vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 17:39:32 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 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 use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 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 H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80 32 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 36 2.78 10 2.79 1 2.79 11 2.80 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 19 2.77 24 2.77 44 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78 35 2.79 16 2.80 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77 39 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 44 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.78 17 2.78 28 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 21 2.77 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.55 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72 68 0.091 0.560 0.319- 70 0.98 67 1.56 51 2.72 69 0.419 0.442 0.324- 65 0.98 66 0.99 70 0.159 0.460 0.318- 68 0.98 67 0.99 71 0.563 0.448 0.404- 72 0.305 0.578 0.415- 73 0.435 0.447 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663976510 0.665110560 0.999921150 0.414198890 0.914894710 0.999811310 0.414182380 0.665168880 0.999870360 0.164029040 0.915194250 0.999661640 0.914190340 0.414967200 0.000242670 0.914084710 0.165173780 0.999901860 0.664277990 0.414915670 0.999789510 0.164132970 0.165213340 0.000323080 0.913865180 0.915215330 0.999659750 0.913946790 0.665012860 0.999988650 0.664101770 0.914967220 0.999773210 0.163966690 0.665131440 0.999819520 0.664307320 0.164825820 0.999852800 0.414183140 0.414843590 0.999807470 0.414095120 0.164867210 0.000173830 0.164023160 0.414861210 0.000243440 0.747662930 0.748016810 0.078813780 0.747822830 0.498214230 0.078862230 0.497770510 0.748129300 0.078913640 0.998068840 0.497996060 0.079383780 0.497601310 0.998076170 0.078861270 0.247619040 0.248676170 0.079633950 0.247830050 0.998418450 0.078758090 0.998445160 0.248832530 0.079386480 0.497799670 0.498040310 0.078513910 0.247594460 0.748425220 0.078493980 0.247611500 0.498111040 0.078817260 0.997628030 0.747989300 0.078567650 0.747907010 0.248279430 0.078800920 0.747456280 0.998422810 0.078757550 0.497100210 0.248361370 0.078824600 0.997525600 0.998876380 0.078550430 0.329986640 0.331872390 0.157162790 0.081177830 0.581414200 0.156945370 0.082131880 0.332290510 0.158398450 0.830993690 0.581182590 0.156820560 0.580999640 0.081618950 0.156627900 0.581372520 0.831293680 0.156627600 0.331131290 0.081002260 0.156939730 0.831126250 0.831932240 0.156259830 0.581634970 0.580744850 0.156562400 0.581858180 0.330608750 0.156034370 0.331259740 0.582211830 0.155867500 0.832184460 0.330863920 0.156606480 0.330733490 0.831927510 0.156358430 0.081132980 0.082105310 0.156681450 0.080276990 0.832797060 0.155822240 0.831297540 0.081720050 0.156641850 0.414614800 0.414513710 0.233400020 0.415325740 0.162649610 0.235845250 0.161427770 0.415700530 0.238089490 0.665078920 0.163825390 0.236005270 0.163770130 0.667847670 0.234338670 0.914267330 0.915195720 0.235705970 0.911959060 0.666899610 0.235377090 0.664461670 0.914546680 0.235839120 0.164733760 0.162978650 0.236456250 0.912475560 0.414760810 0.236345900 0.914620920 0.164307030 0.236045700 0.665464270 0.414320000 0.235573630 0.414796140 0.914150680 0.235961850 0.415204980 0.665541700 0.235549910 0.164687540 0.914845770 0.235610500 0.664204050 0.664685260 0.236007240 0.514224570 0.365161160 0.318154950 0.422076240 0.525844090 0.314167340 0.251166430 0.453815670 0.320957980 0.091244890 0.560279220 0.318562460 0.419292720 0.441886460 0.323757370 0.159140770 0.460227620 0.317941470 0.563476250 0.448199870 0.404474600 0.304705240 0.578067020 0.415231950 0.435440930 0.447254800 0.413244680 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 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; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before 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 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66397651 0.66511056 0.99992115 0.41419889 0.91489471 0.99981131 0.41418238 0.66516888 0.99987036 0.16402904 0.91519425 0.99966164 0.91419034 0.41496720 0.00024267 0.91408471 0.16517378 0.99990186 0.66427799 0.41491567 0.99978951 0.16413297 0.16521334 0.00032308 0.91386518 0.91521533 0.99965975 0.91394679 0.66501286 0.99998865 0.66410177 0.91496722 0.99977321 0.16396669 0.66513144 0.99981952 0.66430732 0.16482582 0.99985280 0.41418314 0.41484359 0.99980747 0.41409512 0.16486721 0.00017383 0.16402316 0.41486121 0.00024344 0.74766293 0.74801681 0.07881378 0.74782283 0.49821423 0.07886223 0.49777051 0.74812930 0.07891364 0.99806884 0.49799606 0.07938378 0.49760131 0.99807617 0.07886127 0.24761904 0.24867617 0.07963395 0.24783005 0.99841845 0.07875809 0.99844516 0.24883253 0.07938648 0.49779967 0.49804031 0.07851391 0.24759446 0.74842522 0.07849398 0.24761150 0.49811104 0.07881726 0.99762803 0.74798930 0.07856765 0.74790701 0.24827943 0.07880092 0.74745628 0.99842281 0.07875755 0.49710021 0.24836137 0.07882460 0.99752560 0.99887638 0.07855043 0.32998664 0.33187239 0.15716279 0.08117783 0.58141420 0.15694537 0.08213188 0.33229051 0.15839845 0.83099369 0.58118259 0.15682056 0.58099964 0.08161895 0.15662790 0.58137252 0.83129368 0.15662760 0.33113129 0.08100226 0.15693973 0.83112625 0.83193224 0.15625983 0.58163497 0.58074485 0.15656240 0.58185818 0.33060875 0.15603437 0.33125974 0.58221183 0.15586750 0.83218446 0.33086392 0.15660648 0.33073349 0.83192751 0.15635843 0.08113298 0.08210531 0.15668145 0.08027699 0.83279706 0.15582224 0.83129754 0.08172005 0.15664185 0.41461480 0.41451371 0.23340002 0.41532574 0.16264961 0.23584525 0.16142777 0.41570053 0.23808949 0.66507892 0.16382539 0.23600527 0.16377013 0.66784767 0.23433867 0.91426733 0.91519572 0.23570597 0.91195906 0.66689961 0.23537709 0.66446167 0.91454668 0.23583912 0.16473376 0.16297865 0.23645625 0.91247556 0.41476081 0.23634590 0.91462092 0.16430703 0.23604570 0.66546427 0.41432000 0.23557363 0.41479614 0.91415068 0.23596185 0.41520498 0.66554170 0.23554991 0.16468754 0.91484577 0.23561050 0.66420405 0.66468526 0.23600724 0.51422457 0.36516116 0.31815495 0.42207624 0.52584409 0.31416734 0.25116643 0.45381567 0.32095798 0.09124489 0.56027922 0.31856246 0.41929272 0.44188646 0.32375737 0.15914077 0.46022762 0.31794147 0.56347625 0.44819987 0.40447460 0.30470524 0.57806702 0.41523195 0.43544093 0.44725480 0.41324468 position of ions in cartesian coordinates (Angst): 11.04844794 6.38608355 29.05011983 9.66385440 8.78439527 29.04692871 8.27932877 6.38664351 29.04864426 6.89190685 8.78727132 29.04258044 12.43588643 3.98432286 0.00705015 11.04999805 1.58592214 29.04955941 9.66484762 3.98382810 29.04629537 2.73557762 1.58630197 0.00938625 15.20538178 8.78747372 29.04252553 13.81930176 6.38514548 29.05208087 12.43490452 8.78509148 29.04582181 5.50500496 6.38628403 29.04716723 8.27881228 1.58258118 29.04813410 6.89167153 3.98313602 29.04681715 5.50496416 1.58297859 0.00505018 4.11827059 3.98330520 0.00707252 12.43585751 7.18211097 2.28973030 11.05286226 4.78362229 2.29113789 9.66594890 7.18319104 2.29263147 13.82610526 4.78152752 2.30629017 11.04964091 9.58306513 2.29111000 4.12385131 2.38767341 2.31355821 8.28234941 9.58635154 2.28811237 12.44905197 2.38917471 2.30636861 8.27991644 4.78195239 2.28101835 6.89391254 7.18603233 2.28043934 5.50649739 4.78263151 2.28983140 15.20704300 7.18184683 2.28257963 9.66829455 2.38386410 2.28935668 13.82167948 9.58639340 2.28809668 6.88807894 2.38465085 2.29004465 16.59668729 9.59074837 2.28207935 5.49824670 3.18648498 4.56595791 4.12305086 5.58246987 4.55964133 2.75262366 3.19049958 4.60185681 12.43490018 5.58024605 4.55601530 6.89393528 0.78366736 4.55041806 11.05385356 7.98169690 4.55040935 4.12025136 0.77774618 4.55947748 13.82638794 7.98782806 4.53972474 9.66785847 5.57604308 4.54851513 8.28371627 3.17435210 4.53317459 6.90010554 5.59012834 4.52832661 11.06047315 3.17680212 4.54979576 8.27855738 7.98778264 4.54258931 1.35465987 0.78833716 4.55197382 5.50659159 7.99613166 4.52701170 9.66952344 0.78463807 4.55082334 6.89462862 3.97996866 6.78083322 5.50631476 1.56168622 6.85187304 4.09414849 3.99136396 6.91707363 8.28182110 1.57297552 6.85652201 5.51788300 6.41236401 6.80810326 15.20973167 8.78728543 6.84782662 13.80772311 6.40326118 6.83827187 12.43656345 8.78105365 6.85169495 2.72985063 1.56484551 6.86962407 12.41573072 3.98234120 6.86641813 11.05113817 1.57760000 6.85769660 9.67469772 3.97810875 6.84398183 9.66635156 8.77725144 6.85526055 8.29273294 6.39022316 6.84329270 6.89727579 8.78392537 6.84505299 11.04861302 6.38200002 6.85657924 7.72540877 3.50610833 9.24316825 7.59450723 5.04891141 9.12731856 5.30036138 4.35732788 9.32460302 4.11750265 5.37954158 9.25500739 7.09823172 4.24278913 9.40593205 4.31562644 4.41889245 9.23696614 8.73177812 4.30340757 11.75096216 6.58272191 5.55033179 12.06348911 7.30702443 4.29433344 12.00575413 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 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 MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4687 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4216705E+04 (-0.2538109E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14403.313695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151407 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400662.96367818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35214146 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00238565 eigenvalues EBANDS = 2461.97067709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.70455829 eV energy without entropy = 4216.70694394 energy(sigma->0) = 4216.70535351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4322966E+04 (-0.3928021E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14403.313695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151407 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400662.96367818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35214146 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00249725 eigenvalues EBANDS = -1860.99508622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.26131661 eV energy without entropy = -106.25881936 energy(sigma->0) = -106.26048420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3211720E+03 (-0.3002432E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14403.313695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151407 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400662.96367818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35214146 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01185961 eigenvalues EBANDS = -2182.18143352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43330706 eV energy without entropy = -427.44516666 energy(sigma->0) = -427.43726026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8447024E+01 (-0.8353336E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14403.313695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151407 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400662.96367818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35214146 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01291528 eigenvalues EBANDS = -2190.62951320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88033107 eV energy without entropy = -435.89324635 energy(sigma->0) = -435.88463616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2722244E+00 (-0.2715705E+00) number of electron 674.0000008 magnetization 69.8746409 augmentation part 188.3536484 magnetization 53.6298773 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14403.313695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99530E+01 rms(broyden)= 0.99526E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151407 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400662.96367818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35214146 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01293442 eigenvalues EBANDS = -2190.90175679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.15255551 