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 2024.09.21 01:06:11 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 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 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 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 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 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 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 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 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 20 2.76 27 2.76 39 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 45 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 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 35 2.80 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 18 2.77 26 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 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 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 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 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78 47 2.78 53 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 22 2.78 46 2.78 44 2.78 58 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 56 2.81 52 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 35 2.77 37 2.77 33 2.77 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 56 2.81 54 2.81 41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 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 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 39 2.77 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.080 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.416 0.413 0.234- 66 2.71 65 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80 51 2.81 51 0.163 0.416 0.238- 67 2.74 68 2.77 58 2.77 55 2.78 57 2.79 53 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80 49 2.80 54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.912 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.75 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 35 2.79 58 2.79 51 2.79 46 2.80 39 2.80 58 0.913 0.414 0.236- 60 2.75 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81 47 2.81 64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.507 0.367 0.322- 69 0.98 66 1.58 49 2.71 66 0.419 0.530 0.315- 69 0.99 65 1.58 67 2.36 49 2.71 62 2.73 67 0.253 0.457 0.321- 70 1.00 68 1.56 66 2.36 51 2.74 68 0.094 0.564 0.320- 70 0.98 67 1.56 51 2.77 69 0.413 0.446 0.323- 65 0.98 66 0.99 70 0.160 0.463 0.318- 68 0.98 67 1.00 71 0.563 0.447 0.401- 72 0.303 0.575 0.412- 73 0.436 0.446 0.412- 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663997690 0.665171330 0.999931090 0.414233160 0.914933220 0.999825630 0.414227370 0.665235870 0.999984490 0.164146870 0.915144210 0.999737120 0.914280390 0.414955210 0.000115760 0.914110620 0.165162180 0.999897970 0.664278830 0.414995990 0.999811470 0.164116810 0.165271390 0.000124790 0.914026850 0.915256790 0.999815170 0.914004110 0.665101030 0.000001780 0.664171240 0.915052680 0.999812480 0.164158390 0.665194110 0.999994450 0.664383590 0.164955010 0.999880030 0.414239950 0.415003810 0.999954820 0.414145620 0.164942570 0.000071790 0.164087490 0.414986660 0.000037070 0.747669600 0.747997550 0.078891650 0.747761880 0.498219580 0.078887490 0.497749000 0.748165930 0.079083280 0.998156560 0.497874590 0.079347160 0.497543190 0.998162370 0.078893050 0.247516070 0.248731520 0.079506590 0.247834510 0.998370980 0.078789450 0.998428700 0.248781710 0.079346110 0.497777110 0.498137930 0.078781870 0.247766590 0.748273010 0.078829000 0.247592280 0.498024790 0.078984850 0.997714520 0.747860790 0.078765500 0.747864190 0.248280900 0.078931290 0.747504010 0.998432190 0.078873910 0.497088370 0.248362290 0.078912070 0.997641600 0.998706490 0.078726440 0.330221760 0.331544410 0.157116620 0.081429220 0.581169200 0.156922220 0.082370330 0.332093350 0.158185170 0.831007840 0.580997530 0.156703640 0.581248070 0.081421370 0.156635960 0.581461400 0.831174390 0.156611420 0.331338340 0.080694950 0.156778370 0.831239730 0.831681440 0.156327500 0.581544220 0.580600290 0.156759640 0.582023700 0.330374200 0.156197010 0.331523710 0.581834700 0.156236260 0.832021960 0.330777150 0.156583940 0.330923550 0.831436490 0.156574770 0.081225410 0.081675120 0.156606240 0.080402400 0.832385170 0.156056480 0.831397160 0.081401830 0.156709880 0.416206730 0.413461640 0.233582150 0.415819300 0.162090240 0.235752070 0.162657240 0.415815740 0.238037370 0.665773120 0.163098890 0.236156430 0.164264050 0.667430600 0.234586210 0.914629670 0.914560970 0.235856610 0.912482120 0.666101830 0.235271730 0.664879010 0.913900030 0.235817720 0.165256070 0.162600390 0.236085500 0.913373950 0.414101510 0.236039530 0.914991820 0.163809000 0.235938460 0.665861100 0.413880190 0.235907780 0.415131670 0.913485710 0.235881200 0.415717720 0.664764710 0.236193400 0.165113810 0.914188440 0.235754520 0.664558150 0.664025400 0.235955530 0.507122400 0.366590920 0.321963030 0.419004230 0.529833110 0.315346080 0.252644020 0.456759430 0.321271470 0.093848630 0.563557610 0.319883090 0.412509370 0.445852940 0.322961330 0.160334640 0.463185540 0.317666140 0.563378750 0.446630010 0.400992600 0.303036330 0.575281840 0.411789380 0.435974300 0.446306430 0.411541350 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 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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) 0.66399769 0.66517133 0.99993109 0.41423316 0.91493322 0.99982563 0.41422737 0.66523587 0.99998449 0.16414687 0.91514421 0.99973712 0.91428039 0.41495521 0.00011576 0.91411062 0.16516218 0.99989797 0.66427883 0.41499599 0.99981147 0.16411681 0.16527139 0.00012479 0.91402685 0.91525679 0.99981517 0.91400411 0.66510103 0.00000178 0.66417124 0.91505268 0.99981248 0.16415839 0.66519411 0.99999445 0.66438359 0.16495501 0.99988003 0.41423995 0.41500381 0.99995482 0.41414562 0.16494257 0.00007179 0.16408749 0.41498666 0.00003707 0.74766960 0.74799755 0.07889165 0.74776188 0.49821958 0.07888749 0.49774900 0.74816593 0.07908328 0.99815656 0.49787459 0.07934716 0.49754319 0.99816237 0.07889305 0.24751607 0.24873152 0.07950659 0.24783451 0.99837098 0.07878945 0.99842870 0.24878171 0.07934611 0.49777711 0.49813793 0.07878187 0.24776659 0.74827301 0.07882900 0.24759228 0.49802479 0.07898485 0.99771452 0.74786079 0.07876550 0.74786419 0.24828090 0.07893129 0.74750401 0.99843219 0.07887391 0.49708837 0.24836229 0.07891207 0.99764160 0.99870649 0.07872644 0.33022176 0.33154441 0.15711662 0.08142922 0.58116920 0.15692222 0.08237033 0.33209335 0.15818517 0.83100784 0.58099753 0.15670364 0.58124807 0.08142137 0.15663596 0.58146140 0.83117439 0.15661142 0.33133834 0.08069495 0.15677837 0.83123973 0.83168144 0.15632750 0.58154422 0.58060029 0.15675964 0.58202370 0.33037420 0.15619701 0.33152371 0.58183470 0.15623626 0.83202196 0.33077715 0.15658394 0.33092355 0.83143649 0.15657477 0.08122541 0.08167512 0.15660624 0.08040240 0.83238517 0.15605648 0.83139716 0.08140183 0.15670988 0.41620673 0.41346164 0.23358215 0.41581930 0.16209024 0.23575207 0.16265724 0.41581574 0.23803737 0.66577312 0.16309889 0.23615643 0.16426405 0.66743060 0.23458621 0.91462967 0.91456097 0.23585661 0.91248212 0.66610183 0.23527173 0.66487901 0.91390003 0.23581772 0.16525607 0.16260039 0.23608550 0.91337395 0.41410151 0.23603953 0.91499182 0.16380900 0.23593846 0.66586110 0.41388019 0.23590778 0.41513167 0.91348571 0.23588120 0.41571772 0.66476471 0.23619340 0.16511381 0.91418844 0.23575452 0.66455815 0.66402540 0.23595553 0.50712240 0.36659092 0.32196303 0.41900423 0.52983311 0.31534608 0.25264402 0.45675943 0.32127147 0.09384863 0.56355761 0.31988309 0.41250937 0.44585294 0.32296133 0.16033464 0.46318554 0.31766614 0.56337875 0.44663001 0.40099260 0.30303633 0.57528184 0.41178938 0.43597430 0.44630643 0.41154135 position of ions in cartesian coordinates (Angst): 11.04901956 6.38666700 29.05040873 9.66444776 8.78476498 29.04734486 8.28019886 6.38728669 29.05196013 6.89293577 8.78679081 29.04477343 12.43681826 3.98420772 0.00336311 11.05022094 1.58581075 29.04944651 9.66530212 3.98459927 29.04693348 2.73572024 1.58685933 0.00362545 15.20740393 8.78787175 29.04704097 13.82042594 6.38599202 0.00005171 12.43614839 8.78591198 29.04696282 5.50747768 6.38688573 29.05224949 8.28037399 1.58382160 29.04892531 6.89318950 3.98467435 29.05109814 5.50594177 1.58370216 0.00208567 4.11967921 3.98450969 0.00107697 12.43582461 7.18192600 2.29199262 11.05221610 4.78367363 2.29187176 9.66591341 7.18354271 2.29755993 13.82640435 4.78036120 2.30522628 11.04947430 9.58389273 2.29203329 4.12301650 2.38820484 2.30985811 8.28213565 9.58589570 2.28902346 12.44858769 2.38868674 2.30519578 8.28020742 4.78288967 2.28880325 6.89497711 7.18457084 2.29017249 5.50580613 4.78180335 2.29470030 15.20728942 7.18061290 2.28832766 9.66782790 2.38387820 2.29314426 13.82226056 9.58648341 2.29147723 6.88795273 2.38465967 2.29258587 16.59703149 9.58911712 2.28719287 5.49903527 3.18333585 4.56461658 4.12447982 5.58011746 4.55896879 2.75417436 3.18860652 4.59566053 12.43403111 5.57846917 4.55261851 6.89559429 0.78177028 4.55065225 11.05417761 7.98055149 4.54993930 4.12084332 0.77479553 4.55478960 13.82625569 7.98541995 4.54169074 9.66605091 5.57465505 4.55424545 8.28425111 3.17210004 4.53789969 6.90094149 5.58650728 4.53904000 11.05819046 3.17596898 4.54914094 8.27794255 7.98306806 4.54887453 1.35329989 0.78420667 4.54978881 5.50569866 7.99217684 4.53381695 9.66886382 0.78158267 4.55279980 6.90644605 3.96986715 6.78612456 5.50868594 1.55631540 6.84916597 4.10841813 3.99247013 6.91555944 8.28549026 1.56599999 6.86091360 5.52104700 6.40835947 6.81529492 15.21023009 8.78119081 6.85220311 13.80909968 6.39560123 6.83521093 12.43760570 8.77484477 6.85107326 2.73354455 1.56121363 6.85885291 12.42203621 3.97601089 6.85751737 11.05248943 1.57281814 6.85458105 9.67665920 3.97388588 6.85368972 9.66638525 8.77086666 6.85291751 8.29411037 6.38276283 6.86198767 6.89835787 8.77761395 6.84923715 11.04888092 6.37566431 6.85507697 7.65459348 3.51983621 9.35380219 7.58256104 5.08721210 9.16156384 5.33306182 4.38559248 9.33371070 4.16454361 5.41101913 9.29337492 7.04501333 4.28087341 9.38280521 4.34525981 4.44729301 9.22896717 8.72199466 4.28833448 11.64980171 6.54877932 5.52358976 11.96347420 7.30768056 4.28522761 11.95626833 -------------------------------------------------------------------------------------------------------- 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 4694 (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) : 0.4217970E+04 (-0.2538154E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.254749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010559 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166672 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401045.16805482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38646931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00195699 eigenvalues EBANDS = 2463.42960948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.97044586 eV energy without entropy = 4217.97240285 energy(sigma->0) = 4217.97109819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4322893E+04 (-0.3927543E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.254749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010559 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166672 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401045.16805482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38646931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00449263 eigenvalues EBANDS = -1859.46129710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.92299637 eV energy without entropy = -104.91850373 energy(sigma->0) = -104.92149882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3222811E+03 (-0.3009846E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.254749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010559 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166672 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401045.16805482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38646931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01148070 eigenvalues EBANDS = -2181.75841504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.20414097 eV energy without entropy = -427.21562167 energy(sigma->0) = -427.20796787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8528500E+01 (-0.8427870E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.254749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010559 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166672 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401045.16805482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38646931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01276005 eigenvalues EBANDS = -2190.28819474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73264132 eV energy without entropy = -435.74540137 energy(sigma->0) = -435.73689467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2818365E+00 (-0.2811469E+00) number of electron 674.0000009 magnetization 69.8760060 augmentation part 188.3691290 magnetization 53.6240407 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.254749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99498E+01 rms(broyden)= 0.99494E+01 rms(prec ) = 0.10025E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166672 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401045.16805482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38646931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01278618 eigenvalues EBANDS = -2190.57005734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.01447779 eV energy without entropy = -436.02726397 energy(sigma->0) = -436.01873985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4752917E+02 (-0.1100583E+02) number of electron 674.0000009 magnetization 67.0431739 augmentation part 199.4064720 magnetization 50.6332417 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.766629 electrons x Angstroem Tr[quadrupol] -14394.654428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017194 eV added-field ion interaction 36.426034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71686E+01 rms(broyden)= 0.71679E+01 rms(prec ) = 0.76507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.06106605 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400194.67601731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92740230 PAW double counting = 52074.13097953 -50365.94896266 entropy T*S EENTRO = 0.02028311 eigenvalues EBANDS = -2944.83084681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.48530734 eV energy without entropy = -388.50559046 energy(sigma->0) = -388.49206838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.3831681E+03 (-0.4059360E+02) number of electron 674.0000009 magnetization 65.4439467 augmentation part 182.2607906 magnetization 47.8388426 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.239168 electrons x Angstroem Tr[quadrupol] -14407.476080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.138824 eV added-field ion interaction -240.605459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14486E+02 rms(broyden)= 0.14486E+02 rms(prec ) = 0.19357E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6197 1.0830 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.90794261 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -401063.07217249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.42247292 PAW double counting = 56087.49808245 -54413.13985336 entropy T*S EENTRO = 0.00636276 eigenvalues EBANDS = -2140.10705978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -771.65343644 eV energy without entropy = -771.65979920 energy(sigma->0) = -771.65555736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10071 total energy-change (2. order) : 0.2749900E+03 (-0.1117186E+02) number of electron 674.0000009 magnetization 62.6818616 augmentation part 196.2259191 magnetization 50.1596369 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.437222 electrons x Angstroem Tr[quadrupol] -14410.793235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173777 eV added-field ion interaction 86.716570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90745E+01 rms(broyden)= 0.90741E+01 rms(prec ) = 0.10311E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 1.4122 0.3342 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.19501757 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400780.34889114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67810912 PAW double counting = 58053.16187380 -56403.37611163 entropy T*S EENTRO = -0.00556218 eigenvalues EBANDS = -2451.79865026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.66342627 eV energy without entropy = -496.65786408 energy(sigma->0) = -496.66157221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.8615620E+02 (-0.6753977E+01) number of electron 674.0000009 magnetization 60.3253406 augmentation part 200.9011261 magnetization 48.3048704 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.211110 electrons x Angstroem Tr[quadrupol] -14388.765809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001304 eV added-field ion interaction -8.771067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54504E+01 rms(broyden)= 0.54502E+01 rms(prec ) = 0.71147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 1.7065 0.6143 0.3886 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87985445 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400162.42582789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94171129 PAW double counting = 60733.39666222 -59112.48383228 entropy T*S EENTRO = -0.00284613 eigenvalues EBANDS = -2863.64373217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50722206 eV energy without entropy = -410.50437593 energy(sigma->0) = -410.50627335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) : 0.1513187E+02 (-0.4125332E+01) number of electron 674.0000009 magnetization 58.6270611 augmentation part 200.0991658 magnetization 43.7827327 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.238723 electrons x Angstroem Tr[quadrupol] -14412.100391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146624 eV added-field ion interaction -79.653953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43145E+01 rms(broyden)= 0.43140E+01 rms(prec ) = 0.61253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 1.8603 0.6490 0.4125 0.4125 0.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.85164878 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400750.42580063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54463978 PAW double counting = 61214.93323584 -59587.18103369 entropy T*S EENTRO = -0.01253574 eigenvalues EBANDS = -2196.91629695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.37535416 eV energy without entropy = -395.36281842 energy(sigma->0) = -395.37117558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.3389322E+01 (-0.2430593E+01) number of electron 674.0000009 magnetization 56.9055144 augmentation part 199.3958229 magnetization 41.2082724 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.503878 electrons x Angstroem Tr[quadrupol] -14424.372848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007428 eV added-field ion interaction -19.431405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46959E+01 rms(broyden)= 0.46957E+01 rms(prec ) = 0.60047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.1574 0.7348 0.4206 0.4206 0.1288 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21339238 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400974.64184452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80120269 PAW double counting = 61691.26845580 -60065.10444221 entropy T*S EENTRO = -0.00695730 eigenvalues EBANDS = -2030.34662794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.98603265 eV energy without entropy = -391.97907535 energy(sigma->0) = -391.98371355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.1590903E+02 (-0.7692596E+00) number of electron 674.0000009 magnetization 55.9383590 augmentation part 200.4575303 magnetization 39.9723185 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.150269 electrons x Angstroem Tr[quadrupol] -14416.293570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction 6.691635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29233E+01 rms(broyden)= 0.29224E+01 rms(prec ) = 0.36977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 2.0686 0.6361 0.6361 0.3714 0.3714 0.1277 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.34319957 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400785.07119857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97899384 PAW double counting = 62427.85053848 -60810.80170075 entropy T*S EENTRO = 0.00921760 eigenvalues EBANDS = -2220.21684140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.07700280 eV energy without entropy = -376.08622039 energy(sigma->0) = -376.08007533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.4577679E+00 (-0.3108312E+00) number of electron 674.0000009 magnetization 55.2778070 augmentation part 200.8565597 magnetization 39.1505325 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.308581 electrons x Angstroem Tr[quadrupol] -14411.772853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002786 eV added-field ion interaction 10.058659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24094E+01 rms(broyden)= 0.24093E+01 rms(prec ) = 0.31353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 2.0925 0.5847 0.4989 0.4989 0.3984 0.3984 0.1280 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.70809868 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400682.00846789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.64015672 PAW double counting = 62196.91683175 -60578.12766592 entropy T*S EENTRO = 0.00010589 eigenvalues EBANDS = -2326.57908260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61923492 eV energy without entropy = -375.61934081 energy(sigma->0) = -375.61927022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) : 0.1143670E+01 (-0.1365248E+00) number of electron 674.0000009 magnetization 53.9011730 augmentation part 200.9171700 magnetization 38.2292391 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.311910 electrons x Angstroem Tr[quadrupol] -14408.670401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002846 eV added-field ion interaction 8.305909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16032E+01 rms(broyden)= 0.16031E+01 rms(prec ) = 0.19184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6220 2.1417 0.7337 0.7337 0.6345 0.3959 0.3959 0.1279 0.2372 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.95528851 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400623.70468216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.87945012 PAW double counting = 62224.04959433 -60605.55190265 entropy T*S EENTRO = -0.01336985 eigenvalues EBANDS = -2379.92073197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47556521 eV energy without entropy = -374.46219536 energy(sigma->0) = -374.47110859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.2763073E+01 (-0.1218663E+00) number of electron 674.0000009 magnetization 51.9753205 augmentation part 201.0435472 magnetization 36.0438496 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.352606 electrons x Angstroem Tr[quadrupol] -14403.838573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003637 eV added-field ion interaction 8.337578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12461E+01 rms(broyden)= 0.12460E+01 rms(prec ) = 0.13896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 2.1025 0.8773 0.8773 0.5560 0.5560 0.3653 0.3653 0.1279 0.2311 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.98616607 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400529.16609509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91662763 PAW double counting = 62320.42160633 -60702.96821996 entropy T*S EENTRO = -0.00767138 eigenvalues EBANDS = -2473.25184070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.23863865 eV energy without entropy = -377.23096726 energy(sigma->0) = -377.23608152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.5448731E+01 (-0.1229927E+00) number of electron 674.0000009 magnetization 49.3765581 augmentation part 200.9523754 magnetization 34.0985696 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.419438 electrons x Angstroem Tr[quadrupol] -14402.733097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005147 eV added-field ion interaction 23.683775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13985E+01 rms(broyden)= 0.13985E+01 rms(prec ) = 0.16932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6477 1.8950 1.1197 1.1197 0.6751 0.6751 0.3585 0.3585 0.3656 0.1279 0.2423 