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 2024.10.02 13:54:01 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 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.77 23 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.77 18 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.78 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 33 2.77 21 2.77 16 2.77 8 2.77 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 2.77 4 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.78 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.77 13 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.54 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.398 0.475 0.410- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666664670 0.666675940 0.999946650 0.416671460 0.916668920 0.999946170 0.416671900 0.666675730 0.999947360 0.166669120 0.916673570 0.999939220 0.916664530 0.416668080 0.999947060 0.916658050 0.166664160 0.999938240 0.666670100 0.416670280 0.999939490 0.166665490 0.166668940 0.999946630 0.916660240 0.916690350 0.999940350 0.916661270 0.666684910 0.999947040 0.666669710 0.916674530 0.999939860 0.166666890 0.666682540 0.999947850 0.666687660 0.166664480 0.999938900 0.416679920 0.416670170 0.999947520 0.416681210 0.166665280 0.999947130 0.166669270 0.416672840 0.999942180 0.750006170 0.749980640 0.077945420 0.750006710 0.500009340 0.077943780 0.500006790 0.749993410 0.077957210 0.000053730 0.499964580 0.077976720 0.499991760 0.999995190 0.077944060 0.249966770 0.250041090 0.077971680 0.250015430 0.000000360 0.077941160 0.000043710 0.250033450 0.077960270 0.500000090 0.500014360 0.077941130 0.250014680 0.749997870 0.077942460 0.249976090 0.499973450 0.077966010 0.000030430 0.749940120 0.077951410 0.750028410 0.249975350 0.077942640 0.750009210 0.000011210 0.077943040 0.499949900 0.250018290 0.077949880 0.999991770 0.000013540 0.077939930 0.332587210 0.333075480 0.156114730 0.084175220 0.582045120 0.156315410 0.084442720 0.333473140 0.156606610 0.833597010 0.582907060 0.155691150 0.584088940 0.082935170 0.155462380 0.584002960 0.832785590 0.155610770 0.333938190 0.082369360 0.155604480 0.834023040 0.832900370 0.155431010 0.583875660 0.582534740 0.155729550 0.584530080 0.332149150 0.155248160 0.333790340 0.583263750 0.155477490 0.834172340 0.332558560 0.155454840 0.333674830 0.832765270 0.155658720 0.083478510 0.083034640 0.155437700 0.083269720 0.833199840 0.155352390 0.833860840 0.082744840 0.155825590 0.419969820 0.415133450 0.233408470 0.419690910 0.162992550 0.234520190 0.167829830 0.414676660 0.236998800 0.668171960 0.165053510 0.235223300 0.167669450 0.667490070 0.234451920 0.917551300 0.915586370 0.234990880 0.915781770 0.667080200 0.234747810 0.667920210 0.915239420 0.234895190 0.167932010 0.163112470 0.234613960 0.915524290 0.415639090 0.234755040 0.917548850 0.165326840 0.234976140 0.668005410 0.415342860 0.235055260 0.418038990 0.914681050 0.234935420 0.417930500 0.665623430 0.235346130 0.167673690 0.915288790 0.234871470 0.667201340 0.665600030 0.235022680 0.474856470 0.352821720 0.330713570 0.396268970 0.509276030 0.318495360 0.252002500 0.431260440 0.323251760 0.086010150 0.511166450 0.320821100 0.391054720 0.440768790 0.338562890 0.169219820 0.422076480 0.313798920 0.531653610 0.464836100 0.403874060 0.284270910 0.593536590 0.430463290 0.398075950 0.475234930 0.409648320 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 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) 0.66666467 0.66667594 0.99994665 0.41667146 0.91666892 0.99994617 0.41667190 0.66667573 0.99994736 0.16666912 0.91667357 0.99993922 0.91666453 0.41666808 0.99994706 0.91665805 0.16666416 0.99993824 0.66667010 0.41667028 0.99993949 0.16666549 0.16666894 0.99994663 0.91666024 0.91669035 0.99994035 0.91666127 0.66668491 0.99994704 0.66666971 0.91667453 0.99993986 0.16666689 0.66668254 0.99994785 0.66668766 0.16666448 0.99993890 0.41667992 0.41667017 0.99994752 0.41668121 0.16666528 0.99994713 0.16666927 0.41667284 0.99994218 0.75000617 0.74998064 0.07794542 0.75000671 0.50000934 0.07794378 0.50000679 0.74999341 0.07795721 0.00005373 0.49996458 0.07797672 0.49999176 0.99999519 0.07794406 0.24996677 0.25004109 0.07797168 0.25001543 0.00000036 0.07794116 0.00004371 0.25003345 0.07796027 0.50000009 0.50001436 0.07794113 0.25001468 0.74999787 0.07794246 0.24997609 0.49997345 0.07796601 0.00003043 0.74994012 0.07795141 0.75002841 0.24997535 0.07794264 0.75000921 0.00001121 0.07794304 0.49994990 0.25001829 0.07794988 0.99999177 0.00001354 0.07793993 0.33258721 0.33307548 0.15611473 0.08417522 0.58204512 0.15631541 0.08444272 0.33347314 0.15660661 0.83359701 0.58290706 0.15569115 0.58408894 0.08293517 0.15546238 0.58400296 0.83278559 0.15561077 0.33393819 0.08236936 0.15560448 0.83402304 0.83290037 0.15543101 0.58387566 0.58253474 0.15572955 0.58453008 0.33214915 0.15524816 0.33379034 0.58326375 0.15547749 0.83417234 0.33255856 0.15545484 0.33367483 0.83276527 0.15565872 0.08347851 0.08303464 0.15543770 0.08326972 0.83319984 0.15535239 0.83386084 0.08274484 0.15582559 0.41996982 0.41513345 0.23340847 0.41969091 0.16299255 0.23452019 0.16782983 0.41467666 0.23699880 0.66817196 0.16505351 0.23522330 0.16766945 0.66749007 0.23445192 0.91755130 0.91558637 0.23499088 0.91578177 0.66708020 0.23474781 0.66792021 0.91523942 0.23489519 0.16793201 0.16311247 0.23461396 0.91552429 0.41563909 0.23475504 0.91754885 0.16532684 0.23497614 0.66800541 0.41534286 0.23505526 0.41803899 0.91468105 0.23493542 0.41793050 0.66562343 0.23534613 0.16767369 0.91528879 0.23487147 0.66720134 0.66560003 0.23502268 0.47485647 0.35282172 0.33071357 0.39626897 0.50927603 0.31849536 0.25200250 0.43126044 0.32325176 0.08601015 0.51116645 0.32082110 0.39105472 0.44076879 0.33856289 0.16921982 0.42207648 0.31379892 0.53165361 0.46483610 0.40387406 0.28427091 0.59353659 0.43046329 0.39807595 0.47523493 0.40964832 position of ions in cartesian coordinates (Angst): 11.08692926 6.40111374 29.05086006 9.70110313 8.80143060 29.05084612 8.31528326 6.40111172 29.05088069 6.92937797 8.80147525 29.05064420 12.47274664 4.00065401 29.05087198 11.08679056 1.60023211 29.05061573 9.70109559 4.00067513 29.05065205 2.77172455 1.60027800 29.05085948 15.24454753 8.80163636 29.05067703 13.85866629 6.40119986 29.05087139 12.47283982 8.80148446 29.05066280 5.54354047 6.40117711 29.05089493 8.31539562 1.60023518 29.05063491 6.92947885 4.00067407 29.05088534 5.54360355 1.60024286 29.05087401 4.15765058 4.00069971 29.05073020 12.47272358 7.20096690 2.26450230 11.08702616 4.80085820 2.26445465 9.70107624 7.20108951 2.26484483 2.77212435 4.80042844 2.26541164 11.08678197 9.60149087 2.26446279 4.15744686 2.40077879 2.26526522 2.77189806 0.00000346 2.26437854 1.38653254 2.40070543 2.26493373 8.31525560 4.80090640 2.26437767 6.92946345 7.20113234 2.26441631 5.54303773 4.80051360 2.26510049 4.15759293 7.20057785 2.26467632 9.70121583 2.40014758 2.26442153 8.31533924 0.00010763 2.26443316 6.92885843 2.40055987 2.26463187 11.08688380 0.00013000 2.26434280 5.53374840 3.19803656 4.53550914 4.15978027 5.58852778 4.54133938 2.78479967 3.20185471 4.54979944 12.47332282 5.59680373 4.52320312 6.93548263 0.79630511 4.51655680 11.09128769 7.99602170 4.52086789 4.15894974 0.79087246 4.52068515 13.86387159 7.99712376 4.51564543 9.70262325 5.59322889 4.52431874 8.32187874 3.18914237 4.51033320 6.93399355 5.60022851 4.51699579 11.09190706 3.19307334 4.51633775 8.31581211 7.99582659 4.52226096 1.38581627 0.79726017 4.51583979 5.54200471 7.99999913 4.51336133 9.70362362 0.79447765 4.52710893 6.95743492 3.98591920 6.78107857 5.55661220 1.56497901 6.81337672 4.15945187 3.98153331 6.88538631 8.32292158 1.58476739 6.83380376 5.55913225 6.40893064 6.81139331 15.24830676 8.79103645 6.82705139 13.85110663 6.40499526 6.81998963 12.47874853 8.78770520 6.82427137 2.76605122 1.56613042 6.81610096 12.45440076 3.99077412 6.82019967 11.08925341 1.58739178 6.82662316 9.70854155 3.98792986 6.82892179 9.70524514 8.78234399 6.82544015 8.32340386 6.39100802 6.83737226 6.93283907 8.78817923 6.82358225 11.08691502 6.39078335 6.82797526 7.22053576 3.38763082 9.60802623 7.21654065 4.88983267 9.25305779 5.18459720 4.14076309 9.39124267 3.78721159 4.90798361 9.32062614 6.77896432 4.23205787 9.83606789 4.21588308 4.05258296 9.11661488 8.47118608 4.46314104 11.73351478 6.44192356 5.69886356 12.50599600 7.04786932 4.56298579 11.90127095 -------------------------------------------------------------------------------------------------------- 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 4762 (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 : 9008 total energy-change (2. order) : 0.4224902E+04 (-0.2538863E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.614318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793172 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400500.27228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60961763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00091930 eigenvalues EBANDS = 2457.08850994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.90170903 eV energy without entropy = 4224.90078972 energy(sigma->0) = 4224.90140259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328941E+04 (-0.3930424E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.614318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793172 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400500.27228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60961763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00125962 eigenvalues EBANDS = -1871.85001763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.03899746 