eV energy without entropy = -436.16548993 energy(sigma->0) = -436.15686698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4691112E+02 (-0.1101228E+02) number of electron 674.0000009 magnetization 67.0814880 augmentation part 199.4515422 magnetization 50.8826520 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.833930 electrons x Angstroem Tr[quadrupol] -14390.582197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020345 eV added-field ion interaction 42.082689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72066E+01 rms(broyden)= 0.72059E+01 rms(prec ) = 0.77193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.71456045 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -399804.22580109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86554514 PAW double counting = 52076.72783378 -50368.58959828 entropy T*S EENTRO = 0.01748422 eigenvalues EBANDS = -2959.60582665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24143662 eV energy without entropy = -389.25892084 energy(sigma->0) = -389.24726470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.4087213E+03 (-0.4301255E+02) number of electron 674.0000008 magnetization 65.5367175 augmentation part 181.3391921 magnetization 46.9402488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.504405 electrons x Angstroem Tr[quadrupol] -14391.722874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.237724 eV added-field ion interaction -464.079704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14867E+02 rms(broyden)= 0.14866E+02 rms(prec ) = 0.20016E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6086 1.0691 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 888.33478901 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400673.59022874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.88779786 PAW double counting = 56003.37812065 -54328.27800288 entropy T*S EENTRO = 0.00202390 eigenvalues EBANDS = -1951.55162300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -797.96275740 eV energy without entropy = -797.96478130 energy(sigma->0) = -797.96343203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10042 total energy-change (2. order) : 0.3015296E+03 (-0.1153620E+02) number of electron 674.0000008 magnetization 62.7254436 augmentation part 196.0117630 magnetization 50.4189728 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.537689 electrons x Angstroem Tr[quadrupol] -14406.267609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.188402 eV added-field ion interaction 135.631126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90887E+01 rms(broyden)= 0.90884E+01 rms(prec ) = 0.10275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 1.4011 0.3296 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.09494067 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400368.64310219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71522035 PAW double counting = 57922.78299592 -56271.97958765 entropy T*S EENTRO = -0.02395493 eigenvalues EBANDS = -2531.23403382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.43315587 eV energy without entropy = -496.40920093 energy(sigma->0) = -496.42517089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.8358136E+02 (-0.6682271E+01) number of electron 674.0000009 magnetization 60.2263146 augmentation part 200.5395110 magnetization 49.0972492 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.109075 electrons x Angstroem Tr[quadrupol] -14381.042023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -6.155115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55700E+01 rms(broyden)= 0.55697E+01 rms(prec ) = 0.73588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 1.7008 0.6327 0.3805 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49675332 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -399741.46185252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.95603613 PAW double counting = 60653.87938328 -59032.63019628 entropy T*S EENTRO = -0.01368917 eigenvalues EBANDS = -2907.93259350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85179293 eV energy without entropy = -412.83810376 energy(sigma->0) = -412.84722988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) : 0.1937571E+02 (-0.4152517E+01) number of electron 674.0000009 magnetization 58.5955566 augmentation part 200.0210343 magnetization 43.6385588 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.297774 electrons x Angstroem Tr[quadrupol] -14407.357059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154462 eV added-field ion interaction -102.241271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44211E+01 rms(broyden)= 0.44208E+01 rms(prec ) = 0.63082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 1.8369 0.6363 0.4448 0.3818 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.25648329 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400370.61394527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35070875 PAW double counting = 61183.90358146 -59555.93282240 entropy T*S EENTRO = -0.02201880 eigenvalues EBANDS = -2172.27243692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.47608408 eV energy without entropy = -393.45406528 energy(sigma->0) = -393.46874448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.7927081E+01 (-0.2295706E+01) number of electron 674.0000009 magnetization 56.8642201 augmentation part 199.4676839 magnetization 40.5062474 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.826572 electrons x Angstroem Tr[quadrupol] -14421.410542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019988 eV added-field ion interaction -41.711348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43253E+01 rms(broyden)= 0.43251E+01 rms(prec ) = 0.54269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.1162 0.7104 0.4209 0.4209 0.1251 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.92088040 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400619.47117100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.85641228 PAW double counting = 61646.12382204 -60019.56547682 entropy T*S EENTRO = -0.01395274 eigenvalues EBANDS = -1976.25388299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54900303 eV energy without entropy = -385.53505029 energy(sigma->0) = -385.54435212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10013 total energy-change (2. order) : 0.9359223E+01 (-0.7845153E+00) number of electron 674.0000009 magnetization 55.8188897 augmentation part 200.5163227 magnetization 39.6519114 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.052312 electrons x Angstroem Tr[quadrupol] -14413.099138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.171564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28558E+01 rms(broyden)= 0.28549E+01 rms(prec ) = 0.36268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.0669 0.5839 0.5839 0.4296 0.4296 0.1244 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82370030 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400410.91936026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.76276115 PAW double counting = 62378.47192282 -60760.96601215 entropy T*S EENTRO = 0.01187478 eigenvalues EBANDS = -2208.22903214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18977969 eV energy without entropy = -376.20165447 energy(sigma->0) = -376.19373795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.6894567E+00 (-0.3273258E+00) number of electron 674.0000009 magnetization 55.1840973 augmentation part 200.8802993 magnetization 39.2229730 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.344239 electrons x Angstroem Tr[quadrupol] -14407.015587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003467 eV added-field ion interaction 10.181777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23240E+01 rms(broyden)= 0.23240E+01 rms(prec ) = 0.29708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.0780 0.5291 0.5291 0.5533 0.1246 0.3822 0.3822 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83052635 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400281.55876488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.57790192 PAW double counting = 62224.15260469 -60605.78112606 entropy T*S EENTRO = -0.00213923 eigenvalues EBANDS = -2344.57369163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.50032304 eV energy without entropy = -375.49818381 energy(sigma->0) = -375.49960996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) : 0.1116072E+01 (-0.1288204E+00) number of electron 674.0000009 magnetization 53.7688031 augmentation part 200.9439995 magnetization 38.0109988 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.397064 electrons x Angstroem Tr[quadrupol] -14403.642773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004612 eV added-field ion interaction 11.744211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15188E+01 rms(broyden)= 0.15188E+01 rms(prec ) = 0.17989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6253 2.1161 0.7600 0.7600 0.5762 0.4261 0.4261 0.1246 0.2470 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39181561 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400214.94281852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.00189676 PAW double counting = 62224.80455772 -60606.49722054 entropy T*S EENTRO = -0.01398751 eigenvalues EBANDS = -2409.98286021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.38425089 eV energy without entropy = -374.37026337 energy(sigma->0) = -374.37958838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3386026E+01 (-0.1193017E+00) number of electron 674.0000009 magnetization 51.7492523 augmentation part 201.0935616 magnetization 35.9959371 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.527773 electrons x Angstroem Tr[quadrupol] -14397.842697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008149 eV added-field ion interaction 15.610260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12131E+01 rms(broyden)= 0.12130E+01 rms(prec ) = 0.13209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 2.0845 0.9344 0.9344 0.5410 0.5410 0.3638 0.3638 0.1246 0.2355 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25432791 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400102.46416661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.69836332 PAW double counting = 62301.25889052 -60683.78537353 entropy T*S EENTRO = -0.00890671 eigenvalues EBANDS = -2525.57777774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.77027703 eV energy without entropy = -377.76137031 energy(sigma->0) = -377.76730812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.5400382E+01 (-0.1198271E+00) number of electron 674.0000009 magnetization 48.7739025 augmentation part 201.0087364 magnetization 33.4449330 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.745408 electrons x Angstroem Tr[quadrupol] -14396.241606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016255 eV added-field ion interaction 44.287640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12632E+01 rms(broyden)= 0.12631E+01 rms(prec ) = 0.14856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 1.8469 1.1913 1.1913 0.6750 0.6750 0.3892 0.3892 0.1246 0.3225 0.2510 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.92360100 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400067.44803008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41305219 PAW double counting = 62275.78027030 -60656.97091100 entropy T*S EENTRO = -0.01108349 eigenvalues EBANDS = -2592.71192409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17065936 eV energy without entropy = -383.15957587 energy(sigma->0) = -383.16696487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.5753627E+01 (-0.2130994E+00) number of electron 674.0000009 magnetization 46.6602957 augmentation part 200.5584494 magnetization 31.9648361 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.844140 electrons x Angstroem Tr[quadrupol] -14397.171254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020847 eV added-field ion interaction 60.228104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92823E+00 