0.9293 0.9293 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21413.21848539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.91710470 PAW double counting = 71109.98846338 -76797.64540488 entropy T*S EENTRO = -0.00435941 eigenvalues EBANDS = -2171.95039696 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.06529852 eV energy without entropy = -258.06093911 energy(sigma->0) = -258.06311882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0025 EDDAV: cpu time 13.6008: real time 13.6098 DOS: cpu time 0.0040: real time 0.0044 CHARGE: cpu time 0.3880: real time 0.3850 MIXING: cpu time 0.0000: real time 0.0009 -------------------------------------------- LOOP: cpu time 14.0129: real time 14.0482 eigenvalue-minimisations : 13280 total energy-change (2. order) :-0.1434655E+00 (-0.1825683E+00) number of electron 576.0048956 magnetization augmentation part 253.4799850 magnetization Broyden mixing: rms(total) = 0.13267E+00 rms(broyden)= 0.13254E+00 rms(prec ) = 0.13592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2277 2.4802 1.0126 1.0126 0.8166 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21413.55924141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.94105317 PAW double counting = 71044.01725266 -76729.13501231 entropy T*S EENTRO = -0.00464707 eigenvalues EBANDS = -2174.31594907 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.20876400 eV energy without entropy = -258.20411693 energy(sigma->0) = -258.20644047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0028 EDDAV: cpu time 14.6889: real time 14.6972 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.3880: real time 0.3858 MIXING: cpu time 0.0000: real time 0.0010 -------------------------------------------- LOOP: cpu time 15.0969: real time 15.1455 eigenvalue-minimisations : 15192 total energy-change (2. order) : 0.3238212E-01 (-0.1258887E-01) number of electron 576.0048999 magnetization augmentation part 253.5512594 magnetization Broyden mixing: rms(total) = 0.44383E-01 rms(broyden)= 0.44374E-01 rms(prec ) = 0.49399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 2.4165 0.8885 0.8885 1.0303 1.0303 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.01382812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32949167 PAW double counting = 70997.65645630 -76681.42465611 entropy T*S EENTRO = -0.00481604 eigenvalues EBANDS = -2182.56680960 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17638188 eV energy without entropy = -258.17156584 energy(sigma->0) = -258.17397386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0033 EDDAV: cpu time 13.6649: real time 13.6730 DOS: cpu time 0.0040: real time 0.0065 CHARGE: cpu time 0.3880: real time 0.3870 MIXING: cpu time 0.0000: real time 0.0010 -------------------------------------------- LOOP: cpu time 14.0769: real time 14.1564 eigenvalue-minimisations : 13968 total energy-change (2. order) :-0.9034111E-04 (-0.4504156E-02) number of electron 576.0049020 magnetization augmentation part 253.5946053 magnetization Broyden mixing: rms(total) = 0.39928E-01 rms(broyden)= 0.39922E-01 rms(prec ) = 0.44186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 2.2421 1.8509 1.0699 1.0699 0.7493 0.7493 0.7310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21404.15662327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.15514089 PAW double counting = 70915.39409886 -76598.29452262 entropy T*S EENTRO = -0.00499869 eigenvalues EBANDS = -2185.11734741 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17647222 eV energy without entropy = -258.17147353 energy(sigma->0) = -258.17397287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0021 EDDAV: cpu time 16.7050: real time 16.7178 DOS: cpu time 0.0040: real time 0.0034 CHARGE: cpu time 0.3840: real time 0.3836 MIXING: cpu time 0.0000: real time 0.0011 -------------------------------------------- LOOP: cpu time 17.1131: real time 17.1301 eigenvalue-minimisations : 17760 total energy-change (2. order) : 0.2155922E-02 (-0.6314680E-03) number of electron 576.0049028 magnetization augmentation part 253.6109509 magnetization Broyden mixing: rms(total) = 0.31276E-01 rms(broyden)= 0.31275E-01 rms(prec ) = 0.34416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 2.4386 2.1390 1.4949 0.7977 0.7977 0.8026 0.8462 0.8462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21403.98293205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.09706934 PAW double counting = 70858.42633660 -76541.11982392 entropy T*S EENTRO = -0.00481202 eigenvalues EBANDS = -2185.43793428 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17431630 eV energy without entropy = -258.16950428 energy(sigma->0) = -258.17191029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0022 EDDAV: cpu time 15.7010: real time 15.7116 DOS: cpu time 0.0040: real time 0.0052 CHARGE: cpu time 0.3840: real time 0.3849 MIXING: cpu time 0.0000: real time 0.0012 -------------------------------------------- LOOP: cpu time 16.1130: real time 16.5250 eigenvalue-minimisations : 16384 total energy-change (2. order) : 0.3620832E-02 (-0.5458209E-03) number of electron 576.0049021 magnetization augmentation part 253.5946579 magnetization Broyden mixing: rms(total) = 0.14959E-01 rms(broyden)= 0.14958E-01 rms(prec ) = 0.17521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 2.5378 2.5378 1.5688 0.8495 0.8495 0.8501 0.8501 0.8038 