eV energy without entropy = -104.03773784 energy(sigma->0) = -104.03857759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3219529E+03 (-0.3014067E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.614318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793172 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400500.27228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60961763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01375614 eigenvalues EBANDS = -2193.81793874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.99190282 eV energy without entropy = -426.00565895 energy(sigma->0) = -425.99648820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8460212E+01 (-0.8356222E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.614318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793172 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400500.27228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60961763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01679163 eigenvalues EBANDS = -2202.28118633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45211491 eV energy without entropy = -434.46890655 energy(sigma->0) = -434.45771213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2852421E+00 (-0.2844360E+00) number of electron 674.0000014 magnetization 69.8078369 augmentation part 188.7108800 magnetization 54.4659548 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.614318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10226E+02 rms(broyden)= 0.10226E+02 rms(prec ) = 0.10291E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793172 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400500.27228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60961763 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01675699 eigenvalues EBANDS = -2202.56639375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73735698 eV energy without entropy = -434.75411397 energy(sigma->0) = -434.74294264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.5516397E+02 (-0.1090260E+02) number of electron 674.0000015 magnetization 66.4615177 augmentation part 198.6418558 magnetization 48.7299689 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.316532 electrons x Angstroem Tr[quadrupol] -14397.331925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002931 eV added-field ion interaction 5.735122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69347E+01 rms(broyden)= 0.69345E+01 rms(prec ) = 0.72065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.38437185 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399758.34875468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.92228809 PAW double counting = 52295.02811425 -50586.64400186 entropy T*S EENTRO = 0.00018774 eigenvalues EBANDS = -2812.89068738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57339068 eV energy without entropy = -379.57357843 energy(sigma->0) = -379.57345327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.2553854E+03 (-0.2724533E+02) number of electron 674.0000014 magnetization 64.5548802 augmentation part 187.6713025 magnetization 45.5618040 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.438445 electrons x Angstroem Tr[quadrupol] -14414.115256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.576329 eV added-field ion interaction -93.661113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12080E+02 rms(broyden)= 0.12080E+02 rms(prec ) = 0.15313E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7654 1.2865 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.41473910 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400531.06305876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.87659664 PAW double counting = 57527.58871789 -55863.95582669 entropy T*S EENTRO = -0.01562089 eigenvalues EBANDS = -2137.77944100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -634.95880240 eV energy without entropy = -634.94318151 energy(sigma->0) = -634.95359544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.1125657E+03 (-0.1166106E+02) number of electron 674.0000016 magnetization 62.5713953 augmentation part 197.9959267 magnetization 48.2606938 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.671804 electrons x Angstroem Tr[quadrupol] -14414.844346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.394428 eV added-field ion interaction 132.259906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92240E+01 rms(broyden)= 0.92234E+01 rms(prec ) = 0.11094E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 1.5724 0.4046 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.51765941 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400137.52708830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12855938 PAW double counting = 60001.84460598 -58366.58508521 entropy T*S EENTRO = -0.00322159 eigenvalues EBANDS = -2617.74363265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.39311168 eV energy without entropy = -522.38989009 energy(sigma->0) = -522.39203782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) : 0.1320145E+03 (-0.5684911E+01) number of electron 674.0000015 magnetization 60.2566318 augmentation part 201.9471537 magnetization 47.1387925 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.021429 electrons x Angstroem Tr[quadrupol] -14397.373826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.707955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42098E+01 rms(broyden)= 0.42089E+01 rms(prec ) = 0.52786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 1.8520 0.5876 0.4462 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36012265 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399707.98987084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87115775 PAW double counting = 61917.55272456 -60302.51447215 entropy T*S EENTRO = -0.03324362 eigenvalues EBANDS = -2766.60014237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.37863272 eV energy without entropy = -390.34538911 energy(sigma->0) = -390.36755152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) : 0.1408503E+02 (-0.2444923E+01) number of electron 674.0000015 magnetization 58.4402438 augmentation part 201.0440878 magnetization 41.0350583 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.157813 electrons x Angstroem Tr[quadrupol] -14409.668536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction -4.271913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24043E+01 rms(broyden)= 0.24040E+01 rms(prec ) = 0.27387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 2.0511 0.6684 0.4508 0.4508 0.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37953966 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400060.79097829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.31384312 PAW double counting = 62168.85764313 -60545.72235754 entropy T*S EENTRO = -0.00401388 eigenvalues EBANDS = -2403.30236698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.29359949 eV energy without entropy = -376.28958561 energy(sigma->0) = -376.29226153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10035 total energy-change (2. order) :-0.2292798E+01 (-0.8342231E+00) number of electron 674.0000015 magnetization 57.2379650 augmentation part 200.9845310 magnetization 41.5293505 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.250425 electrons x Angstroem Tr[quadrupol] -14405.985882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001835 eV added-field ion interaction -8.273251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20836E+01 rms(broyden)= 0.20835E+01 rms(prec ) = 0.22586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6961 2.0883 0.6412 0.1349 0.5023 0.5023 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37709578 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399995.19164813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04864929 PAW double counting = 62732.52008393 -61113.77521748 entropy T*S EENTRO = -0.00059814 eigenvalues EBANDS = -2461.53985405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.58639750 eV energy without entropy = -378.58579936 energy(sigma->0) = -378.58619812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) : 0.1086007E+01 (-0.2435358E+00) number of electron 674.0000015 magnetization 55.8031016 augmentation part 200.9208340 magnetization 39.1841561 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.391508 electrons x Angstroem Tr[quadrupol] -14407.786272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004484 eV added-field ion interaction 14.102277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17415E+01 rms(broyden)= 0.17414E+01 rms(prec ) = 0.21621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 2.1085 0.6853 0.6853 0.6177 0.3976 0.1343 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.74997329 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400024.53114470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49544037 PAW double counting = 62866.17355797 -61247.80475425 entropy T*S EENTRO = 0.00148511 eigenvalues EBANDS = -2453.56004005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.50039095 eV energy without entropy = -377.50187606 energy(sigma->0) = -377.50088599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10102 total energy-change (2. order) :-0.1449943E+01 (-0.1614200E+00) number of electron 674.0000015 magnetization 53.9565097 augmentation part 200.8650151 magnetization 37.6040329 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.316238 electrons x Angstroem Tr[quadrupol] -14404.813664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002926 eV added-field ion interaction 