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.33085341 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400510.45088362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.95611106 PAW double counting = 62248.94195442 -60629.79249942 entropy T*S EENTRO = -0.01512729 eigenvalues EBANDS = -2511.48856652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68736951 eV energy without entropy = -382.67224222 energy(sigma->0) = -382.68232708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.4417799E+01 (-0.1686030E+00) number of electron 674.0000009 magnetization 47.0842246 augmentation part 200.5731471 magnetization 32.0935062 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.507326 electrons x Angstroem Tr[quadrupol] -14403.116931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007530 eV added-field ion interaction 19.564355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97410E+00 rms(broyden)= 0.97407E+00 rms(prec ) = 0.11016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6661 1.7976 1.7976 0.9600 0.6872 0.6872 0.5657 0.3575 0.3575 0.1279 0.2493 0.2223 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.20905063 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400542.25295663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17624320 PAW double counting = 62112.03840180 -60489.86367202 entropy T*S EENTRO = -0.00519433 eigenvalues EBANDS = -2480.23782912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.10516803 eV energy without entropy = -387.09997370 energy(sigma->0) = -387.10343659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.3686858E+01 (-0.8313958E-01) number of electron 674.0000009 magnetization 44.6807294 augmentation part 200.4467009 magnetization 30.1192959 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.578464 electrons x Angstroem Tr[quadrupol] -14403.651865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009789 eV added-field ion interaction 34.389151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68993E+00 rms(broyden)= 0.68991E+00 rms(prec ) = 0.75459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 1.9592 1.9592 0.9270 0.6680 0.6680 0.6424 0.3715 0.3715 0.4194 0.1279 0.2363 0.2363 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.03158687 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400546.93850607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52259088 PAW double counting = 62100.12223499 -60477.25694836 entropy T*S EENTRO = -0.00888965 eigenvalues EBANDS = -2492.09488272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.79202561 eV energy without entropy = -390.78313597 energy(sigma->0) = -390.78906240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.3395651E+01 (-0.6057319E-01) number of electron 674.0000009 magnetization 41.1141149 augmentation part 200.4542717 magnetization 27.2917620 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.636608 electrons x Angstroem Tr[quadrupol] -14403.083701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011856 eV added-field ion interaction 39.745162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68427E+00 rms(broyden)= 0.68427E+00 rms(prec ) = 0.78324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1531 2.1531 0.9068 0.9068 0.7048 0.7048 0.6543 0.3686 0.3686 0.1279 0.3156 0.2422 0.2254 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.38553157 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400531.61971793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.11146353 PAW double counting = 62139.62914053 -60517.24132256 entropy T*S EENTRO = -0.01353563 eigenvalues EBANDS = -2513.27002427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.18767631 eV energy without entropy = -394.17414068 energy(sigma->0) = -394.18316443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11663 total energy-change (2. order) :-0.3789543E+01 (-0.1211735E+00) number of electron 674.0000009 magnetization 37.8083740 augmentation part 200.4725032 magnetization 25.2371237 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.656170 electrons x Angstroem Tr[quadrupol] -14402.800034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012596 eV added-field ion interaction 42.924248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71855E+00 rms(broyden)= 0.71854E+00 rms(prec ) = 0.84494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7346 2.3050 2.3050 1.0780 1.0780 0.6985 0.6985 0.5763 0.4676 0.3640 0.3640 0.1279 0.3097 0.2388 0.2241 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.56387728 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400520.52824543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.57140540 PAW double counting = 62139.27982106 -60517.22747432 entropy T*S EENTRO = -0.01696382 eigenvalues EBANDS = -2528.45042802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.97721939 eV energy without entropy = -397.96025557 energy(sigma->0) = -397.97156479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.2942235E+01 (-0.1072375E+00) number of electron 674.0000009 magnetization 34.6254861 augmentation part 200.4071207 magnetization 23.3662442 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.648823 electrons x Angstroem Tr[quadrupol] -14403.103771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012316 eV added-field ion interaction 38.571956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67396E+00 rms(broyden)= 0.67395E+00 rms(prec ) = 0.77486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 2.4996 2.4996 1.2414 1.2414 0.6795 0.6795 0.6076 0.6076 0.3645 0.3645 0.1279 0.3338 0.1832 0.2383 0.2383 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.21186590 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400527.88769993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.52982418 PAW double counting = 62099.93025167 -60477.77084031 entropy T*S EENTRO = -0.01753072 eigenvalues EBANDS = -2517.74611325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.91945401 eV energy without entropy = -400.90192329 energy(sigma->0) = -400.91361044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.2785310E+01 (-0.8796855E-01) number of electron 674.0000009 magnetization 29.1536586 augmentation part 200.3160611 magnetization 19.0706736 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.577067 electrons x Angstroem Tr[quadrupol] -14403.808212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009742 eV added-field ion interaction 32.584343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60305E+00 rms(broyden)= 0.60304E+00 rms(prec ) = 0.69517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 3.7460 2.3796 1.3853 1.3853 0.6806 0.6806 0.6701 0.6701 0.4598 0.3657 0.3657 0.1279 0.2985 0.2413 0.2252 0.1831 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.22682649 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400543.16473601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.44083602 PAW double counting = 62031.53303840 -60409.01816104 entropy T*S EENTRO = -0.01624808 eigenvalues EBANDS = -2497.53710806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.70476383 eV energy without entropy = -403.68851575 energy(sigma->0) = -403.69934780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12818 total energy-change (2. order) :-0.3921409E+01 (-0.1816778E+00) number of electron 674.0000009 magnetization 25.9547896 augmentation part 200.1138695 magnetization 18.1617556 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.386346 electrons x Angstroem Tr[quadrupol] -14405.325995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004367 eV added-field ion interaction 17.204353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61199E+00 rms(broyden)= 0.61198E+00 rms(prec ) = 0.71563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 4.3559 2.5000 1.4292 1.4292 0.6867 0.6867 0.6856 0.6856 0.5631 0.3661 0.3661 0.1279 0.2944 0.2944 0.2366 0.2257 0.1832 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.85221170 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400578.27679538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46665837 PAW double counting = 61904.73686640 -60281.57296003 entropy T*S EENTRO = -0.02289412 eigenvalues EBANDS = -2448.64004842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62617302 eV energy without entropy = -407.60327891 energy(sigma->0) = -407.61854165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11722 total energy-change (2. order) :-0.1977651E+01 (-0.5917398E-01) number of electron 674.0000009 magnetization 25.0017622 augmentation part 200.0150581 magnetization 18.7261516 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.207620 electrons x Angstroem Tr[quadrupol] -14406.797161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001261 eV added-field ion interaction 8.006605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63108E+00 rms(broyden)= 0.63107E+00 rms(prec ) = 0.75033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 4.3382 2.4808 1.4243 1.4243 0.6861 0.6861 0.6882 0.6882 0.5655 0.3660 0.3660 0.1279 0.2977 0.2977 0.2375 0.2255 0.1832 0.1886 0.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65756973 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400605.28787746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92634124 PAW double counting = 61818.24653363 -60194.68894295 entropy T*S EENTRO = -0.02303851 eigenvalues EBANDS = -2413.26519828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60382416 eV energy without entropy = -409.58078565 energy(sigma->0) = -409.59614465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.2924499E+00 (-0.6876341E-02) number of electron 674.0000009 magnetization 24.6397812 augmentation part 199.9945270 magnetization 18.8052986 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.181260 electrons x Angstroem Tr[quadrupol] -14407.833922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000961 eV added-field ion interaction 14.561439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59362E+00 rms(broyden)= 0.59362E+00 rms(prec ) = 0.69543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7968 4.3260 2.4525 1.4166 1.4166 0.4920 0.6868 0.6868 0.6988 0.6988 0.5828 0.3660 0.3660 0.1279 0.3039 0.3039 0.2368 0.2258 0.1829 0.1828 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.21270369 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400614.79744230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68452759 PAW double counting = 61792.88371940 -60169.23758971 entropy T*S EENTRO = -0.02381493 eigenvalues EBANDS = -2410.44916621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89627403 eV energy without entropy = -409.87245910 energy(sigma->0) = -409.88833572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) :-0.2297616E+00 (-0.1925373E-02) number of electron 674.0000009 magnetization 24.8697976 augmentation part 199.9881965 magnetization 19.2240816 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.187542 electrons x Angstroem Tr[quadrupol] -14408.285749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction 18.982950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58005E+00 rms(broyden)= 0.58005E+00 rms(prec ) = 0.67136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 4.3370 2.4284 1.4100 1.4100 1.0900 0.6888 0.6888 0.7027 0.7027 0.6004 0.3659 0.3659 0.1279 0.2963 0.2963 0.2449 0.2449 0.2353 0.2258 0.1832 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.63414650 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400618.07262218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46120841 PAW double counting = 61784.78781872 -60161.12860256 entropy T*S EENTRO = -0.02397404 eigenvalues EBANDS = -2411.61479899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12603568 eV energy without entropy = -410.10206164 energy(sigma->0) = -410.11804433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.2280150E-01 (-0.3437617E-03) number of electron 674.0000009 magnetization 27.2187635 augmentation part 199.9894565 magnetization 21.4482861 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.216131 electrons x Angstroem Tr[quadrupol] -14408.242157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 23.811341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56305E+00 rms(broyden)= 0.56305E+00 rms(prec ) = 0.64450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 4.3482 2.6631 2.3952 1.3746 1.3746 0.6926 0.6926 0.7356 0.7356 0.5631 0.5631 0.3653 0.3653 0.4220 0.1279 0.2970 0.2636 0.2394 0.2249 0.1831 