rms(broyden)= 0.92820E+00 rms(prec ) = 0.99622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6706 1.8296 1.8296 0.9100 0.6861 0.6861 0.5733 0.3712 0.3712 0.1246 0.2532 0.2263 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.85947425 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400095.17761284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.80537386 PAW double counting = 62161.82104705 -60539.80311671 entropy T*S EENTRO = -0.00392319 eigenvalues EBANDS = -2586.27989459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92428636 eV energy without entropy = -388.92036317 energy(sigma->0) = -388.92297863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.3075463E+01 (-0.7377370E-01) number of electron 674.0000009 magnetization 44.6463353 augmentation part 200.4485422 magnetization 30.3209599 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.928810 electrons x Angstroem Tr[quadrupol] -14397.171932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025238 eV added-field ion interaction 71.811646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62834E+00 rms(broyden)= 0.62833E+00 rms(prec ) = 0.64601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 1.9182 1.9182 0.6613 0.6613 0.8639 0.7410 0.3965 0.3965 0.3737 0.1246 0.2480 0.2378 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.43862381 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400093.74907730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.58722059 PAW double counting = 62143.08977049 -60520.33904093 entropy T*S EENTRO = -0.01060406 eigenvalues EBANDS = -2600.87100758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.99974919 eV energy without entropy = -391.98914513 energy(sigma->0) = -391.99621450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.2660637E+01 (-0.4538244E-01) number of electron 674.0000009 magnetization 41.6101268 augmentation part 200.4785102 magnetization 27.9261415 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.987156 electrons x Angstroem Tr[quadrupol] -14396.079662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028509 eV added-field ion interaction 76.322769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65251E+00 rms(broyden)= 0.65250E+00 rms(prec ) = 0.71776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 2.1064 2.1064 0.8937 0.8937 0.7070 0.7070 0.6354 0.3924 0.3924 0.1246 0.3093 0.2489 0.2301 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.94647666 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400070.26519444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.64700535 PAW double counting = 62162.37499684 -60540.07381389 entropy T*S EENTRO = -0.01327321 eigenvalues EBANDS = -2629.13094961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.66038649 eV energy without entropy = -394.64711329 energy(sigma->0) = -394.65596209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.3195774E+01 (-0.9539626E-01) number of electron 674.0000009 magnetization 38.3636670 augmentation part 200.5013385 magnetization 25.7529242 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.018760 electrons x Angstroem Tr[quadrupol] -14395.013355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030364 eV added-field ion interaction 72.687016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75655E+00 rms(broyden)= 0.75654E+00 rms(prec ) = 0.88083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.3066 2.3066 1.0676 1.0676 0.6879 0.6879 0.6259 0.3856 0.3856 0.1246 0.3479 0.2941 0.2422 0.2247 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.30886899 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400054.53942289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.56057282 PAW double counting = 62144.07951765 -60522.01756425 entropy T*S EENTRO = -0.01392156 eigenvalues EBANDS = -2642.08857718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.85616061 eV energy without entropy = -397.84223905 energy(sigma->0) = -397.85152009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) :-0.2760175E+01 (-0.9820297E-01) number of electron 674.0000009 magnetization 34.7989217 augmentation part 200.4398665 magnetization 23.3523911 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.992671 electrons x Angstroem Tr[quadrupol] -14394.628824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028828 eV added-field ion interaction 56.016744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74348E+00 rms(broyden)= 0.74347E+00 rms(prec ) = 0.87830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 2.5641 2.5641 1.2325 1.2325 0.6624 0.6624 0.5918 0.5918 0.3852 0.3852 0.3339 0.1246 0.2418 0.2349 0.1861 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.64013225 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400060.15980274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.74366089 PAW double counting = 62096.72780393 -60474.52149625 entropy T*S EENTRO = -0.01492276 eigenvalues EBANDS = -2620.88607715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.61633602 eV energy without entropy = -400.60141327 energy(sigma->0) = -400.61136177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12113 total energy-change (2. order) :-0.3004483E+01 (-0.1032920E+00) number of electron 674.0000009 magnetization 28.8976391 augmentation part 200.2987229 magnetization 18.8130587 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.872572 electrons x Angstroem Tr[quadrupol] -14395.871885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022275 eV added-field ion interaction 49.239531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66075E+00 rms(broyden)= 0.66074E+00 rms(prec ) = 0.78061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 4.0213 2.4311 1.3846 1.3846 0.6712 0.6712 0.6636 0.6636 0.3875 0.3875 0.4143 0.1246 0.2910 0.2494 0.2289 0.1862 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.86947318 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400088.22390995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.56670442 PAW double counting = 62011.45998681 -60388.70223276 entropy T*S EENTRO = -0.01829254 eigenvalues EBANDS = -2587.42691427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.62081932 eV energy without entropy = -403.60252677 energy(sigma->0) = -403.61472180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13003 total energy-change (2. order) :-0.4399451E+01 (-0.2013083E+00) number of electron 674.0000009 magnetization 26.1983612 augmentation part 200.0625468 magnetization 18.6151464 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.569983 electrons x Angstroem Tr[quadrupol] -14398.417604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009505 eV added-field ion interaction 28.763081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66484E+00 rms(broyden)= 0.66483E+00 rms(prec ) = 0.80141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 4.4612 2.4946 1.4184 1.4184 0.6759 0.6759 0.6486 0.6486 0.4708 0.3867 0.3867 0.1246 0.2833 0.2639 0.2242 0.2242 0.1859 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.40579335 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400143.31066307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27497670 PAW double counting = 61861.75852535 -60238.13700078 entropy T*S EENTRO = -0.02495152 eigenvalues EBANDS = -2513.84131662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02027079 eV energy without entropy = -407.99531927 energy(sigma->0) = -408.01195361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.1524734E+01 (-0.4154330E-01) number of electron 674.0000009 magnetization 25.4250994 augmentation part 199.9727435 magnetization 19.1006298 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.471278 electrons x Angstroem Tr[quadrupol] -14400.747845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006498 eV added-field ion interaction 40.655597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59165E+00 rms(broyden)= 0.59165E+00 rms(prec ) = 0.69329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 4.4369 2.4825 1.4139 1.4139 0.6755 0.6755 0.6529 0.6529 0.4766 0.3868 0.3868 0.1246 0.2880 0.2668 0.2311 0.2311 0.1860 0.1952 0.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.30131578 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400172.82590401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01845666 PAW double counting = 61796.38719484 -60172.48464374 entropy T*S EENTRO = -0.02389250 eigenvalues EBANDS = -2496.77189719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54500436 eV energy without entropy = -409.52111186 energy(sigma->0) = -409.53704020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.5343827E+00 (-0.5078873E-02) number of electron 674.0000009 magnetization 25.3746257 augmentation part 199.9604691 magnetization 19.4192683 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.459501 electrons x Angstroem Tr[quadrupol] -14401.677422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006177 eV added-field ion interaction 47.865509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55955E+00 rms(broyden)= 0.55955E+00 rms(prec ) = 0.64316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 4.4308 2.4652 1.4054 1.4054 0.5890 0.6769 0.6769 0.6545 0.6545 0.5219 0.3869 0.3869 0.1246 0.2917 0.2917 0.2352 0.2352 0.2047 0.1867 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.51154901 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400181.11157711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52419397 PAW double counting = 61779.88436985 -60155.95185032 entropy T*S EENTRO = -0.02501373 eigenvalues EBANDS = -2495.76542455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07938707 eV energy without entropy = -410.05437334 energy(sigma->0) = -410.07104916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11135 total energy-change (2. order) :-0.1289040E+00 (-0.1026839E-02) number of electron 674.0000009 magnetization 25.1918993 augmentation part 199.9580542 magnetization 19.2666633 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.474488 electrons x Angstroem Tr[quadrupol] -14401.884082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006587 eV added-field ion interaction 53.673832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55029E+00 rms(broyden)= 0.55029E+00 rms(prec ) = 0.62759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 4.4367 2.4653 1.4050 1.4050 0.5207 0.6766 0.6766 0.6577 0.6577 0.5160 0.3870 0.3870 0.1246 0.2922 0.2922 0.2355 0.2355 0.2027 0.1859 0.1859 0.0449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.31946208 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400181.56838423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38968210 PAW double counting = 61778.96880592 -60155.03804921 entropy T*S EENTRO = -0.02537056 eigenvalues EBANDS = -2501.10880294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20829104 eV energy without entropy = -410.18292048 energy(sigma->0) = -410.19983419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.1338790E+00 (-0.3282816E-03) number of electron 674.0000009 magnetization 28.0509364 augmentation part 199.9599611 magnetization 22.2330323 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.468420 electrons x Angstroem Tr[quadrupol] -14401.950776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006419 eV added-field ion interaction 54.384991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57260E+00 rms(broyden)= 0.57260E+00 rms(prec ) = 0.66207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 4.4210 2.3876 2.3191 1.3529 1.3529 0.6829 0.6829 0.6891 0.6891 0.5866 0.5866 0.3839 0.3839 0.3720 0.1246 0.3155 0.2589 0.2491 0.2299 0.1861 0.1952 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.03078806 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400181.05301819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27119022 PAW double counting = 61775.11526881 -60151.18976823 entropy T*S EENTRO = -0.02418238 eigenvalues EBANDS = -2502.34681412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34217002 eV energy without entropy = -410.31798765 