10.447487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11177E+01 rms(broyden)= 0.11176E+01 rms(prec ) = 0.11655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6836 2.0813 0.8840 0.8840 0.4518 0.4518 0.3572 0.1344 0.2245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.09674181 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399975.48147836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.80479637 PAW double counting = 62899.87611508 -61281.72447776 entropy T*S EENTRO = -0.00162039 eigenvalues EBANDS = -2498.49550207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.95033402 eV energy without entropy = -378.94871363 energy(sigma->0) = -378.94979389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3906858E+01 (-0.9077927E-01) number of electron 674.0000015 magnetization 50.7918302 augmentation part 200.7468375 magnetization 34.8585138 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.515511 electrons x Angstroem Tr[quadrupol] -14404.262465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007775 eV added-field ion interaction 17.030828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10134E+01 rms(broyden)= 0.10134E+01 rms(prec ) = 0.10841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 1.7284 1.5558 1.1551 0.5043 0.5043 0.4360 0.1344 0.2678 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67523459 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399974.55210869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.24240650 PAW double counting = 62851.54798214 -61232.38985213 entropy T*S EENTRO = 0.00203543 eigenvalues EBANDS = -2508.35798112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85719199 eV energy without entropy = -382.85922741 energy(sigma->0) = -382.85787046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) :-0.5495569E+01 (-0.1139739E+00) number of electron 674.0000015 magnetization 49.4265107 augmentation part 200.7567880 magnetization 34.0715435 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.470885 electrons x Angstroem Tr[quadrupol] -14402.854679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006487 eV added-field ion interaction 16.961471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14945E+01 rms(broyden)= 0.14945E+01 rms(prec ) = 0.18670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.8175 1.8175 0.8421 0.5474 0.5474 0.5480 0.3610 0.1344 0.2542 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.60716486 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399964.69274697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99385354 PAW double counting = 62805.30307935 -61185.09365944 entropy T*S EENTRO = -0.00797134 eigenvalues EBANDS = -2522.43757237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.35276106 eV energy without entropy = -388.34478973 energy(sigma->0) = -388.35010395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.7509279E+00 (-0.5303655E-01) number of electron 674.0000015 magnetization 46.6494714 augmentation part 200.3870786 magnetization 31.5330586 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.532317 electrons x Angstroem Tr[quadrupol] -14404.613215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008290 eV added-field ion interaction 19.174273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85115E+00 rms(broyden)= 0.85112E+00 rms(prec ) = 0.95332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 1.9531 1.9531 0.6788 0.6788 0.7302 0.7302 0.1344 0.3583 0.3583 0.2219 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.81816411 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400014.28598714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12513363 PAW double counting = 62788.95648782 -61167.86528361 entropy T*S EENTRO = -0.00140267 eigenvalues EBANDS = -2475.32403662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.60183320 eV energy without entropy = -387.60043053 energy(sigma->0) = -387.60136564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.4325214E+01 (-0.7762874E-01) number of electron 674.0000015 magnetization 42.4185184 augmentation part 200.3056552 magnetization 28.1735543 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.479787 electrons x Angstroem Tr[quadrupol] -14405.299492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006734 eV added-field ion interaction 17.282116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72514E+00 rms(broyden)= 0.72513E+00 rms(prec ) = 0.79613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7402 2.0420 2.0420 0.9089 0.9089 0.6602 0.6602 0.4039 0.4039 0.1344 0.2727 0.2318 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.92756293 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400037.12893176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.71286712 PAW double counting = 62791.17576412 -61170.05933964 entropy T*S EENTRO = -0.01033412 eigenvalues EBANDS = -2451.51972694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.92704701 eV energy without entropy = -391.91671289 energy(sigma->0) = -391.92360230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11772 total energy-change (2. order) :-0.4210737E+01 (-0.1319910E+00) number of electron 674.0000015 magnetization 36.6949745 augmentation part 200.2510467 magnetization 23.6679793 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.471001 electrons x Angstroem Tr[quadrupol] -14406.738480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006490 eV added-field ion interaction 21.181524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53482E+00 rms(broyden)= 0.53479E+00 rms(prec ) = 0.54637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8230 2.8526 2.0655 1.2258 0.8270 0.8270 0.6388 0.6388 0.4539 0.1344 0.3296 0.2669 0.2272 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.82721464 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400067.61638311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.65483397 PAW double counting = 62781.36523527 -61160.49788987 entropy T*S EENTRO = -0.01824980 eigenvalues EBANDS = -2425.82763639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13778399 eV energy without entropy = -396.11953419 energy(sigma->0) = -396.13170072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12194 total energy-change (2. order) :-0.5381881E+01 (-0.1902887E+00) number of electron 674.0000015 magnetization 31.4746807 augmentation part 200.2900193 magnetization 20.5651299 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.361986 electrons x Angstroem Tr[quadrupol] -14406.801674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003833 eV added-field ion interaction 16.278987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60627E+00 rms(broyden)= 0.60625E+00 rms(prec ) = 0.67860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 3.9116 2.0347 1.2244 1.2244 0.6782 0.6782 0.6089 0.4795 0.4017 0.1344 0.3314 0.2467 0.2313 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.92733479 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400072.56093598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.98318301 PAW double counting = 62719.20937649 -61098.62682949 entropy T*S EENTRO = -0.01453360 eigenvalues EBANDS = -2417.41235149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.51966497 eV energy without entropy = -401.50513137 energy(sigma->0) = -401.51482043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.3613875E+01 (-0.1628630E+00) number of electron 674.0000015 magnetization 27.4893290 augmentation part 200.1166116 magnetization 18.6078989 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.278523 electrons x Angstroem Tr[quadrupol] -14407.806469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002270 eV added-field ion interaction 12.525567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62399E+00 rms(broyden)= 0.62398E+00 rms(prec ) = 0.69423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 4.6062 2.1256 1.3662 1.3662 0.6815 0.6815 0.5309 0.5309 0.4351 0.3462 0.1344 0.2464 0.2464 0.2157 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.17547876 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400097.19911471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.60777272 PAW double counting = 62623.87937152 -61002.82268055 entropy T*S EENTRO = -0.02457146 eigenvalues EBANDS = -2390.72488706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.13353948 eV energy without entropy = -405.10896803 energy(sigma->0) = -405.12534900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.2904880E+01 (-0.9264746E-01) number of electron 674.0000015 magnetization 24.8198632 augmentation part 199.9772948 magnetization 17.7451071 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.195804 electrons x Angstroem Tr[quadrupol] -14408.541556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 7.637148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60297E+00 rms(broyden)= 0.60296E+00 rms(prec ) = 0.66347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 4.7480 2.1727 1.3958 1.3958 0.6825 0.6825 0.5092 0.5092 0.4362 0.3610 0.2554 0.2554 0.2179 0.2179 0.1344 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.28820707 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400113.46619962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.39751733 PAW double counting = 62529.33432006 -60907.75325827 entropy T*S EENTRO = -0.02715173 eigenvalues EBANDS = -2370.78694539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03841925 eV energy without entropy = -408.01126751 energy(sigma->0) = -408.02936867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.1703079E+01 (-0.3884957E-01) number of electron 