0.1904 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.46220008 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400616.57813677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45940122 PAW double counting = 61789.41983486 -60165.76556066 entropy T*S EENTRO = -0.02508604 eigenvalues EBANDS = -2417.90667532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10323418 eV energy without entropy = -410.07814814 energy(sigma->0) = -410.09487217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13772 total energy-change (2. order) : 0.4942029E+00 (-0.9720417E-02) number of electron 674.0000009 magnetization 30.9688872 augmentation part 200.0266157 magnetization 23.8870220 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.251095 electrons x Angstroem Tr[quadrupol] -14406.829508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001845 eV added-field ion interaction 17.924063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60714E+00 rms(broyden)= 0.60714E+00 rms(prec ) = 0.72225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9905 5.1944 4.7411 2.4394 1.3684 1.3684 0.8638 0.8638 0.6908 0.6908 0.6583 0.6583 0.4811 0.3655 0.3655 0.1279 0.3182 0.3182 0.2543 0.2429 0.2244 0.1831 0.1915 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.57444404 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400599.99537377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00363095 PAW double counting = 61811.40950418 -60187.73601134 entropy T*S EENTRO = -0.02324195 eigenvalues EBANDS = -2428.67277185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60903129 eV energy without entropy = -409.58578934 energy(sigma->0) = -409.60128397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15316 total energy-change (2. order) : 0.6271672E+00 (-0.1614530E-01) number of electron 674.0000009 magnetization 35.0751743 augmentation part 200.0617662 magnetization 26.0517065 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.335021 electrons x Angstroem Tr[quadrupol] -14405.203518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003284 eV added-field ion interaction 17.917562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61877E+00 rms(broyden)= 0.61876E+00 rms(prec ) = 0.73566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 7.4228 4.8577 2.4755 1.3716 1.3716 0.9100 0.9100 0.6881 0.6881 0.6645 0.6645 0.5053 0.3655 0.3655 0.1279 0.3354 0.3354 0.2950 0.2411 0.2457 0.2246 0.1831 0.1908 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.56650418 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400580.55829723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93622527 PAW double counting = 61816.37550512 -60192.55063366 entropy T*S EENTRO = -0.01021217 eigenvalues EBANDS = -2448.57174410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98186413 eV energy without entropy = -408.97165196 energy(sigma->0) = -408.97846007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14995 total energy-change (2. order) : 0.6797724E+00 (-0.1268354E-01) number of electron 674.0000009 magnetization 23.9712984 augmentation part 200.0431932 magnetization 13.8325759 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.453093 electrons x Angstroem Tr[quadrupol] -14403.645774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006006 eV added-field ion interaction 20.176663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67576E+00 rms(broyden)= 0.67576E+00 rms(prec ) = 0.74524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 6.8182 2.3400 1.9469 1.9469 1.4241 1.4241 0.9072 0.9072 0.6892 0.6892 0.6400 0.6400 0.6037 0.3654 0.3654 0.1279 0.3445 0.3345 0.2959 0.2460 0.2432 0.2245 0.1831 0.1911 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.82288238 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400562.11655646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91726809 PAW double counting = 61849.07926446 -60225.20887775 entropy T*S EENTRO = -0.01120684 eigenvalues EBANDS = -2469.61565408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.30209176 eV energy without entropy = -408.29088492 energy(sigma->0) = -408.29835614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17148 total energy-change (2. order) :-0.3183189E+01 (-0.1055136E+00) number of electron 674.0000009 magnetization 16.5395894 augmentation part 199.9824622 magnetization 10.6608033 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.022918 electrons x Angstroem Tr[quadrupol] -14408.499147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.610279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74698E+00 rms(broyden)= 0.74696E+00 rms(prec ) = 0.86043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 8.9207 2.4014 2.4014 2.3355 1.4677 1.4677 0.9624 0.9624 0.6882 0.6882 0.6352 0.6352 0.5678 0.3655 0.3655 0.3957 0.3707 0.1279 0.3011 0.2482 0.2428 0.2241 0.2203 0.1831 0.1911 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26248856 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400633.62959131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62602246 PAW double counting = 61727.48336558 -60103.64852429 entropy T*S EENTRO = -0.02241160 eigenvalues EBANDS = -2378.38741844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48528059 eV energy without entropy = -411.46286899 energy(sigma->0) = -411.47781006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16834 total energy-change (2. order) :-0.1158666E+01 (-0.5646225E-01) number of electron 674.0000009 magnetization 7.0888716 augmentation part 199.9000526 magnetization 4.2975293 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.207681 electrons x Angstroem Tr[quadrupol] -14412.226929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -14.205338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63559E+00 rms(broyden)= 0.63556E+00 rms(prec ) = 0.66136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 11.6754 2.7695 2.7695 2.3436 1.5079 1.5079 0.9898 0.9898 0.6879 0.6879 0.6481 0.6481 0.5100 0.5100 0.3655 0.3655 0.3666 0.1279 0.2984 0.2851 0.2444 0.2444 0.2246 0.1911 0.1832 0.1702 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.44562572 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400694.92040411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46233374 PAW double counting = 61639.79607178 -60015.85792630 entropy T*S EENTRO = -0.00158278 eigenvalues EBANDS = -2302.39885341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64394691 eV energy without entropy = -412.64236413 energy(sigma->0) = -412.64341932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16702 total energy-change (2. order) :-0.2565761E+01 (-0.5202363E-01) number of electron 674.0000009 magnetization 5.5487984 augmentation part 199.6460026 magnetization 4.1746205 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.592965 electrons x Angstroem Tr[quadrupol] -14417.472066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010286 eV added-field ion interaction -26.405313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49671E+00 rms(broyden)= 0.49624E+00 rms(prec ) = 0.53884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 12.2857 2.7720 2.7720 2.3377 1.5237 1.5237 0.9381 0.9381 0.6877 0.6877 0.6507 0.6507 0.5150 0.5150 0.3655 0.3655 0.3766 0.1279 0.2907 0.2572 0.2572 0.2439 0.2400 0.2242 0.1912 0.1831 0.1685 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.23662597 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400769.26026942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14289995 PAW double counting = 61546.20176517 -59921.98661610 entropy T*S EENTRO = 0.01044490 eigenvalues EBANDS = -2216.38534702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20970810 eV energy without entropy = -415.22015300 energy(sigma->0) = -415.21318973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13169 total energy-change (2. order) :-0.3045902E+00 (-0.4648350E-02) number of electron 674.0000009 magnetization 3.9800324 augmentation part 199.8396720 magnetization 3.0898224 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.565260 electrons x Angstroem Tr[quadrupol] -14416.992427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009348 eV added-field ion interaction -40.350284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40578E+00 rms(broyden)= 0.40559E+00 rms(prec ) = 0.44416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 13.4518 2.7357 2.7357 2.2263 1.5417 1.5417 0.8971 0.8971 0.6877 0.6877 0.7052 0.7052 0.4990 0.4990 0.3891 0.3891 0.3657 0.3657 0.3656 0.1279 0.2997 0.2535 0.2535 0.2414 0.2246 0.1831 0.1911 0.1708 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.29259405 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400763.68160935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83035656 PAW double counting = 61532.80011061 -59908.59519640 entropy T*S EENTRO = 0.00846774 eigenvalues EBANDS = -2207.99980995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51429828 eV energy without entropy = -415.52276603 energy(sigma->0) = -415.51712086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) :-0.7156480E-01 (-0.2309644E-02) number of electron 674.0000009 magnetization 6.8604798 augmentation part 199.7018276 magnetization 6.1726811 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.631255 electrons x Angstroem Tr[quadrupol] -14417.480454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011658 eV added-field ion interaction -52.594936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41111E+00 rms(broyden)= 0.41095E+00 rms(prec ) = 0.46270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 13.7720 2.9941 2.9941 2.1471 1.5821 1.5821 1.0172 1.0172 0.8528 0.8528 0.6895 0.6895 0.6684 0.5643 0.5643 0.4710 0.3655 0.3655 0.3627 0.1279 0.2965 0.2965 0.2449 0.2449 0.2244 0.2086 0.1831 0.1911 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.04563153 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400776.17502461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72275984 PAW double counting = 61582.66092336 -59959.02395284 entropy T*S EENTRO = 0.00484614 eigenvalues EBANDS = -2182.65183495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58586308 eV energy without entropy = -415.59070922 energy(sigma->0) = -415.58747846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14734 total energy-change (2. order) :-0.4770224E+00 (-0.9923886E-02) number of electron 674.0000009 magnetization 4.1777214 augmentation part 199.9683424 magnetization 3.1766056 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.470861 electrons x Angstroem Tr[quadrupol] -14415.529386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006486 eV added-field ion interaction -42.040949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34727E+00 rms(broyden)= 0.34692E+00 rms(prec ) = 0.39678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 16.3878 2.9657 2.9657 1.8159 1.8159 1.6959 1.0617 1.0617 1.0234 1.0234 0.6884 0.6884 0.5747 0.5747 0.5555 0.5555 0.3655 0.3655 0.3570 0.3445 0.1279 0.3023 0.2746 0.2438 0.2438 0.2238 0.2184 0.1911 0.1831 0.1698 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.60479027 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400724.78823777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07756119 PAW double counting = 61652.48353270 -60029.55298272 entropy T*S EENTRO = 0.00718213 eigenvalues EBANDS = -2243.72551968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06288543 eV energy without entropy = -416.07006757 energy(sigma->0) = -416.06527948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13891 total energy-change (2. order) :-0.3135879E+00 (-0.6177247E-02) number of electron 674.0000009 magnetization 2.2953042 augmentation part 199.9961323 magnetization 1.7938940 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.555108 electrons x Angstroem Tr[quadrupol] -14416.463952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009015 eV added-field ion interaction -49.562991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31125E+00 rms(broyden)= 0.31123E+00 rms(prec ) = 0.38016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 18.1598 2.8338 2.8338 2.0289 2.0289 1.4427 1.1654 1.1654 1.0419 1.0419 0.6880 0.6880 0.6080 0.6080 0.5313 0.5313 0.3654 0.3654 0.4070 0.3588 0.1279 0.3089 0.2905 0.2434 0.2434 0.2245 0.2240 0.2240 0.1911 0.1831 0.1697 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.08021940 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400730.33398237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62489390 