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.06984843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.24763188 PAW double counting = 70868.17462838 -76551.24778356 entropy T*S EENTRO = -0.00403325 eigenvalues EBANDS = -2183.11907051 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17069547 eV energy without entropy = -258.16666221 energy(sigma->0) = -258.16867884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0038 EDDAV: cpu time 16.8971: real time 16.9093 DOS: cpu time 0.0080: real time 0.0051 CHARGE: cpu time 0.3840: real time 0.3872 MIXING: cpu time 0.0040: real time 0.0013 -------------------------------------------- LOOP: cpu time 17.3131: real time 18.4590 eigenvalue-minimisations : 17496 total energy-change (2. order) : 0.1054776E-02 (-0.5376614E-03) number of electron 576.0049015 magnetization augmentation part 253.5828284 magnetization Broyden mixing: rms(total) = 0.55268E-02 rms(broyden)= 0.55204E-02 rms(prec ) = 0.78784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 2.5674 2.5674 1.6253 1.0452 1.0452 0.8768 0.8768 0.7893 0.7893 0.7178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.24724629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32851124 PAW double counting = 70845.93906982 -76529.07813673 entropy T*S EENTRO = -0.00319287 eigenvalues EBANDS = -2181.95642588 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16964069 eV energy without entropy = -258.16644781 energy(sigma->0) = -258.16804425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0000: real time 0.0028 EDDAV: cpu time 13.7609: real time 13.7672 DOS: cpu time 0.0040: real time 0.0038 CHARGE: cpu time 0.3880: real time 0.3875 MIXING: cpu time 0.0000: real time 0.0015 -------------------------------------------- LOOP: cpu time 14.1689: real time 14.1999 eigenvalue-minimisations : 13792 total energy-change (2. order) :-0.1868234E-03 (-0.6210465E-03) number of electron 576.0049013 magnetization augmentation part 253.5797441 magnetization Broyden mixing: rms(total) = 0.12314E-01 rms(broyden)= 0.12313E-01 rms(prec ) = 0.12995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.3959 2.3959 1.8305 1.0967 1.0967 0.8930 0.8930 0.7940 0.7940 0.7007 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.16297433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32899223 PAW double counting = 70851.02631917 -76534.13537822 entropy T*S EENTRO = -0.00275730 eigenvalues EBANDS = -2182.07180910 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16982751 eV energy without entropy = -258.16707021 energy(sigma->0) = -258.16844886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0023 EDDAV: cpu time 12.4888: real time 12.4981 DOS: cpu time 0.0040: real time 0.0035 CHARGE: cpu time 0.3920: real time 0.3913 MIXING: cpu time 0.0000: real time 0.0015 -------------------------------------------- LOOP: cpu time 12.9048: real time 12.9180 eigenvalue-minimisations : 12072 total energy-change (2. order) :-0.2240318E-03 (-0.2671752E-03) number of electron 576.0049013 magnetization augmentation part 253.5782180 magnetization Broyden mixing: rms(total) = 0.15945E-01 rms(broyden)= 0.15944E-01 rms(prec ) = 0.16459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 2.4245 2.3059 2.0075 1.0900 1.0900 0.8836 0.8836 0.7969 0.7969 0.6982 0.3626 0.0917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.08561484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32568147 PAW double counting = 70853.73080381 -76536.83142815 entropy T*S EENTRO = -0.00272126 eigenvalues EBANDS = -2182.15455260 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17005154 eV energy without entropy = -258.16733028 energy(sigma->0) = -258.16869091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0028 EDDAV: cpu time 14.6089: real time 14.6171 DOS: cpu time 0.0000: real time 0.0023 CHARGE: cpu time 0.3880: real time 0.3889 MIXING: cpu time 0.0040: real time 0.0017 -------------------------------------------- LOOP: cpu time 15.0209: real time 17.8835 eigenvalue-minimisations : 14856 total energy-change (2. order) : 0.1639483E-04 (-0.4187598E-05) number of electron 576.0049012 magnetization augmentation part 253.5774112 magnetization Broyden mixing: rms(total) = 0.17221E-01 rms(broyden)= 0.17221E-01 rms(prec ) = 0.17667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1119 2.5685 2.2161 1.9412 0.6107 1.1007 1.1007 0.8903 0.8903 0.7940 0.7940 0.6989 0.4247 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.16238620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33131364 PAW double counting = 70855.75304649 -76538.88289195 entropy T*S EENTRO = -0.00266984 eigenvalues EBANDS = -2182.05422732 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17003515 eV energy without entropy = -258.16736531 energy(sigma->0) = -258.16870023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0024 EDDAV: cpu time 12.2888: real time 12.2945 DOS: cpu time 0.0040: real time 0.0024 CHARGE: cpu time 0.3840: real time 0.3858 MIXING: cpu time 0.0000: real time 0.0018 -------------------------------------------- LOOP: cpu time 12.6928: real time 17.6501 eigenvalue-minimisations : 12008 total energy-change (2. order) :-0.2908811E-05 (-0.3256918E-05) number of electron 576.0049012 magnetization augmentation part 253.5769004 magnetization Broyden mixing: rms(total) = 0.17904E-01 rms(broyden)= 0.17904E-01 rms(prec ) = 0.18336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 2.6068 2.4443 1.6547 0.6746 1.0704 1.0704 0.9041 0.9041 0.7796 0.7796 0.6576 0.6576 0.3390 0.