674.0000015 magnetization 25.3732814 augmentation part 199.8969568 magnetization 19.6143983 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.137888 electrons x Angstroem Tr[quadrupol] -14409.130139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 4.966780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56910E+00 rms(broyden)= 0.56910E+00 rms(prec ) = 0.61082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 4.7674 2.1171 1.3881 1.3881 0.6076 0.6903 0.6903 0.5546 0.5546 0.4490 0.3714 0.1344 0.3002 0.2607 0.2282 0.2096 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.61840492 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400123.08966415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00545593 PAW double counting = 62458.37194794 -60836.42929202 entropy T*S EENTRO = -0.02544553 eigenvalues EBANDS = -2359.16799690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74149850 eV energy without entropy = -409.71605297 energy(sigma->0) = -409.73301666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1433752E-03 (-0.2764261E-02) number of electron 674.0000015 magnetization 27.4002306 augmentation part 199.9012462 magnetization 21.3326849 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.154884 electrons x Angstroem Tr[quadrupol] -14409.022381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 5.116870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55710E+00 rms(broyden)= 0.55710E+00 rms(prec ) = 0.59596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9477 5.1156 2.1319 1.8214 1.3817 1.3817 0.6901 0.6901 0.5809 0.5809 0.5806 0.4239 0.1344 0.3446 0.3294 0.2534 0.2301 0.2082 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76834931 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400122.76990250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95953702 PAW double counting = 62470.79796460 -60848.88447423 entropy T*S EENTRO = -0.02751276 eigenvalues EBANDS = -2359.56069460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74164187 eV energy without entropy = -409.71412911 energy(sigma->0) = -409.73247095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) : 0.6053927E+00 (-0.1118199E-01) number of electron 674.0000015 magnetization 29.9064542 augmentation part 199.9195986 magnetization 22.6934362 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185373 electrons x Angstroem Tr[quadrupol] -14408.722004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 5.571053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57525E+00 rms(broyden)= 0.57524E+00 rms(prec ) = 0.62275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 5.2180 3.2097 2.1869 1.3870 1.3870 0.7079 0.7079 0.6565 0.6213 0.6213 0.4218 0.3865 0.1344 0.3309 0.2637 0.2605 0.2286 0.2091 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22222872 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400121.71045633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.54855726 PAW double counting = 62485.00789708 -60862.99853238 entropy T*S EENTRO = -0.02731585 eigenvalues EBANDS = -2361.15371899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13624919 eV energy without entropy = -409.10893334 energy(sigma->0) = -409.12714391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) : 0.2941051E+00 (-0.9095815E-02) number of electron 674.0000015 magnetization 33.7366654 augmentation part 199.9416924 magnetization 25.1624473 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.178151 electrons x Angstroem Tr[quadrupol] -14408.307858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction 5.354005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62577E+00 rms(broyden)= 0.62577E+00 rms(prec ) = 0.71508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 5.1921 4.8589 2.2222 1.4053 1.4053 0.7475 0.7475 0.6552 0.6552 0.5941 0.4347 0.4347 0.1344 0.3373 0.2973 0.2561 0.2286 0.1799 0.2113 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00525742 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400116.53260901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.99632772 PAW double counting = 62481.81448056 -60859.66293218 entropy T*S EENTRO = -0.02044626 eigenvalues EBANDS = -2366.41731361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84214406 eV energy without entropy = -408.82169780 energy(sigma->0) = -408.83532864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) : 0.5452270E+00 (-0.1319979E-01) number of electron 674.0000015 magnetization 32.8393024 augmentation part 199.9238772 magnetization 22.8790756 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.202204 electrons x Angstroem Tr[quadrupol] -14408.096029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001196 eV added-field ion interaction 5.473565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65552E+00 rms(broyden)= 0.65551E+00 rms(prec ) = 0.71368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 5.4128 3.9462 2.2154 1.4029 1.4029 0.7440 0.7440 0.6547 0.6547 0.6229 0.4371 0.4371 0.1344 0.3366 0.3048 0.2551 0.2292 0.2096 0.1792 0.2013 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.12454985 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400116.81443060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.76669829 PAW double counting = 62488.62182589 -60866.29974540 entropy T*S EENTRO = -0.00675804 eigenvalues EBANDS = -2366.66414839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29691710 eV energy without entropy = -408.29015906 energy(sigma->0) = -408.29466442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) :-0.3777848E+00 (-0.1128878E-02) number of electron 674.0000015 magnetization 21.0744871 augmentation part 199.9199368 magnetization 11.3615102 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.195071 electrons x Angstroem Tr[quadrupol] -14408.200024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001113 eV added-field ion interaction 5.280469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63644E+00 rms(broyden)= 0.63644E+00 rms(prec ) = 0.69627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 9.1095 2.1967 1.8022 1.8022 1.4698 1.4698 0.7843 0.7843 0.6824 0.6824 0.6498 0.4729 0.4729 0.1344 0.3495 0.3165 0.2910 0.2544 0.2294 0.2086 0.1784 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93153679 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400117.98465013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.35900251 PAW double counting = 62481.53034349 -60859.19793799 entropy T*S EENTRO = -0.00809505 eigenvalues EBANDS = -2365.27999281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67470187 eV energy without entropy = -408.66660682 energy(sigma->0) = -408.67200352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16266 total energy-change (2. order) :-0.2781073E+01 (-0.1984839E+00) number of electron 674.0000015 magnetization 14.1883748 augmentation part 199.8249254 magnetization 9.5593306 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.042750 electrons x Angstroem Tr[quadrupol] -14410.211678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.284775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65459E+00 rms(broyden)= 0.65456E+00 rms(prec ) = 0.67361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 11.5467 2.2069 2.0523 2.0523 1.5161 1.5161 0.8808 0.8808 0.6827 0.6827 0.5642 0.5144 0.5144 0.3707 0.3707 0.1344 0.3194 0.2711 0.2526 0.2298 0.2085 0.1786 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93690207 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400137.32519231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81372810 PAW double counting = 62366.35736561 -60744.01543053 entropy T*S EENTRO = -0.02325857 eigenvalues EBANDS = -2342.17498014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45577447 eV energy without entropy = -411.43251590 energy(sigma->0) = -411.44802162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15163 total energy-change (2. order) :-0.1745350E+01 (-0.4303844E-01) number of electron 674.0000015 magnetization 6.5481569 augmentation part 199.7936080 magnetization 4.2509088 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.050286 electrons x Angstroem Tr[quadrupol] -14411.055823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -1.661299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56790E+00 rms(broyden)= 0.56789E+00 rms(prec ) = 0.58260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 13.6959 2.0648 2.0648 2.2099 1.5699 1.5699 0.9217 0.9217 0.6853 0.6853 0.5427 0.5427 0.5429 0.3784 0.3784 0.1344 0.3178 0.3014 0.2519 0.2519 0.2291 0.2086 0.1784 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99080845 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400136.46301952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01884149 PAW double counting = 62315.58227306 -60693.20734092 entropy T*S EENTRO = 0.00610036 eigenvalues EBANDS = -2340.10387849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20112426 eV energy without entropy = -413.20722462 energy(sigma->0) = -413.20315771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14834 total energy-change (2. order) :-0.1211447E+01 (-0.3042858E-01) number of electron 674.0000015 magnetization 6.0892343 augmentation part 199.8323841 magnetization 4.9605383 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.111391 electrons x Angstroem Tr[quadrupol] -14411.784065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -3.679994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36633E+00 rms(broyden)= 0.36633E+00 rms(prec ) = 0.38842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 13.7997 2.0712 2.0712 2.1854 1.5780 1.5780 0.9009 0.9009 