PAW double counting = 61680.31244524 -60057.96275516 entropy T*S EENTRO = 0.00626705 eigenvalues EBANDS = -2229.93434983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37647332 eV energy without entropy = -416.38274037 energy(sigma->0) = -416.37856234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12213 total energy-change (2. order) :-0.1510140E+00 (-0.2371163E-02) number of electron 674.0000009 magnetization 1.0580814 augmentation part 200.0092311 magnetization 0.9026700 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.609188 electrons x Angstroem Tr[quadrupol] -14416.964810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010857 eV added-field ion interaction -54.391511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26439E+00 rms(broyden)= 0.26438E+00 rms(prec ) = 0.33393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 20.4261 2.6088 2.6088 2.2775 2.2775 1.4033 1.4033 1.4012 0.9825 0.9825 0.6882 0.6882 0.6724 0.6724 0.5863 0.4976 0.4976 0.3654 0.3654 0.3559 0.3559 0.1279 0.2949 0.2806 0.2453 0.2453 0.2238 0.2205 0.1911 0.1831 0.1748 0.1708 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.24985749 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400733.34534153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36805015 PAW double counting = 61688.46781698 -60066.36526224 entropy T*S EENTRO = 0.00352334 eigenvalues EBANDS = -2221.73691997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52748734 eV energy without entropy = -416.53101068 energy(sigma->0) = -416.52866178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.1203969E+00 (-0.1524782E-02) number of electron 674.0000009 magnetization 0.9756002 augmentation part 200.0551696 magnetization 1.0734188 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.618796 electrons x Angstroem Tr[quadrupol] -14416.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011202 eV added-field ion interaction -53.403172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21316E+00 rms(broyden)= 0.21315E+00 rms(prec ) = 0.26632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 20.8030 2.6115 2.6115 2.2739 2.2739 1.4551 1.4551 1.4761 0.9850 0.9850 0.6884 0.6884 0.6978 0.6978 0.5644 0.4790 0.4790 0.3655 0.3655 0.4290 0.3432 0.3432 0.1279 0.2952 0.2829 0.2438 0.2438 0.2235 0.2235 0.1831 0.1911 0.1741 0.1698 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.23785139 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400714.71512138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06887775 PAW double counting = 61704.22973800 -60082.41906284 entropy T*S EENTRO = 0.00316107 eigenvalues EBANDS = -2240.88411667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64788423 eV energy without entropy = -416.65104530 energy(sigma->0) = -416.64893792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.1307442E+00 (-0.4681966E-03) number of electron 674.0000009 magnetization 1.1501661 augmentation part 200.0682097 magnetization 1.2671215 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.606768 electrons x Angstroem Tr[quadrupol] -14416.524296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010771 eV added-field ion interaction -50.554735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19648E+00 rms(broyden)= 0.19648E+00 rms(prec ) = 0.24818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 20.9540 2.6181 2.6181 2.2815 2.2815 1.5442 1.4881 1.4881 1.0009 1.0009 0.6890 0.6890 0.7414 0.7414 0.5721 0.5721 0.5117 0.5117 0.3655 0.3655 0.3832 0.3832 0.1279 0.3010 0.2912 0.2559 0.2451 0.2451 0.2250 0.2250 0.1831 0.1911 0.1743 0.1698 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.08671939 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400703.03878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86908714 PAW double counting = 61708.74233631 -60086.97833422 entropy T*S EENTRO = 0.00301475 eigenvalues EBANDS = -2255.29345333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77862839 eV energy without entropy = -416.78164313 energy(sigma->0) = -416.77963330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.2189142E-01 (-0.5211897E-03) number of electron 674.0000009 magnetization 1.2967143 augmentation part 200.0827904 magnetization 1.3638724 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.576119 electrons x Angstroem Tr[quadrupol] -14415.973449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009710 eV added-field ion interaction -46.282198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17083E+00 rms(broyden)= 0.17083E+00 rms(prec ) = 0.21534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 21.3824 2.6007 2.6007 2.4962 2.4962 1.6732 1.3575 1.3575 1.1090 1.1090 0.8858 0.8858 0.6885 0.6885 0.6081 0.6081 0.5228 0.5130 0.5130 0.3654 0.3654 0.3547 0.3349 0.1279 0.2927 0.2846 0.2498 0.2407 0.2407 0.2242 0.2242 0.1831 0.1911 0.1743 0.1698 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.36031709 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400684.77967492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75553037 PAW double counting = 61714.14875684 -60092.41522152 entropy T*S EENTRO = 0.00271155 eigenvalues EBANDS = -2277.70372766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80051981 eV energy without entropy = -416.80323136 energy(sigma->0) = -416.80142366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.2763545E-01 (-0.9236296E-03) number of electron 674.0000009 magnetization 1.2944895 augmentation part 200.1095554 magnetization 1.2915493 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.544449 electrons x Angstroem Tr[quadrupol] -14415.647038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008672 eV added-field ion interaction -29.118113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11586E+00 rms(broyden)= 0.11586E+00 rms(prec ) = 0.13571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 21.5933 2.5966 2.5966 2.6196 2.6196 1.7701 1.3625 1.3625 1.1815 1.1815 0.8972 0.8972 0.6883 0.6883 0.6404 0.6404 0.5204 0.5204 0.5330 0.3654 0.3654 0.3786 0.3512 0.1279 0.3170 0.2856 0.2856 0.2447 0.2447 0.2363 0.2232 0.2232 0.1911 0.1831 0.1743 0.1698 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.52544011 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400655.82193184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58688650 PAW double counting = 61716.18333448 -60094.47298164 entropy T*S EENTRO = 0.00214912 eigenvalues EBANDS = -2323.66184043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82815526 eV energy without entropy = -416.83030438 energy(sigma->0) = -416.82887163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.1445329E+00 (-0.3603729E-03) number of electron 674.0000009 magnetization 1.3595249 augmentation part 200.1247354 magnetization 1.3240468 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.503195 electrons x Angstroem Tr[quadrupol] -14414.848953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007408 eV added-field ion interaction -29.914503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97392E-01 rms(broyden)= 0.97391E-01 rms(prec ) = 0.11268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 21.7005 2.5982 2.5982 2.6855 2.6855 1.9340 1.4218 1.4218 1.2210 1.2210 0.9174 0.9174 0.6883 0.6883 0.6696 0.6696 0.5302 0.5302 0.4955 0.4955 0.3655 0.3655 0.3420 0.3420 0.1279 0.2927 0.2927 0.2566 0.2497 0.2447 0.2254 0.2236 0.2236 0.1911 0.1831 0.1743 0.1698 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.73031478 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400638.23977661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36207115 PAW double counting = 61716.25245537 -60094.55033574 entropy T*S EENTRO = 0.00182063 eigenvalues EBANDS = -2340.36002617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97268815 eV energy without entropy = -416.97450877 energy(sigma->0) = -416.97329502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) :-0.8605916E-01 (-0.3085058E-03) number of electron 674.0000009 magnetization 1.4854018 augmentation part 200.1379298 magnetization 1.4021081 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.463473 electrons x Angstroem Tr[quadrupol] -14414.134475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006284 eV added-field ion interaction -28.935902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82184E-01 rms(broyden)= 0.82183E-01 rms(prec ) = 0.93410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 21.8349 2.6044 2.6044 2.8566 2.8566 2.1057 1.4363 1.4363 1.3476 1.3476 0.9593 0.9593 0.6885 0.6885 0.6986 0.6986 0.5591 0.5591 0.5386 0.5386 0.3654 0.3654 0.3656 0.3656 0.1279 0.3186 0.2864 0.2864 0.2451 0.2451 0.2383 0.2237 0.2237 0.1911 0.1831 0.1697 0.1645 0.1742 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.71003901 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400622.28731839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20996131 PAW double counting = 61716.13763468 -60094.43862249 entropy T*S EENTRO = 0.00206481 eigenvalues EBANDS = -2357.22329469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05874730 eV energy without entropy = -417.06081212 energy(sigma->0) = -417.05943558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.1310374E+00 (-0.6886412E-03) number of electron 674.0000009 magnetization 1.3283384 augmentation part 200.1635272 magnetization 1.1522780 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.386496 electrons x Angstroem Tr[quadrupol] -14412.895449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004370 eV added-field ion interaction -22.976853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59341E-01 rms(broyden)= 0.59338E-01 rms(prec ) = 0.63349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 21.9380 3.1671 3.1671 2.6175 2.6175 2.0569 1.5874 1.5874 1.2969 1.2969 0.9711 0.9711 0.6885 0.6885 0.7690 0.7690 0.5935 0.5935 0.5439 0.5439 0.4643 0.3654 0.3654 0.3493 0.3493 0.1279 0.2989 0.2989 0.2782 0.2451 0.2451 0.2369 0.2234 0.2234 0.1911 0.1831 0.1743 0.1645 0.1698 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.67100236 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400591.81370541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96509901 PAW double counting = 61718.11150652 -60096.44232654 entropy T*S EENTRO = 0.00168229 eigenvalues EBANDS = -2393.51383141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18978474 eV energy without entropy = -417.19146703 energy(sigma->0) = -417.19034550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.7461430E-01 (-0.5495294E-03) number of electron 674.0000009 magnetization 0.7851144 augmentation part 200.1810039 magnetization 0.5926371 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.318021 electrons x Angstroem Tr[quadrupol] -14411.883547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002959 eV added-field ion interaction -16.059499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53081E-01 rms(broyden)= 0.53078E-01 rms(prec ) = 0.55122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 22.1502 3.5449 3.5449 2.6381 2.6381 1.9419 1.9419 1.7926 1.3340 1.3340 0.9042 0.9042 0.9103 0.9103 0.6885 0.6885 0.6250 0.6250 0.5366 0.5366 0.5527 0.3654 0.3654 0.3733 0.3733 0.1279 0.3183 0.3006 0.2823 0.2823 0.2451 0.2451 0.2353 0.2237 0.2237 0.1911 0.1831 0.1743 0.1645 0.1698 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.58976762 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400565.24490372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80953809 PAW double counting = 61723.22322701 -60101.60393634 entropy T*S EENTRO = 0.00161467 eigenvalues EBANDS = -2426.87049482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26439904 eV energy without entropy = -417.26601370 energy(sigma->0) = -417.26493726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12216 total energy-change (2. order) :-0.3923326E-01 (-0.8186823E-03) number of electron 674.0000009 magnetization 0.5200643 augmentation part 200.1977164 magnetization 0.4139885 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.248797 electrons x Angstroem Tr[quadrupol] -14410.895184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001811 eV added-field ion interaction -8.109892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43749E-01 rms(broyden)= 0.43746E-01 rms(prec ) = 0.46341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 22.2693 5.8063 2.6334 2.6334 2.3919 2.3447 2.3447 1.5927 1.3867 1.3867 0.9883 0.9883 0.9083 0.9083 0.6885 