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.16303568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33140107 PAW double counting = 70855.65162264 -76538.78116136 entropy T*S EENTRO = -0.00266994 eigenvalues EBANDS = -2182.05397482 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17003806 eV energy without entropy = -258.16736812 energy(sigma->0) = -258.16870309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0022 EDDAV: cpu time 11.6727: real time 11.6786 DOS: cpu time 0.0000: real time 0.0025 CHARGE: cpu time 0.3880: real time 0.3855 MIXING: cpu time 0.0000: real time 0.0019 -------------------------------------------- LOOP: cpu time 12.0808: real time 13.6483 eigenvalue-minimisations : 10952 total energy-change (2. order) : 0.2473727E-04 (-0.5737450E-06) number of electron 576.0049012 magnetization augmentation part 253.5762323 magnetization Broyden mixing: rms(total) = 0.18821E-01 rms(broyden)= 0.18821E-01 rms(prec ) = 0.19201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 2.6650 2.3870 1.0101 1.3788 1.3788 1.5023 1.0217 1.0217 0.8750 0.8750 0.8077 0.8077 0.7518 0.3073 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.23438510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33330700 PAW double counting = 70855.12729286 -76538.28148711 entropy T*S EENTRO = -0.00261327 eigenvalues EBANDS = -2181.95990773 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17001332 eV energy without entropy = -258.16740005 energy(sigma->0) = -258.16870669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0023 EDDAV: cpu time 16.7130: real time 16.7262 DOS: cpu time 0.0080: real time 0.0047 CHARGE: cpu time 0.3840: real time 0.3877 MIXING: cpu time 0.0040: real time 0.0020 -------------------------------------------- LOOP: cpu time 17.1291: real time 24.4770 eigenvalue-minimisations : 17312 total energy-change (2. order) :-0.8699929E-04 (-0.3993073E-04) number of electron 576.0049011 magnetization augmentation part 253.5726067 magnetization Broyden mixing: rms(total) = 0.29370E-01 rms(broyden)= 0.29370E-01 rms(prec ) = 0.29529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 3.0307 2.6934 2.3428 1.1908 1.5646 1.5646 1.0486 1.0486 0.8177 0.8177 0.8955 0.8955 0.8411 0.8411 0.3027 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.35607307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33304444 PAW double counting = 70876.36071739 -76559.64215156 entropy T*S EENTRO = -0.00227148 eigenvalues EBANDS = -2181.71114607 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17010032 eV energy without entropy = -258.16782884 energy(sigma->0) = -258.16896458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0025 EDDAV: cpu time 17.6691: real time 17.6837 DOS: cpu time 0.0040: real time 0.0043 CHARGE: cpu time 0.3840: real time 0.3862 MIXING: cpu time 0.0040: real time 0.0021 -------------------------------------------- LOOP: cpu time 18.0851: real time 18.1015 eigenvalue-minimisations : 18544 total energy-change (2. order) :-0.1850575E-03 (-0.4656152E-04) number of electron 576.0049010 magnetization augmentation part 253.5663160 magnetization Broyden mixing: rms(total) = 0.43577E-01 rms(broyden)= 0.43577E-01 rms(prec ) = 0.43649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 3.6806 2.4499 2.4499 1.2929 1.7200 1.7200 1.1877 1.1877 0.8200 0.8200 0.8959 0.8959 0.8140 0.8140 0.7523 0.3041 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.61308778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.34602081 PAW double counting = 70887.53697153 -76570.94054358 entropy T*S EENTRO = -0.00179640 eigenvalues EBANDS = -2181.34563000 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17028538 eV energy without entropy = -258.16848898 energy(sigma->0) = -258.16938718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0035 EDDAV: cpu time 14.7169: real time 14.7283 DOS: cpu time 0.0040: real time 0.0041 CHARGE: cpu time 0.3840: real time 0.3854 MIXING: cpu time 0.0040: real time 0.0023 -------------------------------------------- LOOP: cpu time 15.1289: real time 15.1441 eigenvalue-minimisations : 15136 total energy-change (2. order) :-0.4198246E-03 (-0.1377314E-03) number of electron 576.0049009 magnetization augmentation part 253.5622263 magnetization Broyden mixing: rms(total) = 0.55767E-01 rms(broyden)= 0.55767E-01 rms(prec ) = 0.55849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 3.8253 2.4431 2.4431 1.3094 1.7412 1.7412 1.2032 1.2032 0.8206 0.8206 0.9042 0.9042 0.7571 0.8014 0.8014 0.3046 0.3046 0.