0.6813 0.6813 0.5612 0.5330 0.5330 0.3674 0.3674 0.1344 0.3353 0.3186 0.2602 0.2602 0.2293 0.2293 0.2084 0.1787 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97182396 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400127.95797059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63430509 PAW double counting = 62268.07608263 -60645.74645069 entropy T*S EENTRO = 0.00975732 eigenvalues EBANDS = -2346.37521028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41257125 eV energy without entropy = -414.42232857 energy(sigma->0) = -414.41582369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.1669208E+00 (-0.1539282E-02) number of electron 674.0000015 magnetization 6.8903613 augmentation part 199.8587226 magnetization 5.8730912 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110351 electrons x Angstroem Tr[quadrupol] -14411.566078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction -3.645637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30290E+00 rms(broyden)= 0.30290E+00 rms(prec ) = 0.31502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 14.0716 2.1781 2.1781 2.0893 1.5853 1.5853 0.8538 0.8538 0.7701 0.7701 0.6383 0.6383 0.5243 0.5243 0.5063 0.1344 0.3628 0.3554 0.3167 0.2736 0.2521 0.2299 0.2083 0.2011 0.1785 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00618729 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400117.89776768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37615628 PAW double counting = 62283.70817432 -60661.61837395 entropy T*S EENTRO = 0.00871142 eigenvalues EBANDS = -2356.13767106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57949208 eV energy without entropy = -414.58820350 energy(sigma->0) = -414.58239588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.3051821E+00 (-0.2068181E-02) number of electron 674.0000015 magnetization 5.3419387 augmentation part 199.9080739 magnetization 4.2566440 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.067968 electrons x Angstroem Tr[quadrupol] -14411.178773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -2.245430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29855E+00 rms(broyden)= 0.29855E+00 rms(prec ) = 0.32428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 17.4485 2.1167 2.1167 2.1700 2.1700 1.4309 1.0944 1.0944 0.9302 0.9302 0.6740 0.6740 0.5497 0.5497 0.4481 0.4481 0.3607 0.1344 0.3210 0.2991 0.2557 0.2498 0.2297 0.2085 0.1886 0.1785 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40661559 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400103.04108854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98561424 PAW double counting = 62327.87210222 -60706.29176265 entropy T*S EENTRO = 0.00896792 eigenvalues EBANDS = -2371.80021431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88467422 eV energy without entropy = -414.89364214 energy(sigma->0) = -414.88766353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.6516104E+00 (-0.8533751E-02) number of electron 674.0000015 magnetization 3.8885917 augmentation part 200.0178800 magnetization 3.0601885 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.031168 electrons x Angstroem Tr[quadrupol] -14410.247615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.029683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21789E+00 rms(broyden)= 0.21788E+00 rms(prec ) = 0.23694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 19.0914 2.3811 2.3811 2.0084 2.0084 1.3757 1.1886 1.1886 0.9540 0.9540 0.6813 0.6813 0.5561 0.5561 0.4513 0.4513 0.4241 0.3638 0.1344 0.3160 0.2898 0.2296 0.2552 0.2482 0.2085 0.1886 0.1785 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62246924 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400059.45541436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97595138 PAW double counting = 62387.12502512 -60766.48437581 entropy T*S EENTRO = 0.00704127 eigenvalues EBANDS = -2415.30207279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53628466 eV energy without entropy = -415.54332593 energy(sigma->0) = -415.53863175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.2652364E+00 (-0.2740229E-02) number of electron 674.0000015 magnetization 3.1543692 augmentation part 200.0549862 magnetization 2.5847747 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015749 electrons x Angstroem Tr[quadrupol] -14409.806776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.943198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17012E+00 rms(broyden)= 0.17012E+00 rms(prec ) = 0.18574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 20.1133 2.4834 2.4834 1.9379 1.9379 1.4129 1.3664 1.3664 0.9262 0.9262 0.6932 0.6932 0.5711 0.5711 0.4975 0.4717 0.4717 0.3653 0.1344 0.3171 0.2970 0.2674 0.2523 0.2296 0.2398 0.2085 0.1886 0.1785 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70897526 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400037.14275692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54830846 PAW double counting = 62392.05643497 -60771.62890591 entropy T*S EENTRO = 0.00535946 eigenvalues EBANDS = -2437.32402769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80152107 eV energy without entropy = -415.80688053 energy(sigma->0) = -415.80330756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.2393229E+00 (-0.1462446E-02) number of electron 674.0000015 magnetization 2.7983007 augmentation part 200.0892376 magnetization 2.3695119 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.038144 electrons x Angstroem Tr[quadrupol] -14409.164258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.715404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16212E+00 rms(broyden)= 0.16212E+00 rms(prec ) = 0.18724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 20.6269 2.5685 2.5685 1.9006 1.9006 1.5032 1.4549 1.4549 0.9054 0.9054 0.7014 0.7014 0.5837 0.5837 0.5165 0.5165 0.4548 0.3846 0.1344 0.3424 0.3202 0.2930 0.2542 0.2490 0.2296 0.2085 0.1785 0.1882 0.1850 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36754222 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -400015.71543067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21242934 PAW double counting = 62398.38533187 -60778.09996450 entropy T*S EENTRO = 0.00369755 eigenvalues EBANDS = -2461.16954108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04084397 eV energy without entropy = -416.04454152 energy(sigma->0) = -416.04207649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.1051876E+00 (-0.1004554E-02) number of electron 674.0000015 magnetization 2.3602030 augmentation part 200.1152443 magnetization 2.0121594 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.092838 electrons x Angstroem Tr[quadrupol] -14408.621894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 5.837046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13550E+00 rms(broyden)= 0.13550E+00 rms(prec ) = 0.16595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 21.2018 2.7516 2.7516 1.8768 1.8768 1.8201 1.3909 1.3909 0.8508 0.8508 0.7943 0.7943 0.6808 0.6808 0.5501 0.5501 0.4448 0.4448 0.1344 0.3581 0.3301 0.3134 0.2829 0.2548 0.2297 0.2467 0.2085 0.1887 0.1785 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.48897459 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399993.58566915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02389322 PAW double counting = 62405.90482638 -60785.71854239 entropy T*S EENTRO = 0.00351657 eigenvalues EBANDS = -2487.23812207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14603156 eV energy without entropy = -416.14954813 energy(sigma->0) = -416.14720375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.1332241E+00 (-0.1293507E-02) number of electron 674.0000015 magnetization 1.6902986 augmentation part 200.1373910 magnetization 1.4277338 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.155310 electrons x Angstroem Tr[quadrupol] -14407.550234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000706 eV added-field ion interaction 6.984518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10919E+00 rms(broyden)= 0.10919E+00 rms(prec ) = 0.13179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 21.8315 2.9260 2.9260 2.2718 1.8808 1.8808 1.2701 1.2701 0.9763 0.9763 0.8741 0.8741 0.6850 0.6850 0.5539 0.5539 0.4524 0.4524 0.3751 0.3751 0.1344 0.3122 0.3054 0.2735 0.2551 0.2297 0.2454 0.2085 0.1886 0.1785 0.1723 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.63599323 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399964.62101199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79728533 PAW double counting = 62410.56431053 -60790.40655539 entropy T*S EENTRO = 0.00283451 eigenvalues EBANDS = -2517.22720318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27925565 eV energy without entropy = -416.28209016 energy(sigma->0) = -416.28020048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.1574487E+00 (-0.1488873E-02) number of electron 674.0000015 magnetization 1.2886405 augmentation part 200.1625814 magnetization 1.1436556 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.226052 electrons x Angstroem Tr[quadrupol] -14406.409774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction 11.514773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74316E-01 rms(broyden)= 0.74311E-01 rms(prec ) = 0.84007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 22.2356 3.0946 3.0946 2.5482 1.8906 1.8906 1.2220 1.2220 1.0896 1.0896 0.8899 0.8899 0.6865 0.6865 0.5587 0.5587 0.4660 0.4660 0.4532 0.1344 0.3656 0.3228 0.3228 0.2862 0.2297 0.2620 0.2536 0.2444 0.2085 0.1886 0.1785 0.1722 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16545946 