0.6885 0.6674 0.6137 0.6137 0.5352 0.5352 0.4996 0.3654 0.3654 0.3564 0.3564 0.1279 0.3262 0.2888 0.2888 0.2713 0.2450 0.2450 0.2359 0.2235 0.2235 0.1911 0.1831 0.1743 0.1698 0.1645 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.54052266 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400536.88052667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69815410 PAW double counting = 61737.02192726 -60115.52641141 entropy T*S EENTRO = 0.00097731 eigenvalues EBANDS = -2462.98906399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30363229 eV energy without entropy = -417.30460961 energy(sigma->0) = -417.30395807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11853 total energy-change (2. order) :-0.8457659E-01 (-0.6673332E-03) number of electron 674.0000009 magnetization 0.4605963 augmentation part 200.2075987 magnetization 0.4001743 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.204192 electrons x Angstroem Tr[quadrupol] -14410.046423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -5.437463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37616E-01 rms(broyden)= 0.37613E-01 rms(prec ) = 0.39904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 22.2788 6.7690 2.6269 2.6269 2.5437 2.5437 2.0551 1.4206 1.4206 1.3990 1.2671 0.9166 0.9166 0.8812 0.8812 0.6885 0.6885 0.6020 0.6020 0.5374 0.5374 0.5595 0.3654 0.3654 0.4118 0.1279 0.3529 0.3476 0.3176 0.2880 0.2880 0.2656 0.2449 0.2449 0.2359 0.2235 0.2235 0.1911 0.1831 0.1743 0.1698 0.1645 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21354291 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400516.67030274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57100146 PAW double counting = 61748.18597299 -60126.77819530 entropy T*S EENTRO = 0.00065487 eigenvalues EBANDS = -2485.74167152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38820888 eV energy without entropy = -417.38886375 energy(sigma->0) = -417.38842717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.7698909E-01 (-0.4947307E-03) number of electron 674.0000009 magnetization 0.3555721 augmentation part 200.2099242 magnetization 0.3048751 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.181356 electrons x Angstroem Tr[quadrupol] -14409.521564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction -4.288281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32459E-01 rms(broyden)= 0.32458E-01 rms(prec ) = 0.34707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 22.3753 7.2915 2.6280 2.6280 2.5955 2.5955 1.9637 1.5739 1.5739 1.4124 1.4124 0.9159 0.9159 0.9527 0.9527 0.6885 0.6885 0.6219 0.6219 0.5848 0.5360 0.5360 0.5135 0.3654 0.3654 0.3638 0.3638 0.1279 0.3295 0.2974 0.2974 0.2769 0.2622 0.2450 0.2450 0.2358 0.2235 0.2235 0.1911 0.1831 0.1743 0.1698 0.1645 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36298184 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400505.59259851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48594848 PAW double counting = 61752.65273606 -60131.26173995 entropy T*S EENTRO = 0.00091526 eigenvalues EBANDS = -2497.94422959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46519797 eV energy without entropy = -417.46611323 energy(sigma->0) = -417.46550306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11704 total energy-change (2. order) :-0.6676582E-01 (-0.4296847E-03) number of electron 674.0000009 magnetization 0.0223322 augmentation part 200.2090652 magnetization -0.0088316 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.174007 electrons x Angstroem Tr[quadrupol] -14409.199615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -4.114498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27811E-01 rms(broyden)= 0.27810E-01 rms(prec ) = 0.30525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 22.7562 5.7590 2.5789 2.5789 2.9169 2.1930 1.7371 1.7371 1.1130 1.1130 0.8596 0.8596 0.7988 0.6782 0.5478 0.5478 0.5786 0.5786 0.5328 0.4578 0.4065 0.4065 0.3550 0.3550 0.1436 0.3211 0.3001 0.1611 0.1650 0.1686 0.1747 0.1850 0.1899 0.2841 0.2722 0.2563 0.2518 0.2209 0.2265 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53684193 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400500.32054159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43371129 PAW double counting = 61753.63413171 -60132.23271176 entropy T*S EENTRO = 0.00088746 eigenvalues EBANDS = -2503.41507126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53196379 eV energy without entropy = -417.53285125 energy(sigma->0) = -417.53225961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11935 total energy-change (2. order) :-0.2793157E-01 (-0.4119568E-03) number of electron 674.0000009 magnetization 0.1602522 augmentation part 200.1958504 magnetization 0.1993714 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.205558 electrons x Angstroem Tr[quadrupol] -14409.025928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction -14.060128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23445E-01 rms(broyden)= 0.23443E-01 rms(prec ) = 0.28964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 22.5162 7.6041 2.5801 2.5801 2.9433 1.9255 1.9255 1.7021 1.2381 1.2381 0.8574 0.8574 0.8446 0.7100 0.7100 0.5606 0.5606 0.6025 0.5481 0.5481 0.4035 0.4035 0.1300 0.3707 0.3496 0.3496 0.3112 0.1646 0.1671 0.1679 0.1746 0.1849 0.1901 0.2961 0.2795 0.2662 0.2208 0.2265 0.2353 0.2525 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.59086100 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400510.29469491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46612916 PAW double counting = 61743.10166733 -60121.60016013 entropy T*S EENTRO = 0.00129489 eigenvalues EBANDS = -2483.65578115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55989536 eV energy without entropy = -417.56119026 energy(sigma->0) = -417.56032699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) :-0.4523648E-01 (-0.2575525E-03) number of electron 674.0000009 magnetization 0.1198245 augmentation part 200.1908491 magnetization 0.1097081 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.192741 electrons x Angstroem Tr[quadrupol] -14408.358590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001087 eV added-field ion interaction -16.633871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12890E-01 rms(broyden)= 0.12888E-01 rms(prec ) = 0.13715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 22.5690 8.8136 2.5640 2.5640 2.9123 1.9606 1.9606 1.7272 1.3186 1.3186 0.8506 0.8506 0.8426 0.8426 0.5538 0.5538 0.6371 0.6371 0.5743 0.5743 0.4227 0.4227 0.4269 0.3562 0.3562 0.1395 0.3181 0.3181 0.2991 0.2742 0.2669 0.2529 0.2462 0.2352 0.2260 0.2219 0.1898 0.1853 0.1642 0.1658 0.1744 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01726762 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400501.89344395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42806820 PAW double counting = 61745.59680183 -60124.07394307 entropy T*S EENTRO = 0.00104259 eigenvalues EBANDS = -2489.51171350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60513184 eV energy without entropy = -417.60617443 energy(sigma->0) = -417.60547937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.3957340E-01 (-0.8705944E-04) number of electron 674.0000009 magnetization -0.0509292 augmentation part 200.1908564 magnetization -0.0670035 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.188668 electrons x Angstroem Tr[quadrupol] -14408.071224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction -17.408195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11644E-01 rms(broyden)= 0.11644E-01 rms(prec ) = 0.13895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 22.8523 9.9106 2.5421 2.5421 2.9053 1.9993 1.9993 1.8070 1.4507 1.4507 0.8597 0.8597 0.9176 0.9176 0.7315 0.6831 0.5396 0.5396 0.5768 0.5768 0.4834 0.4179 0.4179 0.3769 0.3554 0.3554 0.1467 0.3323 0.1635 0.1662 0.1701 0.1741 0.1857 0.1895 0.3067 0.2935 0.2720 0.2679 0.2555 0.2236 0.2257 0.2353 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.24298903 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400497.32235177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38579639 PAW double counting = 61745.91516432 -60124.39163314 entropy T*S EENTRO = 0.00103496 eigenvalues EBANDS = -2493.30649348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64470524 eV energy without entropy = -417.64574020 energy(sigma->0) = -417.64505023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.5110296E-01 (-0.5927850E-04) number of electron 674.0000009 magnetization -0.0534363 augmentation part 200.1943687 magnetization -0.0416702 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.187612 electrons x Angstroem Tr[quadrupol] -14408.280732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction -11.713110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10352E-01 rms(broyden)= 0.10352E-01 rms(prec ) = 0.10610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 22.7715 10.8383 2.5375 2.5375 2.9076 2.1512 2.1512 1.6452 1.6452 1.2667 1.2667 0.8707 0.8707 0.8477 0.8477 0.5380 0.5380 0.6285 0.6285 0.6127 0.5061 0.5061 0.4233 0.4233 0.1448 0.3675 0.3535 0.3346 0.3256 0.1636 0.1663 0.1700 0.1741 0.1854 0.1897 0.2968 0.2968 0.2689 0.2689 0.2555 0.2237 0.2257 0.2352 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93808586 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400495.15262136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33096192 PAW double counting = 61744.84558024 -60123.33125101 entropy T*S EENTRO = 0.00107153 eigenvalues EBANDS = -2501.15842384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69580820 eV energy without entropy = -417.69687973 energy(sigma->0) = -417.69616538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.3002775E-01 (-0.2822676E-04) number of electron 674.0000009 magnetization 0.0156670 augmentation part 200.1945614 magnetization 0.0297193 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.194256 electrons x Angstroem Tr[quadrupol] -14408.065385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -15.605484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88947E-02 rms(broyden)= 0.88944E-02 rms(prec ) = 0.10723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 20.6331 8.8918 2.1533 2.1533 2.4555 2.4555 2.1424 1.3355 1.3355 0.9361 0.9361 0.7817 0.7817 0.7688 0.7688 0.6276 0.5549 0.5549 0.5673 0.4942 0.4942 0.1021 0.3947 0.3628 0.1642 0.1730 0.1686 0.1851 0.2001 0.2105 0.2105 0.3287 0.3107 0.3000 0.3000 0.2775 0.2362 0.2625 0.2653 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.04563724 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400494.79004980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30396833 PAW double counting = 61744.97828864 -60123.46592133 entropy T*S EENTRO = 0.00105083 eigenvalues EBANDS = -2497.62959831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72583596 eV energy without entropy = -417.72688679 energy(sigma->0) = -417.72618623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.8173028E-02 (-0.1537928E-04) number of electron 674.0000009 magnetization -0.0379404 augmentation part 200.1938800 magnetization -0.0371520 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.197148 electrons x Angstroem Tr[quadrupol] -14407.990637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001137 eV added-field ion interaction -17.602464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62528E-02 rms(broyden)= 0.62526E-02 rms(prec ) = 0.84076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 20.6622 9.3538 2.1886 2.1886 2.5421 2.5421 2.1244 1.3984 1.3984 0.9766 0.9766 0.7976 0.7976 0.8425 0.8425 0.7450 0.5450 0.5450 0.5534 0.5534 0.5227 0.1043 0.3835 0.3835 0.3583 0.1642 0.1727 0.1687 0.1845 0.1977 0.2071 0.3238 0.3096 0.2982 0.2183 0.2862 0.2806 0.2659 0.2596 0.2361 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04862395 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400495.62523405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30225906 PAW double counting = 61745.55068742 -60124.03519385 entropy T*S EENTRO = 0.00102466 eigenvalues EBANDS = -2494.80696463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73400898 eV energy without entropy = -417.73503364 energy(sigma->0) = -417.73435054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9541 total energy-change (2. order) :-0.1750843E-01 (-0.1354498E-04) number of electron 674.0000009 magnetization 0.0064963 augmentation part 200.1949969 magnetization 