energy(sigma->0) = -410.33410923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16781 total energy-change (2. order) : 0.1163435E+01 (-0.2899242E-01) number of electron 674.0000009 magnetization 31.3782872 augmentation part 199.9528294 magnetization 23.7455656 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.589792 electrons x Angstroem Tr[quadrupol] -14401.414563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010177 eV added-field ion interaction 47.359993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43548E+00 rms(broyden)= 0.43546E+00 rms(prec ) = 0.45540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 4.7367 4.1540 2.3043 1.3346 1.3346 0.6800 0.6800 0.7461 0.7461 0.6024 0.6024 0.5375 0.3847 0.3847 0.1246 0.3322 0.3322 0.2523 0.2523 0.2293 0.1861 0.1946 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.00203329 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400188.01634763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42313339 PAW double counting = 61847.00715804 -60223.27401867 entropy T*S EENTRO = -0.02360146 eigenvalues EBANDS = -2488.15145748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17873472 eV energy without entropy = -409.15513326 energy(sigma->0) = -409.17086757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17153 total energy-change (2. order) :-0.4677788E-02 (-0.3393534E-01) number of electron 674.0000009 magnetization 35.2501249 augmentation part 199.9579191 magnetization 25.9549448 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.798966 electrons x Angstroem Tr[quadrupol] -14402.191961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018675 eV added-field ion interaction 83.227062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66840E+00 rms(broyden)= 0.66838E+00 rms(prec ) = 0.84000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 5.7347 4.7048 2.3416 1.3484 1.3484 0.7953 0.7953 0.6751 0.6751 0.6199 0.6199 0.5340 0.3853 0.3853 0.3404 0.3404 0.1246 0.2656 0.2487 0.2300 0.1861 0.2142 0.1943 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.86060378 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400189.24431974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85162998 PAW double counting = 61905.77243789 -60282.16604393 entropy T*S EENTRO = -0.01198473 eigenvalues EBANDS = -2523.10010156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18341251 eV energy without entropy = -409.17142778 energy(sigma->0) = -409.17941760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16651 total energy-change (2. order) : 0.9722490E+00 (-0.2589317E-01) number of electron 674.0000009 magnetization 29.8942919 augmentation part 199.9239273 magnetization 19.2475992 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.972887 electrons x Angstroem Tr[quadrupol] -14402.523927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027691 eV added-field ion interaction 112.955124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93915E+00 rms(broyden)= 0.93914E+00 rms(prec ) = 0.12240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 5.1747 3.6975 2.3229 1.3492 1.3492 0.8033 0.8033 0.6773 0.6773 0.6261 0.6261 0.4038 0.5685 0.3849 0.3849 0.3359 0.3359 0.1246 0.2660 0.2474 0.2344 0.2280 0.1861 0.1944 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1466.57965018 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400188.19389573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.41375473 PAW double counting = 61963.99980233 -60340.55364618 entropy T*S EENTRO = -0.00646869 eigenvalues EBANDS = -2554.30472596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.21116351 eV energy without entropy = -408.20469482 energy(sigma->0) = -408.20900728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16764 total energy-change (2. order) :-0.6446520E+00 (-0.5535036E-01) number of electron 674.0000009 magnetization 22.9955931 augmentation part 199.9255858 magnetization 14.2165811 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.739469 electrons x Angstroem Tr[quadrupol] -14403.460810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015997 eV added-field ion interaction 88.060864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69360E+00 rms(broyden)= 0.69360E+00 rms(prec ) = 0.87359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 6.1533 2.3064 1.7573 1.7573 1.3855 1.3855 0.8432 0.8432 0.6778 0.6778 0.6533 0.6533 0.5485 0.3855 0.3855 0.4007 0.1246 0.3406 0.3170 0.2520 0.2520 0.2291 0.2221 0.1861 0.1943 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.69708364 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400204.05038331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38275756 PAW double counting = 61878.86970998 -60255.17572297 entropy T*S EENTRO = -0.01565400 eigenvalues EBANDS = -2513.41797218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85581548 eV energy without entropy = -408.84016148 energy(sigma->0) = -408.85059748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17625 total energy-change (2. order) :-0.2178486E+01 (-0.1147277E+00) number of electron 674.0000009 magnetization 13.9032543 augmentation part 199.8732648 magnetization 8.2221903 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.215667 electrons x Angstroem Tr[quadrupol] -14404.498416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction 12.813612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57000E+00 rms(broyden)= 0.56996E+00 rms(prec ) = 0.61153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 9.8389 2.2154 1.9673 1.9673 1.4995 1.4995 1.0511 1.0511 0.6812 0.6812 0.6218 0.6218 0.5654 0.5654 0.3848 0.3848 0.1246 0.3357 0.3357 0.2806 0.2463 0.2463 0.2293 0.1945 0.1861 0.1885 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.46446810 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400246.95665934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14218544 PAW double counting = 61777.05540940 -60153.21027826 entropy T*S EENTRO = -0.02837946 eigenvalues EBANDS = -2395.35541345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03430176 eV energy without entropy = -411.00592231 energy(sigma->0) = -411.02484194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17570 total energy-change (2. order) :-0.1895597E+01 (-0.9813753E-01) number of electron 674.0000009 magnetization 6.8956965 augmentation part 199.8605748 magnetization 4.6131125 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.285994 electrons x Angstroem Tr[quadrupol] -14410.447390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002393 eV added-field ion interaction -11.872220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68511E+00 rms(broyden)= 0.68508E+00 rms(prec ) = 0.78547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 13.4742 2.1121 1.8032 1.8032 1.6587 1.6587 1.0773 1.0773 0.6813 0.6813 0.6031 0.6031 0.5160 0.5160 0.4709 0.3839 0.3839 0.1246 0.3446 0.3180 0.2591 0.2437 0.2437 0.2284 0.1945 0.1861 0.1551 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.77760399 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400326.91432349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57670799 PAW double counting = 61676.67343397 -60052.87583281 entropy T*S EENTRO = -0.00047033 eigenvalues EBANDS = -2291.02138421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92989908 eV energy without entropy = -412.92942875 energy(sigma->0) = -412.92974230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16803 total energy-change (2. order) :-0.1031880E+01 (-0.3753405E-01) number of electron 674.0000009 magnetization 5.4367871 augmentation part 199.8681719 magnetization 4.4691758 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.581308 electrons x Angstroem Tr[quadrupol] -14413.810427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009886 eV added-field ion interaction -39.741072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57748E+00 rms(broyden)= 0.57746E+00 rms(prec ) = 0.69949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 14.6484 2.0778 1.7189 1.7189 1.7319 1.7319 0.9960 0.9960 0.6828 0.6828 0.6152 0.6152 0.6068 0.4691 0.4691 0.3848 0.3848 0.3626 0.1246 0.3130 0.2755 0.2755 0.2505 0.2400 0.2298 0.1944 0.1861 0.1552 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.90125885 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400370.48835910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59343793 PAW double counting = 61612.25975509 -59988.48699555 entropy T*S EENTRO = 0.00884356 eigenvalues EBANDS = -2219.60408532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96177873 eV energy without entropy = -413.97062229 energy(sigma->0) = -413.96472659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13601 total energy-change (2. order) :-0.3734025E+00 (-0.3175372E-02) number of electron 674.0000009 magnetization 5.6724666 augmentation part 199.8704120 magnetization 4.9441413 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.635573 electrons x Angstroem Tr[quadrupol] -14413.985455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011818 eV added-field ion interaction -49.139817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48320E+00 rms(broyden)= 0.48320E+00 rms(prec ) = 0.56888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 14.6977 2.0819 1.7458 1.7458 1.7314 1.7314 0.9422 0.9422 0.6792 0.6792 0.5982 0.5982 0.5352 0.5352 0.6046 0.4904 0.3853 0.3853 0.3444 0.3444 0.1246 0.3078 0.2493 0.2493 0.2310 0.2271 0.1861 0.1944 0.1552 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.50058205 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400373.10992478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12957995 PAW double counting = 61607.11981200 -59983.41701854 entropy T*S EENTRO = 0.00634146 eigenvalues EBANDS = -2207.41891913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33518119 eV energy without entropy = -414.34152265 energy(sigma->0) = -414.33729501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.3037187E+00 (-0.1048165E-02) number of electron 674.0000009 magnetization 6.0972192 augmentation part 199.8800527 magnetization 5.3421174 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.607976 electrons x Angstroem Tr[quadrupol] -14413.613237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010814 eV added-field ion interaction -50.634100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45260E+00 rms(broyden)= 0.45260E+00 rms(prec ) = 0.53493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 15.2956 1.8715 1.8715 2.0123 1.7583 1.7583 0.9297 0.9297 0.9380 0.9380 0.6756 0.6756 0.5849 0.5849 0.5878 0.5878 0.3849 0.3849 0.3776 0.3423 0.3182 0.1246 0.2626 0.2441 0.2441 0.2288 0.1552 0.1861 0.1942 0.1988 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.00730236 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400367.80141452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80330729 PAW double counting = 61619.94618602 -59996.35269133 entropy T*S EENTRO = 0.00695416 eigenvalues EBANDS = -2211.10290966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63889987 eV energy without entropy = -414.64585403 energy(sigma->0) = -414.64121792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14162 total energy-change (2. order) :-0.7497783E+00 (-0.4067732E-02) number of electron 674.0000009 magnetization 4.7896714 augmentation part 199.8954005 magnetization 3.9347823 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.586898 electrons x Angstroem Tr[quadrupol] -14413.354786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010077 eV added-field ion interaction -50.629774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42991E+00 rms(broyden)= 0.42990E+00 rms(prec ) = 0.52291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 17.5938 2.0722 2.0722 1.8401 1.8401 1.5700 1.1811 1.1811 1.0047 1.0047 0.6785 0.6785 0.5981 0.5981 0.5734 0.5734 0.4650 0.3849 0.3849 0.3503 0.1246 0.3185 0.2930 0.2508 0.2508 0.2294 0.2329 0.1944 0.1861 0.1552 0.1799 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.01236591 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400359.85003317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02448635 