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399928.69405908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53953369 PAW double counting = 62406.33074171 -60786.10676483 entropy T*S EENTRO = 0.00233117 eigenvalues EBANDS = -2557.64903779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43670436 eV energy without entropy = -416.43903553 energy(sigma->0) = -416.43748142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.1204363E+00 (-0.5883751E-03) number of electron 674.0000015 magnetization 1.1066891 augmentation part 200.1705024 magnetization 1.0269461 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.262647 electrons x Angstroem Tr[quadrupol] -14405.719605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002018 eV added-field ion interaction 12.595211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66389E-01 rms(broyden)= 0.66387E-01 rms(prec ) = 0.75209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 22.4279 3.2056 3.2056 2.6427 1.8963 1.8963 1.2124 1.2124 1.1790 1.1790 0.8725 0.8725 0.6898 0.6898 0.5655 0.5655 0.4946 0.4946 0.4444 0.3671 0.3671 0.1344 0.3177 0.3039 0.2803 0.2550 0.2460 0.2297 0.2085 0.2185 0.1886 0.1785 0.1722 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.24537391 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399909.49783038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38043220 PAW double counting = 62399.63966889 -60779.32151605 entropy T*S EENTRO = 0.00270093 eigenvalues EBANDS = -2577.98106144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55714064 eV energy without entropy = -416.55984156 energy(sigma->0) = -416.55804095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.5856719E-01 (-0.3579100E-03) number of electron 674.0000015 magnetization 0.9953480 augmentation part 200.1753799 magnetization 0.9360094 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.284939 electrons x Angstroem Tr[quadrupol] -14405.183728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002375 eV added-field ion interaction 12.814082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53755E-01 rms(broyden)= 0.53754E-01 rms(prec ) = 0.59335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 22.6395 3.3679 3.3679 2.6497 1.9026 1.9026 1.4821 1.2419 1.2419 1.2005 0.8597 0.8597 0.6958 0.6958 0.6547 0.6547 0.5518 0.5518 0.4430 0.4430 0.3675 0.1344 0.3385 0.3186 0.2912 0.2640 0.2541 0.2297 0.2457 0.2085 0.1886 0.1785 0.1659 0.1724 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.46388799 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399895.69491679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29398163 PAW double counting = 62400.13379611 -60779.78724583 entropy T*S EENTRO = 0.00259620 eigenvalues EBANDS = -2592.00289844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61570783 eV energy without entropy = -416.61830403 energy(sigma->0) = -416.61657323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.6329693E-01 (-0.5417455E-03) number of electron 674.0000015 magnetization 0.8843377 augmentation part 200.1766929 magnetization 0.8165775 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.309593 electrons x Angstroem Tr[quadrupol] -14404.478297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002804 eV added-field ion interaction 12.999086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47180E-01 rms(broyden)= 0.47179E-01 rms(prec ) = 0.50309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 22.8257 4.0096 2.8847 2.4337 2.4337 1.9059 1.9059 1.2848 1.2848 0.8823 0.8823 0.9185 0.9185 0.6933 0.6933 0.6958 0.5596 0.5596 0.4505 0.4505 0.3686 0.3686 0.1344 0.3145 0.3145 0.2842 0.2297 0.2587 0.2533 0.2446 0.2085 0.1886 0.1785 0.1722 0.1682 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.64846285 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399878.08688887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19405232 PAW double counting = 62409.32371861 -60789.00289648 entropy T*S EENTRO = 0.00256535 eigenvalues EBANDS = -2609.73310984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67900476 eV energy without entropy = -416.68157011 energy(sigma->0) = -416.67985988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.4170750E-01 (-0.6901154E-03) number of electron 674.0000015 magnetization 0.5357329 augmentation part 200.1800417 magnetization 0.4476507 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.327292 electrons x Angstroem Tr[quadrupol] -14403.730138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003134 eV added-field ion interaction 13.742232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39603E-01 rms(broyden)= 0.39602E-01 rms(prec ) = 0.42230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 23.0771 4.9198 2.8392 2.8392 2.4451 1.9069 1.9069 1.3073 1.3073 1.0271 1.0271 0.8772 0.8772 0.6951 0.6951 0.6965 0.5576 0.5576 0.5433 0.4417 0.4417 0.3660 0.1344 0.3456 0.3212 0.2987 0.2777 0.2297 0.2554 0.2495 0.2445 0.2085 0.1886 0.1785 0.1722 0.1681 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39127866 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399858.68727243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10829580 PAW double counting = 62421.50759799 -60801.25556595 entropy T*S EENTRO = 0.00235252 eigenvalues EBANDS = -2629.76249015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72071226 eV energy without entropy = -416.72306478 energy(sigma->0) = -416.72149643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.7616216E-01 (-0.5347460E-03) number of electron 674.0000015 magnetization 0.1643611 augmentation part 200.1841526 magnetization 0.1149161 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.323929 electrons x Angstroem Tr[quadrupol] -14403.307162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003070 eV added-field ion interaction 13.601010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31047E-01 rms(broyden)= 0.31047E-01 rms(prec ) = 0.35066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 23.2993 6.2613 3.0117 3.0117 2.3710 1.9064 1.9064 1.2899 1.2899 1.1932 1.1932 0.8659 0.8659 0.6956 0.6956 0.7228 0.6714 0.5586 0.5586 0.4551 0.4380 0.4380 0.3685 0.1344 0.3373 0.3193 0.2930 0.2742 0.2297 0.2544 0.2494 0.2436 0.2085 0.1886 0.1785 0.1722 0.1679 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.25012166 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399847.60439406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00542445 PAW double counting = 62420.11894940 -60799.87524224 entropy T*S EENTRO = 0.00240118 eigenvalues EBANDS = -2640.66922611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79687442 eV energy without entropy = -416.79927560 energy(sigma->0) = -416.79767481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.7883067E-01 (-0.5286093E-03) number of electron 674.0000015 magnetization -0.0081889 augmentation part 200.1857576 magnetization -0.0003851 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.314958 electrons x Angstroem Tr[quadrupol] -14403.045733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002902 eV added-field ion interaction 13.224367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24638E-01 rms(broyden)= 0.24638E-01 rms(prec ) = 0.26871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 23.4545 7.6672 3.0420 3.0420 2.3777 1.9061 1.9061 1.6460 1.3078 1.3078 1.0062 0.8760 0.8760 0.7798 0.7798 0.6943 0.6943 0.5570 0.5570 0.5089 0.4493 0.4493 0.1344 0.3717 0.3612 0.3327 0.3141 0.2930 0.2727 0.2085 0.2297 0.2551 0.2476 0.2433 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.87364571 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399840.72940517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91451057 PAW double counting = 62415.74131241 -60795.49018209 entropy T*S EENTRO = 0.00274065 eigenvalues EBANDS = -2647.16341846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87570508 eV energy without entropy = -416.87844574 energy(sigma->0) = -416.87661863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.5752978E-01 (-0.3282298E-03) number of electron 674.0000015 magnetization -0.0441793 augmentation part 200.1836507 magnetization -0.0071971 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.306342 electrons x Angstroem Tr[quadrupol] -14402.890081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002745 eV added-field ion interaction 12.862587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24024E-01 rms(broyden)= 0.24024E-01 rms(prec ) = 0.28050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 23.4551 8.5085 3.0993 3.0993 2.3436 1.9064 1.9064 1.7526 1.3252 1.3252 1.0146 0.8800 0.8800 0.8306 0.8306 0.6933 0.6933 0.5505 0.5505 0.5371 0.5371 0.4383 0.4383 0.1344 0.3681 0.3457 0.3159 0.3159 0.2894 0.2705 0.2085 0.2297 0.2548 0.2472 0.2435 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51202265 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399836.94578690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85509869 PAW double counting = 62416.58320245 -60796.34564316 entropy T*S EENTRO = 0.00256453 eigenvalues EBANDS = -2650.56978442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93323486 eV energy without entropy = -416.93579939 energy(sigma->0) = -416.93408970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.4621854E-01 (-0.1575190E-03) number of electron 674.0000015 magnetization -0.0468656 augmentation part 200.1807755 magnetization -0.0042840 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.294618 electrons x Angstroem Tr[quadrupol] -14402.874013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002539 eV added-field ion interaction 12.370340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20796E-01 