0.0177849 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.202978 electrons x Angstroem Tr[quadrupol] -14407.966331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction -18.728532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48520E-02 rms(broyden)= 0.48518E-02 rms(prec ) = 0.64360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 20.4568 9.6233 2.1628 2.1628 2.5681 2.5681 2.1667 1.5662 1.3619 1.3619 0.8026 0.8026 0.8852 0.8852 0.7531 0.7531 0.5724 0.5724 0.5698 0.5698 0.5087 0.4713 0.1036 0.3986 0.3680 0.3455 0.1641 0.1687 0.1725 0.1844 0.1989 0.2024 0.2140 0.3239 0.3084 0.2991 0.2363 0.2430 0.2742 0.2742 0.2595 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.92248774 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400495.84832795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28464534 PAW double counting = 61745.65891370 -60124.15170701 entropy T*S EENTRO = 0.00104108 eigenvalues EBANDS = -2493.44935877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75151741 eV energy without entropy = -417.75255850 energy(sigma->0) = -417.75186444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8613 total energy-change (2. order) :-0.4671057E-02 (-0.6267284E-05) number of electron 674.0000009 magnetization 0.0212162 augmentation part 200.1949945 magnetization 0.0225491 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.205385 electrons x Angstroem Tr[quadrupol] -14408.240289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001234 eV added-field ion interaction -14.048337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22245E-02 rms(broyden)= 0.22241E-02 rms(prec ) = 0.25727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 20.8957 10.8787 2.6206 2.6206 2.1339 2.1339 2.3329 1.6081 1.3534 1.3534 0.9924 0.9924 0.8090 0.8090 0.7593 0.7419 0.7419 0.5677 0.5677 0.5993 0.5270 0.5270 0.0926 0.4092 0.3827 0.3518 0.1638 0.1688 0.1724 0.1826 0.1906 0.2034 0.3280 0.3220 0.3077 0.2161 0.2915 0.2363 0.2444 0.2489 0.2755 0.2688 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.60265447 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400496.36424920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28218330 PAW double counting = 61745.57951601 -60124.07078223 entropy T*S EENTRO = 0.00106530 eigenvalues EBANDS = -2497.61736456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75618847 eV energy without entropy = -417.75725377 energy(sigma->0) = -417.75654357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8267 total energy-change (2. order) :-0.2882147E-02 (-0.5253868E-05) number of electron 674.0000009 magnetization 0.0169117 augmentation part 200.1946047 magnetization 0.0137572 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.209781 electrons x Angstroem Tr[quadrupol] -14408.364927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction -12.471272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18951E-02 rms(broyden)= 0.18948E-02 rms(prec ) = 0.20515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 21.0623 11.5512 2.1286 2.1286 2.7641 2.4615 2.4615 1.5998 1.3513 1.3513 1.1061 1.1061 0.8102 0.8102 0.7449 0.7449 0.7438 0.5619 0.5619 0.6192 0.5332 0.5332 0.4600 0.0961 0.3816 0.3816 0.3500 0.1637 0.1688 0.1725 0.1832 0.1908 0.2031 0.3254 0.3222 0.3074 0.2128 0.2901 0.2365 0.2441 0.2512 0.2762 0.2663 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.17966593 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400497.07185757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28254095 PAW double counting = 61745.00675680 -60123.49360831 entropy T*S EENTRO = 0.00107936 eigenvalues EBANDS = -2498.49443623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75907062 eV energy without entropy = -417.76014997 energy(sigma->0) = -417.75943040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7195 total energy-change (2. order) :-0.1057454E-02 (-0.1840852E-05) number of electron 674.0000009 magnetization 0.0259123 augmentation part 200.1945921 magnetization 0.0230725 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.212024 electrons x Angstroem Tr[quadrupol] -14408.412747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001315 eV added-field ion interaction -11.972009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13295E-02 rms(broyden)= 0.13292E-02 rms(prec ) = 0.14600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 13.7275 12.5833 2.9026 1.8863 1.8863 2.4269 1.8956 1.7199 1.7199 0.9102 0.9102 0.6702 0.6702 0.7801 0.7123 0.7123 0.6153 0.6153 0.5638 0.4625 0.4625 0.0973 0.3835 0.3494 0.1636 0.1681 0.1725 0.1850 0.1993 0.3245 0.3170 0.2119 0.2988 0.2354 0.2411 0.2503 0.2556 0.2688 0.2884 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.67890140 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400497.39565821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28251466 PAW double counting = 61744.68753865 -60123.17311581 entropy T*S EENTRO = 0.00107823 eigenvalues EBANDS = -2498.67217543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76012807 eV energy without entropy = -417.76120630 energy(sigma->0) = -417.76048748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7041 total energy-change (2. order) :-0.7513532E-03 (-0.1654720E-05) number of electron 674.0000009 magnetization 0.0114659 augmentation part 200.1947166 magnetization 0.0060013 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.213258 electrons x Angstroem Tr[quadrupol] -14408.396821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction -12.677977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16071E-02 rms(broyden)= 0.16069E-02 rms(prec ) = 0.17179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 13.8143 12.4490 3.1157 1.8446 1.8446 2.4394 1.8635 1.8291 1.8291 0.8960 0.8960 0.6689 0.6689 0.7994 0.7739 0.7739 0.6322 0.6322 0.6241 0.4890 0.4376 0.4376 0.0900 0.3855 0.3480 0.1638 0.1682 0.1730 0.1851 0.1946 0.3194 0.3162 0.2989 0.2844 0.2198 0.2696 0.2321 0.2362 0.2560 0.2477 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.97291749 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400497.71730146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28255225 PAW double counting = 61744.46139433 -60122.94582344 entropy T*S EENTRO = 0.00108474 eigenvalues EBANDS = -2497.64649179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76087942 eV energy without entropy = -417.76196416 energy(sigma->0) = -417.76124100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6467 total energy-change (2. order) :-0.3212813E-03 (-0.5379619E-06) number of electron 674.0000009 magnetization 0.0051164 augmentation part 200.1948717 magnetization 0.0025586 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214760 electrons x Angstroem Tr[quadrupol] -14408.379598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001349 eV added-field ion interaction -13.408053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71787E-03 rms(broyden)= 0.71749E-03 rms(prec ) = 0.76933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 13.8645 12.4649 3.2910 1.8507 1.8507 2.4300 2.0810 1.8818 1.8818 0.9145 0.9145 0.9397 0.6753 0.6753 0.8068 0.7200 0.7200 0.6191 0.6191 0.5657 0.4648 0.4648 0.0958 0.3946 0.3507 0.3451 0.1638 0.1681 0.1730 0.1862 0.1916 0.3178 0.3166 0.2976 0.2833 0.2190 0.2696 0.2558 0.2495 0.2495 0.2330 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.24282320 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400497.98812224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28225745 PAW double counting = 61744.29710080 -60122.78235981 entropy T*S EENTRO = 0.00108507 eigenvalues EBANDS = -2496.64477362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76120070 eV energy without entropy = -417.76228577 energy(sigma->0) = -417.76156239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5162 total energy-change (2. order) :-0.2991596E-03 (-0.5025638E-06) number of electron 674.0000009 magnetization 0.0041144 augmentation part 200.1949903 magnetization 0.0029753 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.215926 electrons x Angstroem Tr[quadrupol] -14408.326663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction -14.769334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59714E-03 rms(broyden)= 0.59671E-03 rms(prec ) = 0.74185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 13.8467 12.5055 3.5257 1.8912 1.8912 2.4290 2.1971 1.9340 1.9340 1.1068 0.9115 0.9115 0.6833 0.6833 0.8215 0.7404 0.7404 0.6370 0.6370 0.5810 0.4875 0.4613 0.4613 0.0981 0.3817 0.3487 0.1638 0.1680 0.1730 0.1880 0.1880 0.3254 0.3209 0.3070 0.2917 0.2833 0.2206 0.2695 0.2295 0.2550 0.2498 0.2478 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.88152733 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.21256127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28215860 PAW double counting = 61744.19498681 -60122.68064492 entropy T*S EENTRO = 0.00108436 eigenvalues EBANDS = -2495.05883922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76149986 eV energy without entropy = -417.76258422 energy(sigma->0) = -417.76186132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4555 total energy-change (2. order) :-0.1695792E-03 (-0.2935363E-06) number of electron 674.0000009 magnetization 0.0012464 augmentation part 200.1949822 magnetization 0.0001851 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.216631 electrons x Angstroem Tr[quadrupol] -14408.270651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction -16.110263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43850E-03 rms(broyden)= 0.43793E-03 rms(prec ) = 0.56454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 13.9099 12.4613 3.9432 1.9005 1.9005 2.4346 2.1920 1.9458 1.9458 1.3162 0.9208 0.9208 0.8717 0.7030 0.7030 0.7568 0.7282 0.6543 0.6543 0.6057 0.6057 0.4606 0.4606 0.0948 0.3950 0.3607 0.3488 0.1638 0.1680 0.1730 0.1885 0.1885 0.3191 0.3191 0.2938 0.3053 0.2830 0.2217 0.2696 0.2285 0.2361 0.2538 0.2504 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.54058978 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.39792038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28233991 PAW double counting = 61744.15590785 -60122.64141088 entropy T*S EENTRO = 0.00108832 eigenvalues EBANDS = -2493.53305250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76166944 eV energy without entropy = -417.76275776 energy(sigma->0) = -417.76203222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4644 total energy-change (2. order) :-0.8562748E-04 (-0.2251303E-06) number of electron 674.0000009 magnetization -0.0020605 augmentation part 200.1949688 magnetization -0.0025347 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.217403 electrons x Angstroem Tr[quadrupol] -14408.247149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001383 eV added-field ion interaction -16.816269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31665E-03 rms(broyden)= 0.31588E-03 rms(prec ) = 0.41744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 10.6029 10.6029 4.0797 2.1982 2.1982 2.0350 1.8410 1.1131 1.1131 1.4098 1.0397 0.8467 0.8169 0.8169 0.6032 0.6032 0.6018 0.6018 0.5882 0.5882 0.0868 0.4787 0.4121 0.1722 0.1639 0.1679 0.3748 0.2106 0.2106 0.3459 0.3181 0.3181 0.2340 0.2398 0.2488 0.2526 0.3022 0.2955 0.2841 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.83457412 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.58912517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28269556 PAW double counting = 61744.16694689 -60122.65269651 entropy T*S EENTRO = 0.00108768 eigenvalues EBANDS = -2492.63602610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76175507 eV energy without entropy = -417.76284275 energy(sigma->0) = -417.76211763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4556 total energy-change (2. order) :-0.2985711E-04 (-0.1878988E-06) number of electron 674.0000009 magnetization -0.0006900 augmentation part 200.1949412 magnetization -0.0004125 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.217955 electrons x Angstroem Tr[quadrupol] -14408.221098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001390 eV added-field ion interaction -17.509304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30954E-03 rms(broyden)= 0.30875E-03 rms(prec ) = 0.39957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 10.6514 10.6514 4.3208 2.3556 2.1054 2.1054 2.1640 1.0932 1.0932 1.3378 1.0519 0.9670 0.9346 0.8014 0.6117 0.6117 0.6337 0.6337 0.6160 0.0891 0.5508 0.4975 0.4975 