PAW double counting = 61665.96266991 -60042.83127175 entropy T*S EENTRO = 0.00720459 eigenvalues EBANDS = -2218.56846583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38867817 eV energy without entropy = -415.39588276 energy(sigma->0) = -415.39107970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15045 total energy-change (2. order) :-0.7596755E+00 (-0.6976448E-02) number of electron 674.0000009 magnetization 2.8015281 augmentation part 199.9607005 magnetization 2.1444722 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.639317 electrons x Angstroem Tr[quadrupol] -14413.773277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011958 eV added-field ion interaction -55.151746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33912E+00 rms(broyden)= 0.33911E+00 rms(prec ) = 0.43219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 19.7842 2.3781 2.3781 1.5853 1.5853 1.4103 1.3028 1.3028 1.0597 1.0597 0.6818 0.6818 0.6672 0.6672 0.5477 0.5477 0.5636 0.3852 0.3852 0.3952 0.1246 0.3280 0.3264 0.2814 0.2491 0.2491 0.2286 0.2286 0.1944 0.1861 0.1552 0.1792 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.48851318 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400350.81611368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03348907 PAW double counting = 61726.55960679 -60104.31326508 entropy T*S EENTRO = 0.00635002 eigenvalues EBANDS = -2221.96129980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14835371 eV energy without entropy = -416.15470372 energy(sigma->0) = -416.15047038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13499 total energy-change (2. order) :-0.1847926E+00 (-0.3032559E-02) number of electron 674.0000009 magnetization 1.5850744 augmentation part 200.0212423 magnetization 1.3108424 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.695688 electrons x Angstroem Tr[quadrupol] -14414.039085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014159 eV added-field ion interaction -57.938997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24765E+00 rms(broyden)= 0.24765E+00 rms(prec ) = 0.31269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 21.6173 2.6259 2.6259 1.5587 1.5587 1.4206 1.2965 1.2965 1.0848 1.0848 0.6828 0.6828 0.7122 0.7122 0.6106 0.5460 0.5460 0.4635 0.3852 0.3852 0.1246 0.3376 0.3376 0.3100 0.2699 0.2474 0.2474 0.2295 0.2295 0.1944 0.1861 0.1552 0.1793 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.69906029 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400339.68416162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59812550 PAW double counting = 61723.78998824 -60101.81462388 entropy T*S EENTRO = 0.00427308 eigenvalues EBANDS = -2229.78017375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33314635 eV energy without entropy = -416.33741943 energy(sigma->0) = -416.33457071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12497 total energy-change (2. order) :-0.1982324E+00 (-0.1686414E-02) number of electron 674.0000009 magnetization 1.2427187 augmentation part 200.0697913 magnetization 1.1939559 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.699579 electrons x Angstroem Tr[quadrupol] -14413.760936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014318 eV added-field ion interaction -56.175805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18599E+00 rms(broyden)= 0.18598E+00 rms(prec ) = 0.22441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 22.2599 2.7086 2.7086 1.5697 1.5697 1.4559 1.3428 1.3428 1.0515 1.0515 0.6823 0.6823 0.7135 0.7135 0.5485 0.5485 0.5908 0.4577 0.3851 0.3851 0.3697 0.3697 0.1246 0.3105 0.2716 0.2514 0.2514 0.2409 0.2291 0.2109 0.1944 0.1861 0.1552 0.1790 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.46209391 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400321.15846628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21194296 PAW double counting = 61717.38990352 -60095.53228860 entropy T*S EENTRO = 0.00220531 eigenvalues EBANDS = -2249.76113541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53137879 eV energy without entropy = -416.53358410 energy(sigma->0) = -416.53211390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.1390280E+00 (-0.4672895E-03) number of electron 674.0000009 magnetization 1.2054968 augmentation part 200.0886205 magnetization 1.2172510 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.682910 electrons x Angstroem Tr[quadrupol] -14413.461722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013644 eV added-field ion interaction -52.799715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15313E+00 rms(broyden)= 0.15313E+00 rms(prec ) = 0.18096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 22.4574 2.7396 2.7396 1.5768 1.5768 1.4722 1.3700 1.3700 1.0441 1.0441 0.6814 0.6814 0.7212 0.7212 0.5489 0.5489 0.5565 0.4881 0.4881 0.3851 0.3851 0.3593 0.1246 0.3127 0.3127 0.2772 0.2477 0.2477 0.2287 0.2250 0.1944 0.1552 0.1861 0.1819 0.1786 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.83885816 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400308.52344876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99193095 PAW double counting = 61716.79293601 -60094.97696678 entropy T*S EENTRO = 0.00305320 eigenvalues EBANDS = -2265.65113534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67040675 eV energy without entropy = -416.67345995 energy(sigma->0) = -416.67142448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) :-0.9699329E-01 (-0.2039886E-03) number of electron 674.0000009 magnetization 1.1882290 augmentation part 200.0976968 magnetization 1.2027423 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.660737 electrons x Angstroem Tr[quadrupol] -14413.201593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012772 eV added-field ion interaction -49.114024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13832E+00 rms(broyden)= 0.13832E+00 rms(prec ) = 0.16252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 22.5965 2.8146 2.8146 1.5922 1.5922 1.4590 1.3715 1.3715 1.0998 1.0998 0.6789 0.6789 0.7720 0.7720 0.7047 0.7047 0.5576 0.5576 0.5664 0.3851 0.3851 0.3754 0.3287 0.3287 0.1246 0.2898 0.2597 0.2466 0.2466 0.2294 0.2294 0.1944 0.1861 0.1552 0.1794 0.1690 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.52542017 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400299.21636028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85493810 PAW double counting = 61718.26236630 -60096.46460856 entropy T*S EENTRO = 0.00232768 eigenvalues EBANDS = -2278.58584925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76740004 eV energy without entropy = -416.76972772 energy(sigma->0) = -416.76817593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11387 total energy-change (2. order) :-0.1157506E+00 (-0.4067686E-03) number of electron 674.0000009 magnetization 1.3299719 augmentation part 200.1131640 magnetization 1.3350295 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.594395 electrons x Angstroem Tr[quadrupol] -14412.851386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010336 eV added-field ion interaction -33.541917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12742E+00 rms(broyden)= 0.12742E+00 rms(prec ) = 0.15468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 22.4703 2.9315 2.9315 1.5908 1.5908 1.3720 1.2523 1.2523 1.2005 1.2005 1.0785 1.0785 0.6814 0.6814 0.6924 0.6924 0.5574 0.5574 0.5414 0.4920 0.3851 0.3851 0.3484 0.3484 0.1246 0.3183 0.2811 0.2568 0.2473 0.2473 0.2279 0.2279 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.09996312 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400278.61522436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66492574 PAW double counting = 61721.59920285 -60099.83481682 entropy T*S EENTRO = 0.00263569 eigenvalues EBANDS = -2314.65420270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88315068 eV energy without entropy = -416.88578637 energy(sigma->0) = -416.88402924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.1226240E+00 (-0.5688117E-03) number of electron 674.0000009 magnetization 1.5563631 augmentation part 200.1306224 magnetization 1.5054398 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.501767 electrons x Angstroem Tr[quadrupol] -14411.623399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007366 eV added-field ion interaction -29.811976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12024E+00 rms(broyden)= 0.12023E+00 rms(prec ) = 0.15282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 22.2316 3.0208 3.0208 1.5880 1.5880 1.5073 1.4612 1.4612 1.2279 1.2279 1.0407 1.0407 0.6817 0.6817 0.7059 0.7059 0.5539 0.5539 0.5884 0.5884 0.3851 0.3851 0.4009 0.1246 0.3461 0.3149 0.3149 0.2840 0.2492 0.2492 0.2440 0.2282 0.2282 0.1944 0.1861 0.1552 0.1793 0.1689 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.83287519 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400251.66535840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45783497 PAW double counting = 61728.80987246 -60107.12444053 entropy T*S EENTRO = 0.00251888 eigenvalues EBANDS = -2345.17344309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00577472 eV energy without entropy = -417.00829360 energy(sigma->0) = -417.00661435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.1327480E+00 (-0.6852667E-03) number of electron 674.0000009 magnetization 1.3442833 augmentation part 200.1474368 magnetization 1.2030399 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.388168 electrons x Angstroem Tr[quadrupol] -14410.203887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004408 eV added-field ion interaction -21.904448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11563E+00 rms(broyden)= 0.11563E+00 rms(prec ) = 0.15206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 22.2859 3.0791 3.0791 1.5936 1.5936 1.9106 1.6183 1.6183 1.0891 1.0891 1.1852 1.1852 0.6815 0.6815 0.7268 0.7268 0.6385 0.6385 0.5566 0.5566 0.5478 0.3851 0.3851 0.3574 0.3485 0.1246 0.3105 0.3105 0.2782 0.2485 0.2485 0.2435 0.2281 0.2281 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.74336044 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400219.94768400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24240871 PAW double counting = 61735.60958951 -60114.01010031 entropy T*S EENTRO = 0.00217471 eigenvalues EBANDS = -2384.63263762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13852277 eV energy without entropy = -417.14069747 energy(sigma->0) = -417.13924767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12674 total energy-change (2. order) :-0.1308932E+00 (-0.8832896E-03) number of electron 674.0000009 magnetization 0.9825776 augmentation part 200.1674311 magnetization 0.8343401 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.279777 electrons x Angstroem Tr[quadrupol] -14408.715288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002290 eV added-field ion interaction -14.118401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10526E+00 rms(broyden)= 0.10525E+00 rms(prec ) = 0.14129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 22.4286 3.0862 3.0862 2.9849 1.5926 1.5926 1.6446 1.6446 1.1977 1.1977 1.1062 1.1062 0.6813 0.6813 0.7202 0.7202 0.7203 0.7203 0.5576 0.5576 0.5811 0.3851 0.3851 0.4057 0.1246 0.3506 0.3245 0.3245 0.2911 0.2699 0.2485 0.2485 0.2418 0.2282 0.2282 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.53152576 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400185.54046692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02446895 PAW double counting = 61733.84353686 -60112.27167647 entropy T*S EENTRO = 0.00206010 eigenvalues EBANDS = -2426.71323003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26941595 eV energy without entropy = -417.27147604 energy(sigma->0) = -417.27010265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13295 total energy-change (2. order) :-0.1353532E+00 (-0.1370778E-02) number of electron 674.0000009 magnetization 0.7692533 augmentation part 200.1903054 magnetization 0.6421702 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.145250 