rms(broyden)= 0.20796E-01 rms(prec ) = 0.25589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 23.4085 9.7871 3.2458 3.2458 2.1548 2.1548 1.9069 1.9069 1.3140 1.3140 1.2461 0.9342 0.9342 0.8765 0.8765 0.6939 0.6939 0.6202 0.6202 0.5548 0.5548 0.4456 0.4456 0.3714 0.3714 0.1344 0.3346 0.3184 0.2941 0.2764 0.2085 0.2297 0.2622 0.2548 0.2476 0.2429 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01998128 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399836.93355599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81346781 PAW double counting = 62417.05099997 -60796.81946004 entropy T*S EENTRO = 0.00251415 eigenvalues EBANDS = -2650.08849188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97945340 eV energy without entropy = -416.98196755 energy(sigma->0) = -416.98029145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.6396626E-01 (-0.2467691E-03) number of electron 674.0000015 magnetization -0.0548751 augmentation part 200.1770598 magnetization -0.0175601 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.269513 electrons x Angstroem Tr[quadrupol] -14402.962625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002125 eV added-field ion interaction 11.316220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15482E-01 rms(broyden)= 0.15481E-01 rms(prec ) = 0.19685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 23.4262 10.3854 3.2953 3.2953 2.3418 2.3418 1.9070 1.9070 1.3197 1.3197 1.3384 0.9521 0.9521 0.8775 0.8775 0.6936 0.6936 0.6356 0.6356 0.5545 0.5545 0.4845 0.4384 0.4384 0.1344 0.3672 0.3585 0.3323 0.3148 0.2945 0.2750 0.2085 0.2297 0.2563 0.2542 0.2428 0.2472 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.96627584 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399840.15227826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76634022 PAW double counting = 62414.07114380 -60793.82373040 entropy T*S EENTRO = 0.00255928 eigenvalues EBANDS = -2645.84882144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04341966 eV energy without entropy = -417.04597895 energy(sigma->0) = -417.04427276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.3216159E-01 (-0.7180417E-04) number of electron 674.0000015 magnetization -0.0375267 augmentation part 200.1749336 magnetization -0.0045001 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.263186 electrons x Angstroem Tr[quadrupol] -14403.412323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002026 eV added-field ion interaction 18.903091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88017E-02 rms(broyden)= 0.88010E-02 rms(prec ) = 0.92943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5641 23.3791 10.5617 3.3021 3.3021 2.5675 2.5675 1.9071 1.9071 1.3449 1.3449 1.3440 0.9743 0.9743 0.8792 0.8792 0.6936 0.6936 0.6934 0.6934 0.5559 0.5559 0.5407 0.4397 0.4397 0.1344 0.3718 0.3718 0.3483 0.3110 0.3110 0.2905 0.2732 0.2085 0.2297 0.2545 0.2507 0.2427 0.2467 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.55324518 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399842.58308093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74472708 PAW double counting = 62412.04801040 -60791.78557565 entropy T*S EENTRO = 0.00255815 eigenvalues EBANDS = -2651.03055677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07558125 eV energy without entropy = -417.07813940 energy(sigma->0) = -417.07643397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.2153079E-01 (-0.2970696E-04) number of electron 674.0000015 magnetization -0.0224483 augmentation part 200.1745356 magnetization 0.0028210 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.250747 electrons x Angstroem Tr[quadrupol] -14403.260727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001839 eV added-field ion interaction 14.268999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11978E-01 rms(broyden)= 0.11977E-01 rms(prec ) = 0.16194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 23.2875 11.2594 3.3713 3.3713 2.6722 2.6722 1.9071 1.9071 1.3537 1.3537 1.3933 1.0463 1.0463 0.8815 0.8815 0.8045 0.8045 0.6941 0.6941 0.5577 0.5577 0.5536 0.5536 0.4373 0.4373 0.3721 0.3721 0.1344 0.3363 0.3183 0.3002 0.2879 0.2724 0.2085 0.2297 0.2540 0.2503 0.2452 0.2427 0.1886 0.1785 0.1722 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.91934042 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399843.98406384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72947517 PAW double counting = 62411.75959827 -60791.49206223 entropy T*S EENTRO = 0.00253037 eigenvalues EBANDS = -2645.00702150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09711204 eV energy without entropy = -417.09964241 energy(sigma->0) = -417.09795550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.2217303E-01 (-0.3269520E-04) number of electron 674.0000015 magnetization -0.0058567 augmentation part 200.1732522 magnetization 0.0104068 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.238190 electrons x Angstroem Tr[quadrupol] -14403.269263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001660 eV added-field ion interaction 12.133077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93845E-02 rms(broyden)= 0.93842E-02 rms(prec ) = 0.12683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5988 23.1585 11.6397 2.9349 2.9349 1.7942 1.7942 2.3650 1.5390 1.5390 1.3534 1.3534 0.9145 0.9145 0.7538 0.7538 0.6927 0.6927 0.5464 0.5464 0.5363 0.1024 0.3986 0.3841 0.3811 0.3524 0.1651 0.1678 0.1720 0.1784 0.1880 0.2142 0.3285 0.3193 0.2970 0.2803 0.2711 0.2533 0.2500 0.2467 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78359852 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399846.53378413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71604812 PAW double counting = 62411.11551355 -60790.83931332 entropy T*S EENTRO = 0.00251497 eigenvalues EBANDS = -2640.33895407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11928507 eV energy without entropy = -417.12180004 energy(sigma->0) = -417.12012339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9861 total energy-change (2. order) :-0.1461292E-01 (-0.1549284E-04) number of electron 674.0000015 magnetization -0.0166803 augmentation part 200.1732537 magnetization -0.0075708 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.233901 electrons x Angstroem Tr[quadrupol] -14403.524201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction 16.101848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43716E-02 rms(broyden)= 0.43711E-02 rms(prec ) = 0.50109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5963 23.1873 11.8457 3.4534 2.7841 1.7966 1.7966 2.0899 1.8281 1.8281 1.4104 1.4104 0.8701 0.8701 0.7583 0.7583 0.7118 0.7118 0.6348 0.5454 0.5454 0.5257 0.0983 0.3919 0.3789 0.1678 0.1650 0.1720 0.1784 0.1882 0.3540 0.2142 0.3308 0.3192 0.2918 0.2918 0.2816 0.2708 0.2532 0.2495 0.2471 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.75242850 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399847.78948316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70529703 PAW double counting = 62410.87523363 -60790.59303060 entropy T*S EENTRO = 0.00255140 eigenvalues EBANDS = -2643.06198608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13389798 eV energy without entropy = -417.13644938 energy(sigma->0) = -417.13474845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8744 total energy-change (2. order) :-0.5572679E-02 (-0.7264657E-05) number of electron 674.0000015 magnetization -0.0158131 augmentation part 200.1734681 magnetization -0.0066039 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.229925 electrons x Angstroem Tr[quadrupol] -14403.590287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001547 eV added-field ion interaction 16.514169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29653E-02 rms(broyden)= 0.29651E-02 rms(prec ) = 0.31661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 23.1622 11.9652 3.8396 2.6748 1.8001 1.8001 2.1354 2.1354 1.7209 1.4284 1.4284 0.7530 0.7530 0.8736 0.8736 0.7209 0.7209 0.6970 0.5637 0.5637 0.5100 0.5100 0.0975 0.3895 0.3782 0.3665 0.1678 0.1650 0.1720 0.1784 0.1881 0.2142 0.3335 0.3170 0.3170 0.2939 0.2756 0.2676 0.2533 0.2490 0.2458 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.16480332 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399848.69813186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70050824 PAW double counting = 62410.81847701 -60790.53547134 entropy T*S EENTRO = 0.00255738 eigenvalues EBANDS = -2642.56730471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13947066 eV energy without entropy = -417.14202804 energy(sigma->0) = -417.14032312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7701 total energy-change (2. order) :-0.1478846E-02 (-0.2781233E-05) number of electron 674.0000015 magnetization -0.0084529 augmentation part 200.1736203 magnetization -0.0001038 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.228053 electrons x Angstroem Tr[quadrupol] -14403.361223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001522 eV added-field ion interaction 11.616711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22417E-02 rms(broyden)= 0.22415E-02 rms(prec ) = 0.24092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5938 23.1260 12.1797 4.3621 1.7947 1.7947 2.4804 2.3792 2.3792 1.6431 1.4800 1.4800 1.1546 0.7684 0.7684 0.7700 0.7700 0.7436 0.7436 0.6477 0.5529 0.5529 0.5454 0.0980 0.1650 0.1678 0.1720 0.1784 0.1881 0.3893 0.3798 0.3605 0.3491 0.3228 0.3228 0.2141 0.2973 0.2818 0.2733 0.2640 0.2533 0.2423 0.2470 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.26737039 