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.61613738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.34538752 PAW double counting = 70895.71327166 -76579.11983872 entropy T*S EENTRO = -0.00166641 eigenvalues EBANDS = -2181.33950190 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17070520 eV energy without entropy = -258.16903879 energy(sigma->0) = -258.16987200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0020 EDDAV: cpu time 12.5688: real time 12.5805 DOS: cpu time 0.0040: real time 0.0032 CHARGE: cpu time 0.3880: real time 0.3879 MIXING: cpu time 0.0040: real time 0.0024 -------------------------------------------- LOOP: cpu time 12.9848: real time 13.3122 eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.1239489E-03 (-0.3198819E-04) number of electron 576.0049009 magnetization augmentation part 253.5605801 magnetization Broyden mixing: rms(total) = 0.61323E-01 rms(broyden)= 0.61323E-01 rms(prec ) = 0.61406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 3.9118 2.4362 2.4362 1.3200 1.7622 1.7622 1.1888 1.1888 0.8197 0.8197 0.9030 0.9030 0.7511 0.7980 0.7980 0.3046 0.3046 0.1939 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.62495545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.34518786 PAW double counting = 70896.65489693 -76580.06903849 entropy T*S EENTRO = -0.00164630 eigenvalues EBANDS = -2181.32305373 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17082915 eV energy without entropy = -258.16918285 energy(sigma->0) = -258.17000600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0019 EDDAV: cpu time 15.6010: real time 15.6115 DOS: cpu time 0.0000: real time 0.0035 CHARGE: cpu time 0.3920: real time 0.3904 MIXING: cpu time 0.0040: real time 0.0026 -------------------------------------------- LOOP: cpu time 16.0170: real time 16.6258 eigenvalue-minimisations : 15936 total energy-change (2. order) :-0.1033462E-03 (-0.1735078E-05) number of electron 576.0049008 magnetization augmentation part 253.5597703 magnetization Broyden mixing: rms(total) = 0.63949E-01 rms(broyden)= 0.63949E-01 rms(prec ) = 0.64035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 4.1173 2.5010 2.5010 1.2514 1.2514 1.6529 1.6529 1.2174 1.2174 0.8237 0.8237 0.8710 0.8710 0.8329 0.8329 0.7414 0.4731 0.4731 0.3032 0.3032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.66946630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.34701294 PAW double counting = 70896.94395312 -76580.37610659 entropy T*S EENTRO = -0.00164064 eigenvalues EBANDS = -2181.26246505 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17093250 eV energy without entropy = -258.16929186 energy(sigma->0) = -258.17011218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0000: real time 0.0023 EDDAV: cpu time 14.7409: real time 14.7500 DOS: cpu time 0.0040: real time 0.0035 CHARGE: cpu time 0.3840: real time 0.3848 MIXING: cpu time 0.0040: real time 0.0027 -------------------------------------------- LOOP: cpu time 15.1489: real time 15.1777 eigenvalue-minimisations : 15232 total energy-change (2. order) : 0.8224657E-03 (-0.5376417E-04) number of electron 576.0049010 magnetization augmentation part 253.5660733 magnetization Broyden mixing: rms(total) = 0.44400E-01 rms(broyden)= 0.44400E-01 rms(prec ) = 0.44470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 4.1153 2.5048 2.5048 1.6365 1.6365 1.4278 1.4278 1.2131 1.2131 0.8213 0.8213 0.8765 0.8765 0.8029 0.8029 0.5963 0.5963 0.5678 0.3033 0.3033 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.39531178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33774012 PAW double counting = 70886.01282986 -76569.30292169 entropy T*S EENTRO = -0.00167186 eigenvalues EBANDS = -2181.66855472 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.17011003 eV energy without entropy = -258.16843817 energy(sigma->0) = -258.16927410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0060 EDDAV: cpu time 15.5570: real time 15.5673 DOS: cpu time 0.0040: real time 0.0047 CHARGE: cpu time 0.3880: real time 0.3879 MIXING: cpu time 0.0000: real time 0.0028 -------------------------------------------- LOOP: cpu time 15.9730: real time 15.9896 eigenvalue-minimisations : 16192 total energy-change (2. order) : 0.3141314E-03 (-0.5612199E-04) number of electron 576.0049011 magnetization augmentation part 253.5715815 magnetization Broyden mixing: rms(total) = 0.31249E-01 rms(broyden)= 0.31249E-01 rms(prec ) = 0.31306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 4.2733 2.4234 2.4234 1.5880 1.5880 1.4684 1.4684 1.1642 1.1642 0.8225 0.8225 0.8657 0.8657 0.8977 0.8977 0.7268 0.6068 0.6068 0.4485 0.4485 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.26935919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33278546 PAW double counting = 70880.06996870 -76563.31601610 entropy T*S EENTRO = -0.00170796 eigenvalues EBANDS = -2181.83324684 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16979590 eV energy without entropy = -258.16808794 energy(sigma->0) = -258.16894192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0034 EDDAV: cpu time 13.9169: real time 13.9231 DOS: cpu time 0.0040: real time 0.0039 CHARGE: cpu time 0.3840: real time 0.3868 MIXING: cpu time 0.0040: real time 0.0029 -------------------------------------------- LOOP: cpu time 14.3289: real time 14.3411 eigenvalue-minimisations : 14104 total energy-change (2. order) :-0.1612853E-03 (-0.1479789E-04) number of electron 576.0049011 magnetization augmentation part 253.5699150 magnetization Broyden mixing: rms(total) = 0.35023E-01 rms(broyden)= 0.35023E-01 rms(prec ) = 0.35082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 4.6206 1.7297 1.7297 2.5464 2.5464 1.3566 1.3566 1.2841 0.7946 0.7946 0.8878 0.8878 0.8228 0.8228 0.9756 0.8667 0.8667 0.6217 0.6217 0.5218 0.5218 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.38893329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.33695769 PAW double counting = 70882.17593993 -76565.47574828 entropy T*S EENTRO = -0.00166708 eigenvalues EBANDS = -2181.66428619 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16995719 eV energy without entropy = -258.16829011 energy(sigma->0) = -258.16912365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0019 