0.1722 0.1639 0.1679 0.3793 0.3545 0.2051 0.3408 0.2132 0.3162 0.3036 0.3036 0.2860 0.2775 0.2720 0.2355 0.2379 0.2532 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.14153197 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.72376954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28281917 PAW double counting = 61744.13171372 -60122.61755770 entropy T*S EENTRO = 0.00108755 eigenvalues EBANDS = -2491.80839854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76178493 eV energy without entropy = -417.76287248 energy(sigma->0) = -417.76214745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3492 total energy-change (2. order) :-0.4110220E-04 (-0.1039688E-06) number of electron 674.0000009 magnetization 0.0000768 augmentation part 200.1948864 magnetization 0.0001096 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.218508 electrons x Angstroem Tr[quadrupol] -14408.228513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -17.553734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24291E-03 rms(broyden)= 0.24190E-03 rms(prec ) = 0.33632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 10.6808 10.6808 4.5901 2.6370 2.1329 2.1329 2.0925 1.0815 1.0815 1.2587 1.2587 1.0709 0.8819 0.7646 0.7646 0.6158 0.6158 0.6191 0.6191 0.5608 0.5608 0.4876 0.0917 0.4119 0.3795 0.1722 0.1640 0.1678 0.3501 0.2027 0.3311 0.2269 0.2269 0.2371 0.2490 0.2530 0.2718 0.2755 0.2856 0.3123 0.3048 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.09709495 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.88039528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28312407 PAW double counting = 61744.14070839 -60122.62662122 entropy T*S EENTRO = 0.00108807 eigenvalues EBANDS = -2491.60761346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76182603 eV energy without entropy = -417.76291410 energy(sigma->0) = -417.76218872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3061 total energy-change (2. order) :-0.2180356E-04 (-0.4732332E-07) number of electron 674.0000009 magnetization 0.0003464 augmentation part 200.1948529 magnetization 0.0002788 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.219147 electrons x Angstroem Tr[quadrupol] -14408.564321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction -11.066527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40106E-03 rms(broyden)= 0.40044E-03 rms(prec ) = 0.58505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 10.7154 10.7154 4.7720 2.6167 2.1365 2.1365 2.1508 1.7014 1.0981 1.0981 1.2329 1.0428 0.8383 0.8383 0.7580 0.6770 0.6770 0.5993 0.5993 0.6233 0.5755 0.0822 0.4886 0.3940 0.3815 0.3815 0.1634 0.1678 0.1708 0.1874 0.3489 0.2146 0.3279 0.3117 0.3034 0.3034 0.2319 0.2319 0.2845 0.2729 0.2472 0.2540 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58429310 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400498.97471704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28323816 PAW double counting = 61744.14507097 -60122.63110050 entropy T*S EENTRO = 0.00108639 eigenvalues EBANDS = -2498.00050737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76184783 eV energy without entropy = -417.76293423 energy(sigma->0) = -417.76220996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2700 total energy-change (2. order) :-0.8210220E-05 (-0.1984960E-07) number of electron 674.0000009 magnetization 0.0003464 augmentation part 200.1948529 magnetization 0.0002788 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219296 electrons x Angstroem Tr[quadrupol] -14408.733524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001407 eV added-field ion interaction -7.802556 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84826280 Ewald energy TEWEN = 350558.88015514 -Hartree energ DENC = -400499.03941453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28330838 PAW double counting = 61744.13811205 -60122.62419923 entropy T*S EENTRO = 0.00108779 eigenvalues EBANDS = -2501.19980175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76185604 eV energy without entropy = -417.76294383 energy(sigma->0) = -417.76221864 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7890 2 -73.7848 3 -73.7958 4 -73.7783 5 -73.7914 6 -73.7670 7 -73.7857 8 -73.7869 9 -73.7706 10 -73.7828 11 -73.7820 12 -73.7864 13 -73.7711 14 -73.7774 15 -73.7839 16 -73.7713 17 -74.3030 18 -74.2991 19 -74.3085 20 -74.2962 21 -74.2980 22 -74.3004 23 -74.2972 24 -74.2809 25 -74.3049 26 -74.3105 27 -74.2931 28 -74.2837 29 -74.3149 30 -74.3066 31 -74.2756 32 -74.3119 33 -74.3104 34 -74.2795 35 -74.3231 36 -74.2991 37 -74.2859 38 -74.2978 39 -74.2959 40 -74.2931 41 -74.2976 42 -74.3123 43 -74.3070 44 -74.2933 45 -74.2914 46 -74.2998 47 -74.3006 48 -74.2886 49 -73.9306 50 -73.7536 51 -73.9706 52 -73.7653 53 -73.7853 54 -73.8012 55 -73.7885 56 -73.8091 57 -73.7659 58 -73.7824 59 -73.7947 60 -73.7913 61 -73.8171 62 -73.7719 63 -73.8169 64 -73.8099 65 -41.1020 66 -40.7419 67 -39.8503 68 -40.3030 69 -77.5938 70 -76.8179 71 -76.7536 72 -76.6958 73 -94.9550 E-fermi : -0.1350 XC(G=0): -5.1693 alpha+bet : -5.3954 Fermi energy: -0.1350332392 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5299 1.00000 2 -22.0978 1.00000 3 -21.2235 1.00000 4 -21.1332 1.00000 5 -10.6268 1.00000 6 -9.8581 1.00000 7 -9.7276 1.00000 8 -9.1240 1.00000 9 -8.3730 1.00000 10 -7.8978 1.00000 11 -7.8915 1.00000 12 -7.8884 1.00000 13 -7.8860 1.00000 14 -7.8830 1.00000 15 -7.8790 1.00000 16 -7.3482 1.00000 17 -7.2496 1.00000 18 -7.2060 1.00000 19 -6.9628 1.00000 20 -6.9601 1.00000 21 -6.9550 1.00000 22 -6.8291 1.00000 23 -6.8211 1.00000 24 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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) -37.63872 E6 (eV) : -19.8952 E8 (eV) : -17.7435 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386263.47687385449.66139************ -292.82504 129.57452 167.39619 Hartree396481.56992395833.75950************ -151.76694 106.48783 175.62063 E(xc) -2990.15368 -2990.77573 -3010.13990 -0.54579 0.08946 -0.12952 Local ************************800775.62566 420.58643 -230.27253 -343.58022 n-local 306.75666 306.55166 240.80489 -0.62776 -0.55390 -0.60936 augment 3335.74473 3336.38647 3452.22705 0.99032 -0.75677 -0.09489 Kinetic 9845.61461 9851.88393 10183.40795 23.96472 -5.12553 1.35086 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.61252 -39.54460 -26.59668 0.00943 -0.01118 -0.03676 ------------------------------------------------------------------------------------- Total -67.01363 -67.53949 -1.50799 -0.21464 -0.56810 -0.08306 in kB -34.71688 -34.98930 -0.78123 -0.11119 -0.29431 -0.04303 external pressure = -23.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 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0.716E+01 -.244E+01 0.944E-04 -.861E-04 0.255E-02 ----------------------------------------------------------------------------------------------- -.336E+02 0.554E+01 0.386E+01 0.426E-13 0.426E-12 -.296E-11 0.336E+02 -.554E+01 -.341E+01 0.123E-03 -.806E-03 -.449E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04902 6.38667 29.05041 0.001188 0.000002 -0.007038 9.66445 8.78476 29.04734 0.001359 0.000269 -0.006787 8.28020 6.38729 29.05196 0.001245 -0.000382 -0.012383 6.89294 8.78679 29.04477 0.000741 0.002910 -0.010912 12.43682 3.98421 0.00336 -0.000878 0.001872 0.001028 11.05022 1.58581 29.04945 0.001027 0.001456 -0.008778 9.66530 3.98460 29.04693 0.001655 -0.000478 -0.008563 2.73572 1.58686 0.00363 0.001891 -0.000980 0.006764 15.20740 8.78787 29.04704 -0.002774 0.000995 -0.017957 13.82043 6.38599 0.00005 0.000295 -0.000467 -0.006933 12.43615 8.78591 29.04696 -0.000438 -0.000436 -0.009390 5.50748 6.38689 29.05225 -0.004026 0.000183 -0.017118 8.28037 1.58382 29.04893 -0.000763 -0.002062 -0.009892 6.89319 3.98467 29.05110 -0.000581 -0.002948 -0.015930 5.50594 1.58370 0.00209 0.000601 -0.000199 -0.000517 4.11968 3.98451 0.00108 -0.000807 -0.001568 0.005848 12.43582 7.18193 2.29199 0.002397 0.000390 -0.002537 11.05222 4.78367 2.29187 0.005751 0.000646 0.001647 9.66591 7.18354 2.29756 0.002276 -0.000243 -0.004392 13.82640 4.78036 2.30523 0.003343 0.002219 0.009944 11.04947 9.58389 2.29203 0.001483 -0.001339 0.000528 4.12302 2.38820 2.30986 0.001961 0.001600 0.012389 8.28214 9.58590 2.28902 0.003341 0.002030 0.000778 12.44859 2.38869 2.30520 0.006045 0.004399 0.007307 8.28021 4.78289 2.28880 -0.000662 -0.000453 -0.012781 6.89498 7.18457 2.29017 -0.001410 0.004192 -0.016210 5.50581 4.78180 2.29470 0.002225 0.001855 -0.001011 15.20729 7.18061 2.28833 0.002373 0.000051 -0.005882 9.66783 2.38388 2.29314 0.004223 -0.000016 -0.005163 13.82226 9.58648 2.29148 0.001976 0.000127 -0.003439 6.88795 2.38466 2.29259 -0.001393 0.003331 -0.000477 16.59703 9.58912 2.28719 0.001129 0.003818 -0.008436 5.49904 3.18334 4.56462 0.001758 0.007628 0.010792 4.12448 5.58012 4.55897 -0.000352 0.008181 0.007659 2.75417 3.18861 4.59566 0.001125 0.005494 0.020243 12.43403 5.57847 4.55262 0.006511 0.005377 0.013604 6.89559 0.78177 4.55065 -0.001491 0.005553 0.004648 11.05418 7.98055 4.54994 0.001495 0.001907 0.006693 4.12084 0.77480 4.55479 0.001356 0.006744 0.013673 13.82626 7.98542 4.54169 0.003535 0.002842 0.002273 9.66605 5.57466 4.55425 0.006161 0.001547 -0.005421 8.28425 3.17210 4.53790 -0.002347 0.007068 -0.000313 6.90094 5.58651 4.53904 -0.003006 0.004955 -0.009933 11.05819 3.17597 4.54914 0.007205 0.003093 0.008135 8.27794 7.98307 4.54887 0.003034 0.010329 -0.006984 1.35330 0.78421 4.54979 0.005273 0.009420 0.009216 5.50570 7.99218 4.53382 0.003782 0.005776 -0.006048 9.66886 0.78158 4.55280 0.003214 0.005949 0.002159 6.90645 3.96987 6.78612 -0.018047 0.023372 -0.018122 5.50869 1.55632 6.84917 0.001880 0.012517 -0.002414 4.10842 3.99247 6.91556 -0.025200 -0.002056 -0.000949 8.28549 1.56600 6.86091 -0.007089 0.016519 -0.017166 5.52105 6.40836 6.81529 0.001563 0.005782 -0.017739 15.21023 8.78119 6.85220 0.002811 0.012205 -0.017846 13.80910 6.39560 6.83521 -0.001099 0.017540 0.000364 12.43761 8.77484 6.85107 0.000333 0.011491 -0.006315 2.73354 1.56121 6.85885 -0.006572 0.006340 0.016630 12.42204 3.97601 6.85752 -0.013419 0.013521 0.012276 11.05249 1.57282 6.85458 0.001012 0.010106 0.000390 9.67666 3.97389 6.85369 -0.003730 0.007692 -0.027799 9.66639 8.77087 6.85292 0.003014 0.013018 -0.000697 8.29411 6.38276 6.86199 -0.008853 0.007654 -0.037010 6.89836 8.77761 6.84924 -0.000962 0.011272 -0.016996 11.04888 6.37566 6.85508 0.004512 0.012089 -0.002897 7.65459 3.51984 9.35380 0.225098 -0.112339 -0.222701 7.58256 5.08721 9.16156 -0.081963 -0.311907 -0.012479 5.33306 4.38559 9.33371 -0.119531 -0.110327 -0.029984 4.16454 5.41102 9.29337 -0.132709 -0.151455 -0.091376 7.04501 4.28087 9.38281 0.029343 0.223592 0.060965 4.34526 4.44729 9.22897 0.000547 0.011595 0.024550 8.72199 4.28833 11.64980 0.253493 0.212628 0.131345 6.54878 5.52359 11.96347 0.315831 -0.045977 0.121770 7.30768 4.28523 11.95627 -0.492309 -0.007514 0.230096 ----------------------------------------------------------------------------------- total drift: 0.000531 0.000500 -0.002402 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4005800467 eV energy without entropy= -455.4016678381 energy(sigma->0) = -455.40094264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.197 7.835 21 0.365 0.273 7.197 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 7.836 25 0.366 0.274 7.197 7.836 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.199 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 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.196 7.838 43 0.366 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.369 0.226 7.210 7.806 50 0.374 0.212 7.210 7.797 51 0.352 0.225 7.183 7.760 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.216 7.810 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 0.376 0.217 7.206 7.799 61 0.377 0.217 7.199 7.792 62 0.378 0.217 7.209 7.804 63 0.376 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.163 0.633 0.355 2.151 66 1.135 0.612 0.339 2.086 67 1.148 0.693 0.343 2.185 68 1.165 0.620 0.347 2.132 69 0.147 0.642 0.000 0.790 70 0.148 0.637 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 0.695 0.113 1.329 -------------------------------------------------- tot 29.42 21.40 462.32 513.14 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): 5305.967 User time (sec): 4831.262 System time (sec): 474.705 Elapsed time (sec): 5311.062 Maximum memory used (kb): 220192. Average memory used (kb): N/A Minor page faults: 184468 Major page faults: 0 Voluntary context switches: 3721