electrons x Angstroem Tr[quadrupol] -14406.852855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction -4.296157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89286E-01 rms(broyden)= 0.89283E-01 rms(prec ) = 0.12330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 22.5379 5.2508 2.7174 2.7174 1.5908 1.5908 1.6002 1.6002 1.1973 1.1973 1.0987 1.0987 0.6814 0.6814 0.7901 0.7901 0.7143 0.7143 0.5574 0.5574 0.6025 0.5650 0.3851 0.3851 0.1246 0.3644 0.3473 0.3170 0.3170 0.2827 0.2544 0.2477 0.2477 0.2416 0.2280 0.2280 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35544240 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400141.51707206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78586093 PAW double counting = 61737.17461797 -60115.66502312 entropy T*S EENTRO = 0.00139107 eigenvalues EBANDS = -2480.39435210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40476910 eV energy without entropy = -417.40616017 energy(sigma->0) = -417.40523279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12163 total energy-change (2. order) :-0.7223709E-01 (-0.6695140E-03) number of electron 674.0000009 magnetization 0.5706901 augmentation part 200.2004352 magnetization 0.4661219 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.074038 electrons x Angstroem Tr[quadrupol] -14405.426827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -1.748070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62825E-01 rms(broyden)= 0.62823E-01 rms(prec ) = 0.84393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 22.6249 6.3073 2.6811 2.6811 1.5898 1.5898 1.5827 1.5827 1.2986 1.2986 1.0662 1.0662 0.9578 0.6814 0.6814 0.7368 0.7368 0.7258 0.7258 0.5563 0.5563 0.5687 0.3851 0.3851 0.4149 0.3502 0.3502 0.1246 0.3100 0.3100 0.2812 0.2481 0.2481 0.2493 0.2400 0.2281 0.2281 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90398665 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400112.10068028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64991858 PAW double counting = 61747.10647912 -60125.67726410 entropy T*S EENTRO = 0.00132842 eigenvalues EBANDS = -2512.21514038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47700619 eV energy without entropy = -417.47833461 energy(sigma->0) = -417.47744899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.7090675E-01 (-0.3990351E-03) number of electron 674.0000009 magnetization 0.1737442 augmentation part 200.2073134 magnetization 0.1021055 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.032427 electrons x Angstroem Tr[quadrupol] -14404.436250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.765618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52970E-01 rms(broyden)= 0.52969E-01 rms(prec ) = 0.69478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 22.8298 6.9587 2.6450 2.6450 1.9509 1.5876 1.5876 1.4226 1.4226 1.2386 1.2386 1.0721 1.0721 0.8038 0.8038 0.6813 0.6813 0.7101 0.7101 0.5566 0.5566 0.5487 0.5487 0.3851 0.3851 0.3794 0.1246 0.3481 0.3336 0.3209 0.3012 0.2790 0.2485 0.2485 0.2471 0.2388 0.2280 0.2280 0.1944 0.1861 0.1552 0.1793 0.1688 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88656827 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400093.11300675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54367836 PAW double counting = 61756.33427602 -60134.97142019 entropy T*S EENTRO = 0.00111420 eigenvalues EBANDS = -2532.08348865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54791293 eV energy without entropy = -417.54902713 energy(sigma->0) = -417.54828433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.5608418E-01 (-0.3053354E-03) number of electron 674.0000009 magnetization -0.2625068 augmentation part 200.2127697 magnetization -0.2534517 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.022807 electrons x Angstroem Tr[quadrupol] -14403.952306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.606537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45097E-01 rms(broyden)= 0.45097E-01 rms(prec ) = 0.59824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 23.4809 5.3949 2.6793 2.2555 1.5027 1.5027 1.4678 1.3648 1.3648 1.0865 1.0865 0.9748 0.7215 0.7215 0.6782 0.6782 0.5667 0.5667 0.5523 0.4571 0.3946 0.3946 0.1502 0.1502 0.3627 0.3099 0.3099 0.3247 0.2881 0.2837 0.1639 0.1687 0.1799 0.1877 0.1945 0.2245 0.2494 0.2328 0.2427 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04566400 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400084.20677746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46902705 PAW double counting = 61758.30371984 -60136.95213248 entropy T*S EENTRO = 0.00110151 eigenvalues EBANDS = -2541.11896538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60399711 eV energy without entropy = -417.60509862 energy(sigma->0) = -417.60436428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12196 total energy-change (2. order) :-0.3629330E-01 (-0.5345847E-03) number of electron 674.0000009 magnetization -0.0779396 augmentation part 200.2042831 magnetization 0.0253205 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.065193 electrons x Angstroem Tr[quadrupol] -14404.082655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -1.928247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40215E-01 rms(broyden)= 0.40214E-01 rms(prec ) = 0.49353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 23.2856 6.5755 2.7471 2.0762 1.4767 1.4767 1.4632 1.4632 1.4309 1.0821 1.0821 1.2044 0.7190 0.7190 0.6926 0.6926 0.5736 0.5736 0.5714 0.5714 0.3918 0.3918 0.1505 0.1505 0.3820 0.3491 0.3095 0.3095 0.3155 0.1639 0.1687 0.1799 0.1877 0.1945 0.2846 0.2732 0.2243 0.2326 0.2491 0.2439 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72384546 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400090.51363048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46271981 PAW double counting = 61755.41669578 -60134.01631335 entropy T*S EENTRO = 0.00137581 eigenvalues EBANDS = -2533.56934924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64029041 eV energy without entropy = -417.64166622 energy(sigma->0) = -417.64074901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10767 total energy-change (2. order) :-0.2969450E-01 (-0.1083566E-03) number of electron 674.0000009 magnetization 0.1004710 augmentation part 200.1959354 magnetization 0.1563979 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.045787 electrons x Angstroem Tr[quadrupol] -14403.497020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -3.130239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27368E-01 rms(broyden)= 0.27367E-01 rms(prec ) = 0.33205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 22.9925 8.0648 2.7481 1.5077 1.5077 1.9015 1.5549 1.5549 1.4858 1.4858 1.0864 1.0864 0.7725 0.7725 0.7594 0.7594 0.5474 0.5474 0.5700 0.5700 0.4321 0.4321 0.3830 0.1622 0.1622 0.3449 0.3449 0.2990 0.2990 0.3145 0.1640 0.1686 0.1808 0.1874 0.1973 0.2836 0.2769 0.2210 0.2533 0.2329 0.2444 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52191650 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400084.91681486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43955619 PAW double counting = 61758.21052484 -60136.79905810 entropy T*S EENTRO = 0.00120708 eigenvalues EBANDS = -2537.98168236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66998490 eV energy without entropy = -417.67119198 energy(sigma->0) = -417.67038726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.3516392E-01 (-0.1190371E-03) number of electron 674.0000009 magnetization 0.0727847 augmentation part 200.1883901 magnetization 0.0847109 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.048473 electrons x Angstroem Tr[quadrupol] -14403.170172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -4.181626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17508E-01 rms(broyden)= 0.17507E-01 rms(prec ) = 0.18547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 23.0426 8.6303 2.7511 1.5002 1.5002 1.6873 1.6873 1.6560 1.5293 1.5293 1.0725 1.0725 0.8148 0.8148 0.7744 0.7744 0.5530 0.5530 0.5717 0.5717 0.4608 0.4608 0.4008 0.3585 0.3585 0.3038 0.3038 0.1639 0.1639 0.3247 0.3075 0.1640 0.1686 0.1808 0.1873 0.1972 0.2847 0.2214 0.2667 0.2518 0.2327 0.2445 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47052179 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400081.91833180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41419939 PAW double counting = 61757.57316604 -60136.12485001 entropy T*S EENTRO = 0.00097075 eigenvalues EBANDS = -2539.97519078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70514882 eV energy without entropy = -417.70611957 energy(sigma->0) = -417.70547240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.2166884E-01 (-0.2790922E-04) number of electron 674.0000009 magnetization 0.0203615 augmentation part 200.1893056 magnetization 0.0319042 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.050678 electrons x Angstroem Tr[quadrupol] -14403.070325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -4.674228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13067E-01 rms(broyden)= 0.13067E-01 rms(prec ) = 0.13855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 23.0519 9.5254 2.7572 1.4996 1.4996 1.7775 1.7775 1.5890 1.5890 1.5533 1.0734 1.0734 0.8934 0.8934 0.7822 0.7822 0.5352 0.5352 0.6502 0.6502 0.5595 0.5595 0.4460 0.1539 0.1539 0.3926 0.3638 0.3638 0.3009 0.3009 0.3089 0.3089 0.1640 0.1686 0.1801 0.1873 0.1955 0.2818 0.2231 0.2654 0.2517 0.2325 0.2436 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97791371 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400080.43132219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39137467 PAW double counting = 61755.23750656 -60133.77148840 entropy T*S EENTRO = 0.00108056 eigenvalues EBANDS = -2540.98624836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72681766 eV energy without entropy = -417.72789822 energy(sigma->0) = -417.72717784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.3475311E-01 (-0.4255982E-04) number of electron 674.0000009 magnetization -0.0086854 augmentation part 200.1918599 magnetization 0.0036379 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.052088 electrons x Angstroem Tr[quadrupol] -14403.085859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.405551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11708E-01 rms(broyden)= 0.11708E-01 rms(prec ) = 0.12737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 19.9302 7.6864 2.5508 2.0087 2.0087 1.5483 1.5483 1.4092 1.1333 1.1333 0.8773 0.8773 0.7387 0.7387 0.6678 0.6678 0.5743 0.5743 0.5778 0.5778 0.4303 0.4008 0.3683 0.1483 0.1483 0.3430 0.1637 0.1674 0.1847 0.1969 0.2091 0.2091 0.3114 0.2972 0.2387 0.2457 0.2457 0.2841 0.2640 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24658608 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400079.12043730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35219482 PAW double counting = 61751.81438559 -60130.33655190 entropy T*S EENTRO = 0.00117425 eigenvalues EBANDS = -2543.57328810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76157076 eV energy without entropy = -417.76274501 energy(sigma->0) = -417.76196218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.1969271E-01 (-0.2819277E-04) number of electron 674.0000009 magnetization 0.0902126 augmentation part 200.1924642 magnetization 0.1061191 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.062103 electrons x Angstroem Tr[quadrupol] -14403.038725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -4.986872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88915E-02 rms(broyden)= 0.88908E-02 rms(prec ) = 0.10118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 19.5439 9.3782 2.5362 2.0514 2.0514 1.5604 1.5604 1.6287 1.1530 1.1530 0.8974 0.8974 0.7448 0.7448 0.5923 0.5923 0.6787 0.6787 0.5646 0.5646 0.5664 0.3930 0.3730 0.3612 0.1466 0.1466 0.3251 0.3072 0.2973 0.1637 0.1673 0.1841 0.1926 0.2104 0.2104 0.2800 0.2629 0.2566 0.2386 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.66523182 