EDDAV: cpu time 15.3770: real time 15.3889 DOS: cpu time 0.0040: real time 0.0039 CHARGE: cpu time 0.3840: real time 0.3842 MIXING: cpu time 0.0040: real time 0.0031 -------------------------------------------- LOOP: cpu time 15.7890: real time 15.8031 eigenvalue-minimisations : 15904 total energy-change (2. order) : 0.3214709E-03 (-0.1862812E-04) number of electron 576.0049012 magnetization augmentation part 253.5739051 magnetization Broyden mixing: rms(total) = 0.20517E-01 rms(broyden)= 0.20517E-01 rms(prec ) = 0.20569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 4.7492 1.8055 1.8055 2.5477 2.5477 1.3973 1.3973 1.2001 1.2001 1.1322 1.1322 0.9828 0.8580 0.8580 0.8264 0.8264 0.7689 0.6725 0.5812 0.5812 0.4826 0.4826 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.20593714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32946157 PAW double counting = 70875.97658918 -76559.22011567 entropy T*S EENTRO = -0.00163629 eigenvalues EBANDS = -2181.89577740 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16963572 eV energy without entropy = -258.16799943 energy(sigma->0) = -258.16881757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0019 EDDAV: cpu time 15.1850: real time 15.1928 DOS: cpu time 0.0040: real time 0.0057 CHARGE: cpu time 0.3880: real time 0.3847 MIXING: cpu time 0.0000: real time 0.0032 -------------------------------------------- LOOP: cpu time 15.5930: real time 15.6981 eigenvalue-minimisations : 15560 total energy-change (2. order) : 0.2003892E-03 (-0.6421669E-04) number of electron 576.0049014 magnetization augmentation part 253.5810911 magnetization Broyden mixing: rms(total) = 0.63046E-02 rms(broyden)= 0.63039E-02 rms(prec ) = 0.63450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 4.8502 1.7817 1.7817 2.5082 2.5082 1.6224 1.6224 1.2934 1.2934 1.1241 1.1241 0.9392 0.8725 0.8725 0.8161 0.8161 0.7717 0.5763 0.5763 0.5788 0.5788 0.5143 0.5143 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.96754063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31856684 PAW double counting = 70864.35028363 -76547.52092929 entropy T*S EENTRO = -0.00161210 eigenvalues EBANDS = -2182.19598381 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16943533 eV energy without entropy = -258.16782323 energy(sigma->0) = -258.16862928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0142 SETDIJ: cpu time 0.0040: real time 0.0029 EDDAV: cpu time 14.8929: real time 14.9031 DOS: cpu time 0.0080: real time 0.0052 CHARGE: cpu time 0.3840: real time 0.3866 MIXING: cpu time 0.0040: real time 0.0034 -------------------------------------------- LOOP: cpu time 15.3090: real time 15.3224 eigenvalue-minimisations : 15152 total energy-change (2. order) :-0.3245263E-04 (-0.2055240E-04) number of electron 576.0049014 magnetization augmentation part 253.5809583 magnetization Broyden mixing: rms(total) = 0.82609E-02 rms(broyden)= 0.82609E-02 rms(prec ) = 0.82826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 6.2433 1.7719 1.7719 2.6975 2.4708 1.8803 1.8803 1.3775 1.3775 0.8906 0.8906 0.9767 0.9439 0.9439 0.8442 0.8442 0.8209 0.8209 0.7280 0.7280 0.5680 0.5680 0.4932 0.4932 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21407.02492192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.32007431 PAW double counting = 70865.32772451 -76548.53600362 entropy T*S EENTRO = -0.00154835 eigenvalues EBANDS = -2182.10257274 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16946778 eV energy without entropy = -258.16791943 energy(sigma->0) = -258.16869361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0023 EDDAV: cpu time 16.8091: real time 16.8208 DOS: cpu time 0.0040: real time 0.0037 CHARGE: cpu time 0.3880: real time 0.3904 MIXING: cpu time 0.0040: real time 0.0035 -------------------------------------------- LOOP: cpu time 17.2251: real time 17.7280 eigenvalue-minimisations : 17312 total energy-change (2. order) :-0.5433554E-05 (-0.2453006E-05) number of electron 576.0049014 magnetization augmentation part 253.5808991 magnetization Broyden mixing: rms(total) = 0.11441E-01 rms(broyden)= 0.11441E-01 rms(prec ) = 0.11454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 6.6943 1.7730 1.7730 2.7913 2.5325 1.8589 1.8589 1.4650 1.4650 1.0128 1.0128 1.0074 0.9148 0.9148 0.8363 0.8363 0.8371 0.8371 0.7549 0.5639 0.5639 0.5986 0.5986 0.4994 0.4994 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.97787318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31647048 PAW double counting = 70866.90935326 -76550.11251295 entropy T*S EENTRO = -0.00147415 eigenvalues EBANDS = -2182.15121670 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16947321 eV energy without entropy = -258.16799906 energy(sigma->0) = -258.16873614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0019 EDDAV: cpu time 14.0089: real time 14.0201 DOS: cpu time 0.0040: real time 0.0029 CHARGE: cpu time 0.3920: real time 0.3903 MIXING: cpu time 0.0040: real time 0.0037 -------------------------------------------- LOOP: cpu time 14.4289: real time 14.4417 eigenvalue-minimisations : 14224 total energy-change (2. order) : 0.7707422E-06 (-0.6950781E-05) number of electron 576.0049014 magnetization augmentation part 253.5811443 magnetization Broyden mixing: rms(total) = 0.11673E-01 rms(broyden)= 0.11673E-01 rms(prec ) = 0.11685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 6.7812 1.7735 1.7735 2.6695 2.6695 1.7431 1.7431 1.5526 1.5526 1.0749 1.0749 1.0409 0.8784 0.8784 0.8313 0.8313 0.8408 0.8408 0.7624 0.5660 0.5660 0.5722 0.5722 0.4966 0.4966 0.3033 0.3033 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.93848693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31483373 PAW double counting = 70867.85501794 -76551.03786812 entropy T*S EENTRO = -0.00145640 eigenvalues EBANDS = -2182.20929269 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16947244 eV energy without entropy = -258.16801604 energy(sigma->0) = -258.16874424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0142 SETDIJ: cpu time 0.0000: real time 0.0022 EDDAV: cpu time 12.2848: real time 12.2909 DOS: cpu time 0.0040: real time 0.0039 CHARGE: cpu time 0.3880: real time 0.3899 MIXING: cpu time 0.0040: real time 0.0039 -------------------------------------------- LOOP: cpu time 12.6968: real time 12.7889 eigenvalue-minimisations : 12024 total energy-change (2. order) : 0.3012537E-06 (-0.1943409E-05) number of electron 576.0049014 magnetization augmentation part 253.5812873 magnetization Broyden mixing: rms(total) = 0.11837E-01 rms(broyden)= 0.11837E-01 rms(prec ) = 0.11849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 6.8483 1.7754 1.7754 2.6272 2.6272 1.7669 1.7669 1.5260 1.5260 1.0643 1.0643 1.0383 0.9035 0.9035 0.8340 0.8340 0.8372 0.8372 0.7649 0.5675 0.5675 0.5709 0.5709 0.4946 0.4946 0.3033 0.3033 0.3971 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.92582668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31427524 PAW double counting = 70868.28970574 -76551.46564601 entropy T*S EENTRO = -0.00145334 eigenvalues EBANDS = -2182.22830712 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16947214 eV energy without entropy = -258.16801880 energy(sigma->0) = -258.16874547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0019 EDDAV: cpu time 11.1687: real time 11.1760 DOS: cpu time 0.0040: real time 0.0065 CHARGE: cpu time 0.3960: real time 0.3936 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 11.5927: real time 11.6268 eigenvalue-minimisations : 10088 total energy-change (2. order) : 0.1593544E-04 (-0.4397936E-06) number of electron 576.0049014 magnetization augmentation part 253.5818590 magnetization Broyden mixing: rms(total) = 0.94638E-02 rms(broyden)= 0.94638E-02 rms(prec ) = 0.94742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 6.9395 2.8219 1.7789 1.7789 2.4438 1.8235 1.8235 1.4529 1.4529 1.2600 1.2600 1.0036 0.9343 0.9343 0.8300 0.8300 0.8535 0.8535 0.8016 0.8016 0.7696 0.5753 0.5753 0.3033 0.3033 0.5642 0.5642 0.5102 0.5102 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.90072155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31337620 PAW double counting = 70866.92493396 -76550.08804392 entropy T*S EENTRO = -0.00146157 eigenvalues EBANDS = -2182.26531936 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16945620 eV energy without entropy = -258.16799463 energy(sigma->0) = -258.16872542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0033 EDDAV: cpu time 15.0169: real time 15.0273 DOS: cpu time 0.0040: real time 0.0047 CHARGE: cpu time 0.3920: real time 0.3906 MIXING: cpu time 0.0040: real time 0.0043 -------------------------------------------- LOOP: cpu time 15.4370: real time 16.0817 eigenvalue-minimisations : 15368 total energy-change (2. order) : 0.1911908E-04 (-0.4627225E-05) number of electron 576.0049015 magnetization augmentation part 253.5836014 magnetization Broyden mixing: rms(total) = 0.50222E-02 rms(broyden)= 0.50222E-02 rms(prec ) = 0.50290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 7.2049 1.7796 1.7796 2.5649 2.5649 2.1237 1.8725 1.8725 1.7198 1.2037 1.2037 1.1213 1.1213 1.0209 0.8257 0.8257 0.8739 0.8739 0.8021 0.8021 0.5759 0.5759 0.7429 0.6131 0.6131 0.3033 0.3033 0.4983 0.4983 0.4892 0.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.84418279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.31172265 PAW double counting = 70864.21267972 -76547.33950644 entropy T*S EENTRO = -0.00146978 eigenvalues EBANDS = -2182.35646047 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16943709 eV energy without entropy = -258.16796731 energy(sigma->0) = -258.16870220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0141 SETDIJ: cpu time 0.0000: real time 0.0019 EDDAV: cpu time 13.8169: real time 13.8236 DOS: cpu time 0.0040: real time 0.0064 CHARGE: cpu time 0.3880: real time 0.3907 MIXING: cpu time 0.0040: real time 0.0045 -------------------------------------------- LOOP: cpu time 14.2329: real time 14.2481 eigenvalue-minimisations : 13920 total energy-change (2. order) : 0.1404871E-05 (-0.1510468E-05) number of electron 576.0049015 magnetization augmentation part 253.5842958 magnetization Broyden mixing: rms(total) = 0.45938E-02 rms(broyden)= 0.45938E-02 rms(prec ) = 0.45981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 7.2877 1.7800 1.7800 2.6488 2.6488 2.4004 1.9668 1.9668 1.1974 1.1974 1.4043 1.0846 1.0846 1.0987 0.8803 0.8803 0.8254 0.8254 0.8088 0.8088 0.7548 0.5760 0.5760 0.5844 0.5844 0.3033 0.3033 0.5223 0.5223 0.4847 0.4847 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.80721596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.30871417 PAW double counting = 70865.90283134 -76549.02063181 entropy T*S EENTRO = -0.00145243 eigenvalues EBANDS = -2182.39946102 