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400080.14199670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33212465 PAW double counting = 61750.42532752 -60128.94315654 entropy T*S EENTRO = 0.00114513 eigenvalues EBANDS = -2540.97430517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78126347 eV energy without entropy = -417.78240861 energy(sigma->0) = -417.78164518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.4049827E-01 (-0.5076336E-04) number of electron 674.0000009 magnetization -0.0265432 augmentation part 200.1903460 magnetization -0.0377844 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.064859 electrons x Angstroem Tr[quadrupol] -14402.952926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -5.401650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81778E-02 rms(broyden)= 0.81774E-02 rms(prec ) = 0.90335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 19.7523 9.6419 2.4206 2.3081 2.3081 1.7047 1.3272 1.3272 1.2904 1.2904 0.9542 0.9542 1.0192 0.7649 0.7649 0.5897 0.5897 0.6136 0.6136 0.5584 0.5584 0.3920 0.3920 0.1296 0.3776 0.3454 0.1560 0.1631 0.1667 0.1842 0.1926 0.2003 0.3117 0.3073 0.2947 0.2838 0.2140 0.2641 0.2477 0.2467 0.2467 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25044353 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400079.74829273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29718187 PAW double counting = 61751.48558162 -60130.00433335 entropy T*S EENTRO = 0.00112592 eigenvalues EBANDS = -2540.95783442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82176174 eV energy without entropy = -417.82288766 energy(sigma->0) = -417.82213705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.2106076E-01 (-0.3597365E-04) number of electron 674.0000009 magnetization -0.0116726 augmentation part 200.1936631 magnetization -0.0029387 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.084105 electrons x Angstroem Tr[quadrupol] -14403.060139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -6.251677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90230E-02 rms(broyden)= 0.90221E-02 rms(prec ) = 0.12897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 19.9667 10.2395 2.5754 2.5754 2.0567 2.0567 1.3393 1.3393 1.3157 1.3157 0.8879 0.8879 0.9866 0.9866 0.7754 0.7754 0.6226 0.6226 0.5841 0.5841 0.5110 0.5110 0.3983 0.3983 0.3580 0.1383 0.3270 0.3082 0.2919 0.2919 0.2914 0.1558 0.1663 0.1638 0.1869 0.1961 0.1961 0.2052 0.2655 0.2487 0.2430 0.2430 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40033248 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400081.41986098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27404097 PAW double counting = 61748.96090003 -60127.47879302 entropy T*S EENTRO = 0.00114989 eigenvalues EBANDS = -2538.43495766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84282250 eV energy without entropy = -417.84397239 energy(sigma->0) = -417.84320580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.9925614E-02 (-0.2183854E-04) number of electron 674.0000009 magnetization 0.0054792 augmentation part 200.1936493 magnetization 0.0079831 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.093832 electrons x Angstroem Tr[quadrupol] -14403.155336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction -6.694769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29177E-02 rms(broyden)= 0.29166E-02 rms(prec ) = 0.35138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 19.9666 11.2255 2.8010 2.8010 2.0247 2.0247 1.3494 1.3494 1.3017 1.3017 1.2039 1.2039 0.8878 0.8878 0.7741 0.7741 0.6573 0.6573 0.5879 0.5879 0.5089 0.5089 0.5337 0.3946 0.3946 0.1237 0.1358 0.3612 0.1684 0.1639 0.1824 0.1960 0.1960 0.3213 0.3076 0.2133 0.2929 0.2810 0.2810 0.2643 0.2442 0.2442 0.2496 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95719009 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400083.29426616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26749427 PAW double counting = 61748.77733106 -60127.29865844 entropy T*S EENTRO = 0.00121469 eigenvalues EBANDS = -2536.11741943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85274811 eV energy without entropy = -417.85396280 energy(sigma->0) = -417.85315301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9238 total energy-change (2. order) :-0.2625869E-02 (-0.9235291E-05) number of electron 674.0000009 magnetization 0.0362605 augmentation part 200.1927492 magnetization 0.0354836 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104394 electrons x Angstroem Tr[quadrupol] -14403.400011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -4.022129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34542E-02 rms(broyden)= 0.34538E-02 rms(prec ) = 0.49585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 12.1040 12.1040 2.6509 2.6509 1.2472 1.2472 1.7817 1.7302 1.2322 1.2322 1.1251 0.7291 0.7291 0.8001 0.8001 0.6010 0.6010 0.6119 0.5069 0.5069 0.1027 0.4039 0.1331 0.3797 0.3479 0.3479 0.1640 0.1687 0.1817 0.2035 0.2035 0.3237 0.3053 0.2795 0.2686 0.2686 0.2543 0.2466 0.2357 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62976873 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400085.12334447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26858717 PAW double counting = 61748.85046971 -60127.37122795 entropy T*S EENTRO = 0.00119984 eigenvalues EBANDS = -2536.96519281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85537398 eV energy without entropy = -417.85657382 energy(sigma->0) = -417.85577393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7963 total energy-change (2. order) :-0.9070508E-03 (-0.3560371E-05) number of electron 674.0000009 magnetization 0.0197037 augmentation part 200.1918124 magnetization 0.0129851 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.105758 electrons x Angstroem Tr[quadrupol] -14403.507639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -2.812531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28795E-02 rms(broyden)= 0.28791E-02 rms(prec ) = 0.31402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 12.2044 12.2044 2.6945 2.6945 1.3645 1.3645 1.7907 1.7415 1.2916 1.2916 1.0701 0.7137 0.7137 0.7998 0.7998 0.6119 0.6119 0.6192 0.5234 0.5234 0.0582 0.4744 0.3876 0.3550 0.3550 0.1521 0.1643 0.1688 0.1825 0.2045 0.2045 0.3244 0.3086 0.2909 0.2735 0.2735 0.2709 0.2544 0.2459 0.2360 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83935890 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400086.07816416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27064385 PAW double counting = 61749.32400783 -60127.84413568 entropy T*S EENTRO = 0.00121303 eigenvalues EBANDS = -2537.22357061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85628103 eV energy without entropy = -417.85749407 energy(sigma->0) = -417.85668538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6864 total energy-change (2. order) :-0.3612732E-03 (-0.1435136E-05) number of electron 674.0000009 magnetization 0.0083984 augmentation part 200.1924003 magnetization 0.0045762 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.107105 electrons x Angstroem Tr[quadrupol] -14403.572585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -2.209225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21377E-02 rms(broyden)= 0.21374E-02 rms(prec ) = 0.25744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 12.2650 12.2650 2.7174 2.7174 1.3704 1.3704 1.7628 1.7628 1.6166 1.3342 1.3342 0.7130 0.7130 0.7417 0.7417 0.6465 0.6465 0.5849 0.5849 0.5446 0.5446 0.0753 0.3940 0.3940 0.3504 0.3504 0.1475 0.1643 0.1687 0.1827 0.2005 0.2005 0.3196 0.3111 0.2888 0.2799 0.2270 0.2574 0.2574 0.2362 0.2464 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44265585 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400086.54032718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27019337 PAW double counting = 61748.96459128 -60127.48330908 entropy T*S EENTRO = 0.00121898 eigenvalues EBANDS = -2537.36603133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85664231 eV energy without entropy = -417.85786128 energy(sigma->0) = -417.85704863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6812 total energy-change (2. order) :-0.3805755E-03 (-0.1139153E-05) number of electron 674.0000009 magnetization 0.0076769 augmentation part 200.1926504 magnetization 0.0057418 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.108043 electrons x Angstroem Tr[quadrupol] -14403.606755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -2.228563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10419E-02 rms(broyden)= 0.10415E-02 rms(prec ) = 0.13011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 12.4626 12.4626 2.8972 2.6089 2.1719 1.4622 1.4622 1.7656 1.7656 1.3537 1.3537 0.7201 0.7201 0.7633 0.6693 0.6693 0.7239 0.6267 0.6267 0.4972 0.4972 0.4989 0.1191 0.1191 0.4122 0.3939 0.3520 0.3520 0.1641 0.1687 0.1804 0.1981 0.3187 0.2113 0.3010 0.2867 0.2281 0.2750 0.2577 0.2577 0.2368 0.2530 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42331227 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400086.99964087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26975229 PAW double counting = 61748.44301830 -60126.95775236 entropy T*S EENTRO = 0.00121564 eigenvalues EBANDS = -2536.89129396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85702288 eV energy without entropy = -417.85823852 energy(sigma->0) = -417.85742809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6395 total energy-change (2. order) :-0.4819829E-03 (-0.9608233E-06) number of electron 674.0000009 magnetization 0.0024490 augmentation part 200.1926815 magnetization 0.0003771 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.109243 electrons x Angstroem Tr[quadrupol] -14403.613587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -2.579264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63624E-03 rms(broyden)= 0.63561E-03 rms(prec ) = 0.75495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 12.6808 12.6808 3.1516 2.4597 2.4597 1.4535 1.4535 1.7555 1.7555 1.3743 1.3743 0.7287 0.7287 0.7428 0.7428 0.7637 0.7301 0.6486 0.6486 0.6185 0.5067 0.5067 0.1195 0.1195 0.3934 0.3934 0.3807 0.3456 0.3456 0.1641 0.1687 0.1803 0.1977 0.3171 0.2116 0.3006 0.2859 0.2284 0.2747 0.2570 0.2570 0.2364 0.2530 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07260309 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400087.38570016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26967406 PAW double counting = 61748.32013105 -60126.83341161 entropy T*S EENTRO = 0.00121303 eigenvalues EBANDS = -2536.15638013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85750486 eV energy without entropy = -417.85871790 energy(sigma->0) = -417.85790921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5431 total energy-change (2. order) :-0.3381475E-03 (-0.6480961E-06) number of electron 674.0000009 magnetization -0.0080913 augmentation part 200.1926670 magnetization -0.0091738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.110673 electrons x Angstroem Tr[quadrupol] -14403.628975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -2.943225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55816E-03 rms(broyden)= 0.55746E-03 rms(prec ) = 0.64582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 11.4669 11.4669 3.4654 2.4007 2.2756 1.7671 1.7671 1.3036 1.3036 1.0390 0.7237 0.7237 0.6943 0.6943 0.7867 0.6494 0.5934 0.5934 0.0709 0.4841 0.4250 0.4250 0.4290 0.1633 0.1786 0.1680 0.2443 0.2443 0.3681 0.3681 0.3388 0.2198 0.2352 0.2458 0.2524 0.2578 0.2758 0.3102 0.2967 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70863280 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400087.90182962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26986316 PAW double counting = 61748.30433332 -60126.81713789 entropy T*S EENTRO = 0.00121428 eigenvalues EBANDS = -2535.27728486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85784301 eV energy without entropy = -417.85905730 energy(sigma->0) = -417.85824777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6490 total energy-change (2. order) :-0.2597694E-03 (-0.7522973E-06) number of electron 674.0000009 magnetization -0.0048937 augmentation part 200.1927652 magnetization -0.0038128 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.112252 electrons x Angstroem Tr[quadrupol] -14403.629488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -3.655058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54429E-03 rms(broyden)= 0.54358E-03 rms(prec ) = 0.61567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 11.6687 11.6687 3.9642 2.4054 2.4054 1.8357 1.8357 1.2997 1.2997 1.1161 0.7177 0.7177 0.7030 0.7030 0.7973 0.6626 0.5976 0.5976 0.0705 0.5152 0.4334 0.4334 0.4744 0.1634 0.1787 0.1682 0.2447 0.2447 0.3714 0.3714 0.3617 0.2190 0.3141 0.2941 0.2941 0.2948 0.2780 0.2327 0.2478 0.2478 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.99679047 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400088.42077057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26983747 PAW double counting = 61748.23817813 -60126.75060075 entropy T*S EENTRO = 0.00121434 eigenvalues EBANDS = -2534.04711768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85810278 eV energy without entropy = -417.85931712 energy(sigma->0) = -417.85850756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4395 total energy-change (2. order) :-0.1490162E-03 (-0.3382279E-06) number of electron 674.0000009 magnetization -0.0034847 augmentation part 200.1926319 magnetization -0.0030760 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.113238 electrons x Angstroem Tr[quadrupol] -14403.631965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -4.025037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40646E-03 rms(broyden)= 0.40552E-03 rms(prec ) = 0.46853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 11.7704 11.7704 4.1302 2.4408 2.4408 1.8545 1.8545 1.2802 1.2231 1.2231 0.7123 0.7123 0.6994 0.6994 0.7841 0.7841 0.6195 0.5950 0.5950 0.0705 0.4918 0.4320 0.4320 0.3978 0.3690 0.3690 0.1634 0.1676 0.1787 0.2450 0.2450 0.1957 0.3433 0.2228 0.3083 0.3083 0.2960 0.2412 0.2462 0.2660 0.2538 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62680455 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400088.78225740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27035588 PAW double counting = 61748.29364144 -60126.80618318 entropy T*S EENTRO = 0.00121455 eigenvalues EBANDS = -2533.31619344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85825180 eV energy without entropy = -417.85946634 energy(sigma->0) = -417.85865665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3731 total energy-change (2. order) :-0.7364663E-04 (-0.1245450E-06) number of electron 674.0000009 magnetization -0.0002430 augmentation part 200.1925684 magnetization -0.0000382 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.114109 electrons x Angstroem Tr[quadrupol] -14403.629418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -4.396462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38581E-03 rms(broyden)= 0.38482E-03 rms(prec ) = 0.46872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 11.8103 11.8103 4.3217 2.4522 2.4522 2.0085 1.6648 1.6648 1.2132 1.2132 0.7243 0.7243 0.8958 0.8172 0.6923 0.6923 0.6456 0.5895 0.5895 0.0711 0.4221 0.4221 0.4687 0.4687 0.4126 0.3721 0.3721 0.1634 0.1680 0.1775 0.1802 0.2365 0.2365 0.2196 0.3363 0.2410 0.2465 0.2535 0.3123 0.3045 0.2956 0.2693 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25537337 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400089.04428989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27064416 PAW double counting = 61748.29118497 -60126.80405582 entropy T*S EENTRO = 0.00121554 eigenvalues EBANDS = -2532.68276357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85832544 eV energy without entropy = -417.85954098 energy(sigma->0) = -417.85873062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3925 total energy-change (2. order) :-0.4348175E-04 (-0.1104554E-06) number of electron 674.0000009 magnetization 0.0007684 augmentation part 200.1925055 magnetization 0.0003422 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.114800 electrons x Angstroem Tr[quadrupol] -14403.626485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -4.765578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26548E-03 rms(broyden)= 0.26407E-03 rms(prec ) = 0.30883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 12.0004 12.0004 4.4953 2.6956 2.6956 2.0300 1.7224 1.7224 1.2108 1.2108 1.0605 0.7370 0.7370 0.6963 0.6963 0.7993 0.6735 0.6316 0.6316 0.0730 0.5345 0.4342 0.4342 0.4571 0.4047 0.3781 0.3781 0.1632 0.1681 0.1709 0.1786 0.2308 0.2308 0.3550 0.2179 0.3272 0.2404 0.2464 0.2530 0.2659 0.3126 0.2901 0.3005 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88625306 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400089.29297482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27097898 PAW double counting = 61748.30649861 -60126.81979575 entropy T*S EENTRO = 0.00121465 eigenvalues EBANDS = -2532.06490946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85836893 eV energy without entropy = -417.85958358 energy(sigma->0) = -417.85877381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.3803747E-05 (-0.1019315E-06) number of electron 674.0000009 magnetization 0.0007684 augmentation part 200.1925055 magnetization 0.0003422 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.115243 electrons x Angstroem Tr[quadrupol] -14403.601595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -5.471673 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18015501 Ewald energy TEWEN = 350176.90373249 -Hartree energ DENC = -400089.43519395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27107746 PAW double counting = 61748.29679425 -60126.81038449 entropy T*S EENTRO = 0.00121404 eigenvalues EBANDS = -2531.21640085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63229 E6 (eV) : -19.8907 E8 (eV) : -17.7416 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385886.07089385110.93195************ -284.51734 145.43801 156.15880 Hartree396081.48205395456.41248************ -146.24811 117.94604 169.96256 E(xc) -2990.22796 -2990.73332 -3010.15100 -0.53911 0.09580 -0.16484 Local ************************800075.06771 406.35577 -258.99760 -329.36135 n-local 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0.693E+01 -.201E+01 0.652E-04 -.160E-03 0.303E-02 ----------------------------------------------------------------------------------------------- -.316E+02 0.560E+01 0.137E+02 -.142E-12 0.114E-12 -.523E-11 0.316E+02 -.560E+01 -.133E+02 0.370E-04 0.101E-02 -.421E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04845 6.38608 29.05012 0.001273 -0.000470 -0.024218 9.66385 8.78440 29.04693 0.001081 -0.002122 -0.018965 8.27933 6.38664 29.04864 -0.000927 -0.001444 -0.034915 6.89191 8.78727 29.04258 -0.000086 -0.001586 -0.030344 12.43589 3.98432 0.00705 0.000129 -0.001745 -0.020875 11.05000 1.58592 29.04956 -0.002587 -0.002226 -0.028148 9.66485 3.98383 29.04630 -0.000085 -0.002507 -0.029919 2.73558 1.58630 0.00939 -0.001069 -0.001477 -0.021857 15.20538 8.78747 29.04253 0.001926 0.002646 -0.026291 13.81930 6.38515 29.05208 0.000253 0.002968 -0.024215 12.43490 8.78509 29.04582 0.000759 -0.001233 -0.026424 5.50500 6.38628 29.04717 0.003174 -0.000174 -0.029900 8.27881 1.58258 29.04813 0.003906 -0.000860 -0.029591 6.89167 3.98314 29.04682 0.002962 -0.000158 -0.023723 5.50496 1.58298 0.00505 0.003721 -0.002775 -0.023645 4.11827 3.98331 0.00707 0.002203 -0.000802 -0.028869 12.43586 7.18211 2.28973 0.000038 -0.000806 0.033050 11.05286 4.78362 2.29114 0.002681 0.005187 0.023905 9.66595 7.18319 2.29263 0.001109 0.003759 0.025282 13.82611 4.78153 2.30629 0.010672 -0.002885 0.046258 11.04964 9.58307 2.29111 -0.003852 0.001839 0.031837 4.12385 2.38767 2.31356 -0.003818 0.010771 0.035996 8.28235 9.58635 2.28811 0.003911 0.002867 0.028904 12.44905 2.38917 2.30637 0.010524 0.007892 0.037088 8.27992 4.78195 2.28102 0.005805 0.008777 0.018136 6.89391 7.18603 2.28044 0.005820 0.003744 0.022333 5.50650 4.78263 2.28983 -0.011830 -0.000325 0.037768 15.20704 7.18185 2.28258 0.003072 -0.006464 0.032835 9.66829 2.38386 2.28936 0.004599 -0.002658 0.023063 13.82168 9.58639 2.28810 0.006107 0.005694 0.021422 6.88808 2.38465 2.29004 -0.005624 0.004607 0.026961 16.59669 9.59075 2.28208 0.000561 0.004059 0.024042 5.49825 3.18648 4.56596 -0.009757 -0.000124 -0.028310 4.12305 5.58247 4.55964 0.000165 0.006424 -0.016621 2.75262 3.19050 4.60186 0.005834 0.009202 -0.004356 12.43490 5.58025 4.55602 0.001082 0.004182 -0.003748 6.89394 0.78367 4.55042 0.004399 0.007833 -0.010916 11.05385 7.98170 4.55041 0.002887 0.009208 -0.010253 4.12025 0.77775 4.55948 0.000303 0.007999 -0.005080 13.82639 7.98783 4.53972 0.002115 0.004202 -0.005161 9.66786 5.57604 4.54852 0.003262 0.009492 -0.019818 8.28372 3.17435 4.53317 -0.004199 0.013750 -0.002051 6.90011 5.59013 4.52833 -0.003510 -0.000947 -0.000182 11.06047 3.17680 4.54980 -0.005818 0.009495 -0.006452 8.27856 7.98778 4.54259 0.002745 0.005833 -0.012582 1.35466 0.78834 4.55197 -0.004930 0.002329 -0.010108 5.50659 7.99613 4.52701 -0.001653 -0.001484 -0.004363 9.66952 0.78464 4.55082 -0.000777 0.005159 -0.011962 6.89463 3.97997 6.78083 0.004318 0.003731 -0.036240 5.50631 1.56169 6.85187 0.000584 0.015848 -0.007532 4.09415 3.99136 6.91707 0.014505 -0.003378 -0.004592 8.28182 1.57298 6.85652 -0.003795 0.023933 -0.008926 5.51788 6.41236 6.80810 0.000383 -0.001630 0.011520 15.20973 8.78729 6.84783 -0.003192 0.008137 -0.013339 13.80772 6.40326 6.83827 -0.002119 0.003718 -0.000729 12.43656 8.78105 6.85169 0.001834 0.010747 -0.009686 2.72985 1.56485 6.86962 -0.006426 0.003203 -0.010642 12.41573 3.98234 6.86642 -0.003556 0.006648 -0.012911 11.05114 1.57760 6.85770 -0.011827 0.010303 -0.012849 9.67470 3.97811 6.84398 -0.030809 0.016497 0.004947 9.66635 8.77725 6.85526 -0.003652 0.005279 -0.015385 8.29273 6.39022 6.84329 -0.021278 -0.015771 0.011617 6.89728 8.78393 6.84505 -0.005746 0.000423 -0.013665 11.04861 6.38200 6.85658 -0.006866 0.011116 -0.015298 7.72541 3.50611 9.24317 0.018544 -0.096032 -0.071542 7.59451 5.04891 9.12732 0.007446 0.046885 -0.008623 5.30036 4.35733 9.32460 0.037418 -0.036681 0.033505 4.11750 5.37954 9.25501 -0.035721 -0.059764 -0.010549 7.09823 4.24279 9.40593 -0.024813 -0.041559 0.084723 4.31563 4.41889 9.23697 -0.067812 -0.123447 -0.101570 8.73178 4.30341 11.75096 0.194790 0.104031 0.157018 6.58272 5.55033 12.06349 0.151078 -0.036801 0.045583 7.30702 4.29433 12.00575 -0.241841 0.019915 0.110146 ----------------------------------------------------------------------------------- total drift: 0.000190 0.000601 -0.004710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4906639462 eV energy without entropy= -455.4918779887 energy(sigma->0) = -455.49106863 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.213 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.215 7.201 7.792 9 0.374 0.213 7.205 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.204 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.376 0.214 7.202 7.792 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 34 0.365 0.272 7.199 7.835 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.226 7.183 7.761 52 0.375 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.805 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.157 0.630 0.351 2.138 66 1.149 0.629 0.347 2.125 67 1.149 0.674 0.343 2.166 68 1.166 0.623 0.348 2.137 69 0.147 0.641 0.000 0.789 70 0.148 0.638 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.521 0.696 0.112 1.329 -------------------------------------------------- tot 29.43 21.40 462.33 513.16 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 -0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 -0.000 -0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 0.000 -0.000 0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6232.988 User time (sec): 5011.004 System time (sec): 1221.984 Elapsed time (sec): 6238.128 Maximum memory used (kb): 216612. Average memory used (kb): N/A Minor page faults: 139449 Major page faults: 0 Voluntary context switches: 3800