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16943568 eV energy without entropy = -258.16798325 energy(sigma->0) = -258.16870946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0019 EDDAV: cpu time 12.6568: real time 12.6665 DOS: cpu time 0.0080: real time 0.0063 CHARGE: cpu time 0.3880: real time 0.3889 MIXING: cpu time 0.0040: real time 0.0047 -------------------------------------------- LOOP: cpu time 13.0768: real time 14.1034 eigenvalue-minimisations : 12136 total energy-change (2. order) : 0.2286135E-05 (-0.5972861E-06) number of electron 576.0049015 magnetization augmentation part 253.5848629 magnetization Broyden mixing: rms(total) = 0.33335E-02 rms(broyden)= 0.33335E-02 rms(prec ) = 0.33363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 7.5794 1.7802 1.7802 2.5689 2.5689 2.5618 2.1323 2.1323 1.4949 1.1554 1.1554 1.1257 1.1257 0.7632 0.7632 0.9598 0.9134 0.9134 0.8159 0.8159 0.7948 0.7948 0.5788 0.5788 0.7196 0.3033 0.3033 0.5350 0.5350 0.5345 0.5345 0.5116 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.78460478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.30736684 PAW double counting = 70865.59167304 -76548.70152761 entropy T*S EENTRO = -0.00145177 eigenvalues EBANDS = -2182.42866916 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16943339 eV energy without entropy = -258.16798162 energy(sigma->0) = -258.16870751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0141 SETDIJ: cpu time 0.0040: real time 0.0024 EDDAV: cpu time 9.3326: real time 9.3396 DOS: cpu time 0.0040: real time 0.0048 -------------------------------------------- LOOP: cpu time 9.3846: real time 9.3955 eigenvalue-minimisations : 8080 total energy-change (2. order) :-0.3449386E-06 (-0.2694230E-06) number of electron 576.0049015 magnetization augmentation part 253.5848629 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2945.06998248 Ewald energy TEWEN = -43691.43788559 -Hartree energ DENC = -21406.79002227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.30777013 PAW double counting = 70866.25781546 -76549.36477081 entropy T*S EENTRO = -0.00145237 eigenvalues EBANDS = -2182.42655392 atomic energy EATOM = 67244.21568314 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.16943374 eV energy without entropy = -258.16798137 energy(sigma->0) = -258.16870755 -------------------------------------------------------------------------------------------------------- the core state eigenenergies are 1- 1s -9519.1945 2s -1152.8890 2p -998.5265 3s -123.8283 3p -77.9870 2- 1s -9519.1935 2s -1152.8879 2p -998.5255 3s -123.8273 3p -77.9860 3- 1s -9516.7918 2s -1150.2041 2p -995.8627 3s -121.5553 3p -75.7379 4- 1s -9519.1898 2s -1152.8843 2p -998.5218 3s -123.8241 3p -77.9828 5- 1s -9516.8185 2s -1150.2311 2p -995.8897 3s -121.5828 3p -75.7654 6- 1s -9516.7726 2s -1150.1848 2p -995.8434 3s -121.5358 3p -75.7184 7- 1s -9519.1745 2s -1152.8691 2p -998.5066 3s -123.8097 3p -77.9684 8- 1s -9519.1649 2s -1152.8592 2p -998.4968 3s -123.7996 3p -77.9583 9- 1s -9516.8829 2s -1150.2961 2p -995.9547 3s -121.6459 3p -75.8285 10- 1s -9519.1297 2s -1152.8229 2p -998.4605 3s -123.7638 3p -77.9225 11- 1s -9518.6356 2s -1152.2551 2p -997.8988 3s -123.2751 3p -77.4382 12- 1s -9519.1856 2s -1152.8801 2p -998.5176 3s -123.8201 3p -77.9788 13- 1s -9519.1945 2s -1152.8890 2p -998.5265 3s -123.8283 3p -77.9870 14- 1s -9516.7609 2s -1150.1731 2p -995.8318 3s -121.5241 3p -75.7067 15- 1s -9516.7609 2s -1150.1731 2p -995.8318 3s -121.5241 3p -75.7067 16- 1s -9516.7918 2s -1150.2041 2p -995.8627 3s -121.5553 3p -75.7379 17- 1s -9516.8185 2s -1150.2311 2p -995.8897 3s -121.5828 3p -75.7654 18- 1s -9516.7536 2s -1150.1658 2p -995.8244 3s -121.5166 3p -75.6992 19- 1s -9516.8829 2s -1150.2961 2p -995.9547 3s -121.6459 3p -75.8285 20- 1s -9517.5752 2s -1151.0548 2p -996.7091 3s -122.2747 3p -76.4494 21- 1s -9516.7504 2s -1150.1626 2p -995.8212 3s -121.5132 3p -75.6958 22- 1s -9518.6356 2s -1152.2551 2p -997.8988 3s -123.2751 3p -77.4382 23- 1s -9519.1297 2s -1152.8229 2p -998.4605 3s -123.7638 3p -77.9225 24- 1s -9516.7504 2s -1150.1626 2p -995.8212 3s -121.5132 3p -75.6958 25- 1s -9519.1649 2s -1152.8592 2p -998.4968 3s -123.7996 3p -77.9583 26- 1s -9519.1745 2s -1152.8691 2p -998.5066 3s -123.8097 3p -77.9684 27- 1s -9516.7536 2s -1150.1658 2p -995.8244 3s 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----------------------------------------------------------------------------------------------- -.165E+01 -.508E-11 0.331E-09 -.209E-13 0.180E-12 -.367E-11 0.156E+01 0.000E+00 0.222E-15 0.222E-02 0.813E-13 -.122E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 42.07815 0.001874 0.000000 0.000496 2.48232 1.75326 43.83141 0.002138 0.000000 0.001388 2.48232 1.75326 5.25977 -0.000537 0.000000 0.030004 0.00000 0.00000 45.58466 0.001106 0.000000 0.002878 0.00000 0.00000 3.50651 -0.014622 0.000000 0.046950 0.00000 0.00000 7.01302 -0.004941 0.000000 0.018214 0.00000 0.00000 49.09117 -0.001915 0.000000 0.009424 2.48232 1.75326 50.84443 0.015514 0.000000 0.013790 2.48232 1.75326 1.75326 -0.012175 0.000000 0.090930 0.00000 0.00000 52.59769 0.010498 0.000000 0.010874 2.48232 1.75326 54.35094 -1.435394 0.000000 2.166299 2.48232 1.75326 47.33792 0.003334 0.000000 0.004165 2.48232 1.75326 40.32489 0.001874 0.000000 -0.000496 0.00000 0.00000 17.53256 -0.003883 0.000000 -0.012182 2.48232 1.75326 8.76628 -0.003883 0.000000 0.012182 0.00000 0.00000 21.03907 -0.000537 0.000000 -0.030004 2.48232 1.75326 22.79233 -0.014622 0.000000 -0.046950 2.48232 1.75326 15.77931 -0.004426 0.000000 -0.006848 0.00000 0.00000 24.54559 -0.012175 0.000000 -0.090930 2.48232 1.75326 26.29884 1.392162 0.000000 -2.136526 0.00000 0.00000 14.02605 -0.004361 0.000000 -0.002256 0.00000 0.00000 28.05210 -1.435394 0.000000 -2.166299 2.48232 1.75326 29.80536 0.010498 0.000000 -0.010874 2.48232 1.75326 12.27279 -0.004361 0.000000 0.002256 0.00000 0.00000 31.55861 0.015514 0.000000 -0.013790 2.48232 1.75326 33.31187 -0.001915 0.000000 -0.009424 0.00000 0.00000 10.51954 -0.004426 0.000000 0.006848 0.00000 0.00000 35.06512 0.003334 0.000000 -0.004165 2.48232 1.75326 36.81838 0.001106 0.000000 -0.002878 2.48232 1.75326 19.28582 -0.004941 0.000000 -0.018214 0.00000 0.00000 38.57164 0.002138 0.000000 -0.001388 0.00000 0.00000 0.00000 1.392162 0.000000 2.136526 3.72347 0.00000 26.29884 0.055296 0.000000 -0.198937 1.24116 1.75326 21.03907 0.001360 0.000000 0.023203 3.72347 0.00000 22.79233 0.004666 0.000000 0.047161 1.24116 1.75326 24.54559 0.055926 0.000000 -0.023034 3.72347 0.00000 19.28582 0.001393 0.000000 0.018976 1.24116 1.75326 17.53256 0.001173 0.000000 0.011635 1.24116 1.75326 7.01302 0.001393 0.000000 -0.018976 3.72347 0.00000 15.77931 0.001144 0.000000 0.006933 3.72347 0.00000 5.25977 0.001360 0.000000 -0.023203 1.24116 1.75326 14.02605 0.001127 0.000000 0.002197 1.24116 1.75326 0.00000 0.055296 0.000000 0.198937 3.72347 0.00000 8.76628 0.001173 0.000000 -0.011635 1.24116 1.75326 3.50651 0.004666 0.000000 -0.047161 3.72347 0.00000 12.27279 0.001127 0.000000 -0.002197 3.72347 0.00000 1.75326 0.055926 0.000000 0.023034 1.24116 1.75326 10.51954 0.001144 0.000000 -0.006933 1.24116 1.75326 52.59769 -0.053891 0.000000 0.227034 1.24116 1.75326 28.05210 -0.022409 0.000000 -0.702782 3.72347 0.00000 29.80536 -0.053891 0.000000 -0.227034 1.24116 1.75326 31.55861 -0.003034 0.000000 0.010082 3.72347 0.00000 33.31187 0.001747 0.000000 -0.006202 1.24116 1.75326 35.06512 0.003155 0.000000 0.004036 1.24116 1.75326 38.57164 0.002737 0.000000 0.001427 3.72347 0.00000 40.32489 0.002648 0.000000 0.000110 1.24116 1.75326 42.07815 0.002648 0.000000 -0.000110 3.72347 0.00000 43.83141 0.002737 0.000000 -0.001427 1.24116 1.75326 45.58466 0.002593 0.000000 -0.000617 3.72347 0.00000 47.33792 0.003155 0.000000 -0.004036 1.24116 1.75326 49.09117 0.001747 0.000000 0.006202 3.72347 0.00000 50.84443 -0.003034 0.000000 -0.010082 3.72347 0.00000 36.81838 0.002593 0.000000 0.000617 3.72347 0.00000 54.35094 -0.022409 0.000000 0.702782 ----------------------------------------------------------------------------------- total drift: -0.086972 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -258.16943374 eV energy without entropy= -258.16798137 energy(sigma->0) = -258.16870755 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0240: real time 0.0241 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 572.4838: real time 605.0881 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ---------------------------------------- 1 0.619 0.757 9.846 11.223 2 0.619 0.757 9.846 11.223 3 0.414 0.318 9.837 10.569 4 0.619 0.757 9.846 11.223 5 0.414 0.318 9.837 10.569 6 0.414 0.318 9.837 10.569 7 0.619 0.757 9.846 11.222 8 0.619 0.757 9.846 11.222 9 0.415 0.319 9.837 10.571 10 0.619 0.755 9.846 11.220 11 0.576 0.638 9.840 11.055 12 0.619 0.757 9.846 11.222 13 0.619 0.757 9.846 11.223 14 0.414 0.318 9.837 10.569 15 0.414 0.318 9.837 10.569 16 0.414 0.318 9.837 10.569 17 0.414 0.318 9.837 10.569 18 0.414 0.318 9.837 10.569 19 0.415 0.319 9.837 10.571 20 0.477 0.418 9.834 10.730 21 0.414 0.318 9.837 10.569 22 0.576 0.638 9.840 11.055 23 0.619 0.755 9.846 11.220 24 0.414 0.318 9.837 10.569 25 0.619 0.757 9.846 11.222 26 0.619 0.757 9.846 11.222 27 0.414 0.318 9.837 10.569 28 0.619 0.757 9.846 11.222 29 0.619 0.757 9.846 11.223 30 0.414 0.318 9.837 10.569 31 0.619 0.757 9.846 11.223 32 0.477 0.418 9.834 10.730 33 1.553 3.323 0.000 4.876 34 1.554 3.311 0.000 4.865 35 1.554 3.311 0.000 4.865 36 1.554 3.314 0.000 4.868 37 1.554 3.310 0.000 4.865 38 1.554 3.310 0.000 4.865 39 1.554 3.310 0.000 4.865 40 1.554 3.310 0.000 4.865 41 1.554 3.311 0.000 4.865 42 1.554 3.310 0.000 4.865 43 1.553 3.323 0.000 4.876 44 1.554 3.310 0.000 4.865 45 1.554 3.311 0.000 4.865 46 1.554 3.310 0.000 4.865 47 1.554 3.314 0.000 4.868 48 1.554 3.310 0.000 4.865 49 1.305 2.556 0.000 3.861 50 1.306 2.543 0.000 3.849 51 1.305 2.556 0.000 3.861 52 1.305 2.559 0.000 3.864 53 1.305 2.559 0.000 3.864 54 1.305 2.559 0.000 3.865 55 1.305 2.560 0.000 3.865 56 1.305 2.560 0.000 3.865 57 1.305 2.560 0.000 3.865 58 1.305 2.560 0.000 3.865 59 1.305 2.559 0.000 3.865 60 1.305 2.559 0.000 3.865 61 1.305 2.559 0.000 3.864 62 1.305 2.559 0.000 3.864 63 1.305 2.559 0.000 3.865 64 1.306 2.543 0.000 3.849 ------------------------------------------------ tot 62.325 111.067 314.911 488.302 total amount of memory used by VASP on root node 146148. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 11200. kBytes fftplans : 3430. kBytes grid : 5043. kBytes one-center: 171. kBytes wavefun : 96304. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 598.149 User time (sec): 583.900 System time (sec): 14.249 Elapsed time (sec): 653.820 Maximum memory used (kb): 152156. Average memory used (kb): 0. Minor page faults: 81395 Major page faults: 0 Voluntary context switches: 1264