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399849.18567728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70010852 PAW double counting = 62411.00244364 -60790.72021150 entropy T*S EENTRO = 0.00255057 eigenvalues EBANDS = -2637.18262515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14094951 eV energy without entropy = -417.14350008 energy(sigma->0) = -417.14179970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7538 total energy-change (2. order) :-0.1030796E-02 (-0.3012142E-05) number of electron 674.0000015 magnetization -0.0083185 augmentation part 200.1733715 magnetization -0.0025574 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.227043 electrons x Angstroem Tr[quadrupol] -14403.308173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001508 eV added-field ion interaction 10.210433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17797E-02 rms(broyden)= 0.17794E-02 rms(prec ) = 0.20827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5825 23.1497 12.2111 4.5169 2.5071 2.4408 2.4408 1.7979 1.7979 1.6506 1.4954 1.4954 1.2043 0.8075 0.8075 0.7949 0.7949 0.8106 0.6974 0.6974 0.5798 0.5449 0.5449 0.5028 0.0969 0.3867 0.3790 0.3529 0.1650 0.1678 0.1720 0.1784 0.1882 0.2143 0.3244 0.3224 0.2957 0.2957 0.2812 0.2729 0.2423 0.2567 0.2526 0.2463 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86110552 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399849.79804719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70099966 PAW double counting = 62411.38710713 -60791.10606807 entropy T*S EENTRO = 0.00256199 eigenvalues EBANDS = -2635.16473064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14198030 eV energy without entropy = -417.14454230 energy(sigma->0) = -417.14283430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6595 total energy-change (2. order) :-0.2482349E-03 (-0.8063563E-06) number of electron 674.0000015 magnetization -0.0092966 augmentation part 200.1731016 magnetization -0.0042164 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.226835 electrons x Angstroem Tr[quadrupol] -14403.279748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 9.524287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14273E-02 rms(broyden)= 0.14271E-02 rms(prec ) = 0.18248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 17.5788 11.3853 3.8162 1.9165 1.9165 2.4688 2.1496 2.1496 1.2349 1.2349 1.2156 0.9550 0.9550 0.8220 0.8220 0.6328 0.5896 0.5896 0.5554 0.0875 0.4760 0.3899 0.3805 0.1650 0.1677 0.1715 0.1783 0.1886 0.3426 0.3426 0.3306 0.2989 0.2810 0.2810 0.2343 0.2684 0.2556 0.2449 0.2481 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.17496276 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.07788334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70140872 PAW double counting = 62411.51909381 -60791.23855272 entropy T*S EENTRO = 0.00255764 eigenvalues EBANDS = -2634.19890670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14222854 eV energy without entropy = -417.14478618 energy(sigma->0) = -417.14308108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6572 total energy-change (2. order) :-0.2400960E-03 (-0.7383260E-06) number of electron 674.0000015 magnetization -0.0061313 augmentation part 200.1728273 magnetization -0.0015428 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225747 electrons x Angstroem Tr[quadrupol] -14403.594772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001491 eV added-field ion interaction 15.540540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95430E-03 rms(broyden)= 0.95395E-03 rms(prec ) = 0.10474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 17.7901 12.0040 3.9442 1.9056 1.9056 2.4819 2.1342 2.1342 1.2712 1.2712 1.2844 1.0084 0.8213 0.8213 0.7976 0.7976 0.6064 0.6064 0.5918 0.0832 0.4650 0.4650 0.3870 0.3744 0.1677 0.1650 0.1715 0.1783 0.1885 0.3428 0.3329 0.3265 0.2951 0.2330 0.2817 0.2777 0.2679 0.2566 0.2449 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.19122965 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.34785570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70173972 PAW double counting = 62411.52983956 -60791.24956810 entropy T*S EENTRO = 0.00254766 eigenvalues EBANDS = -2639.94549273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14246863 eV energy without entropy = -417.14501630 energy(sigma->0) = -417.14331786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4572 total energy-change (2. order) :-0.2914308E-03 (-0.3025706E-06) number of electron 674.0000015 magnetization -0.0036529 augmentation part 200.1728588 magnetization -0.0000956 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.226055 electrons x Angstroem Tr[quadrupol] -14403.455583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction 12.863860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70166E-03 rms(broyden)= 0.70130E-03 rms(prec ) = 0.78189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 17.8407 11.9657 4.2777 1.9088 1.9088 2.3974 2.3974 2.2540 1.5431 1.5431 1.2662 1.0868 0.8049 0.8049 0.8254 0.8254 0.0821 0.6067 0.6067 0.6332 0.5926 0.4602 0.1677 0.1716 0.1650 0.1784 0.1884 0.3828 0.3828 0.3466 0.3466 0.3361 0.3151 0.2316 0.2947 0.2817 0.2774 0.2670 0.2582 0.2446 0.2472 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51454564 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.39093535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70171175 PAW double counting = 62411.45696675 -60791.17655140 entropy T*S EENTRO = 0.00255500 eigenvalues EBANDS = -2637.22614377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14276006 eV energy without entropy = -417.14531507 energy(sigma->0) = -417.14361173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5745 total energy-change (2. order) :-0.3264932E-03 (-0.5736734E-06) number of electron 674.0000015 magnetization -0.0008485 augmentation part 200.1728477 magnetization 0.0014946 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.226502 electrons x Angstroem Tr[quadrupol] -14403.417992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001501 eV added-field ion interaction 12.213499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71856E-03 rms(broyden)= 0.71821E-03 rms(prec ) = 0.93472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 17.9952 12.0246 4.2475 2.6708 2.6708 1.9042 1.9042 2.1359 1.5976 1.5976 1.2968 1.1896 0.8201 0.8201 0.8511 0.8511 0.6912 0.6052 0.6052 0.5953 0.0767 0.4832 0.4832 0.3843 0.3843 0.1677 0.1650 0.1716 0.1784 0.1883 0.3504 0.3315 0.3315 0.3159 0.2288 0.2947 0.2808 0.2774 0.2664 0.2571 0.2445 0.2472 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.86417937 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.47188316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70178647 PAW double counting = 62411.38009868 -60791.09967312 entropy T*S EENTRO = 0.00255249 eigenvalues EBANDS = -2636.49523859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14308656 eV energy without entropy = -417.14563904 energy(sigma->0) = -417.14393739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4705 total energy-change (2. order) :-0.2496196E-03 (-0.2357431E-06) number of electron 674.0000015 magnetization -0.0010119 augmentation part 200.1728458 magnetization 0.0004395 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.226819 electrons x Angstroem Tr[quadrupol] -14403.445822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 12.907328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38284E-03 rms(broyden)= 0.38219E-03 rms(prec ) = 0.46747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 18.0354 12.0635 4.1419 2.9787 2.5822 1.9074 1.9074 2.1251 1.9528 1.4591 1.4591 1.2105 0.8141 0.8141 0.8093 0.8093 0.8295 0.0774 0.6042 0.6042 0.5936 0.5672 0.4826 0.4023 0.1677 0.1650 0.1716 0.1784 0.1884 0.3810 0.3715 0.3458 0.3372 0.3186 0.3186 0.2279 0.2942 0.2775 0.2744 0.2667 0.2556 0.2444 0.2474 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.55800414 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.41062134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70159125 PAW double counting = 62411.40652614 -60791.12639371 entropy T*S EENTRO = 0.00254875 eigenvalues EBANDS = -2637.25008271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14333618 eV energy without entropy = -417.14588493 energy(sigma->0) = -417.14418576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1920432E-03 (-0.7270831E-07) number of electron 674.0000015 magnetization -0.0037264 augmentation part 200.1728393 magnetization -0.0023623 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.226809 electrons x Angstroem Tr[quadrupol] -14403.510505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 14.260201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28918E-03 rms(broyden)= 0.28832E-03 rms(prec ) = 0.32637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 12.0713 8.6879 3.9231 2.4732 2.4732 2.1600 1.3570 1.3570 1.4367 1.4367 1.2278 1.0817 0.9025 0.7867 0.7867 0.7521 0.6015 0.6015 0.6019 0.0650 0.5368 0.4823 0.3889 0.1650 0.1725 0.1679 0.1835 0.1865 0.3527 0.3443 0.3318 0.3026 0.2936 0.2799 0.2733 0.2700 0.2405 0.2457 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.91087683 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.36856862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70133786 PAW double counting = 62411.41283007 -60791.13292570 entropy T*S EENTRO = 0.00254864 eigenvalues EBANDS = -2638.64471860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14352822 eV energy without entropy = -417.14607686 energy(sigma->0) = -417.14437777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3529 total energy-change (2. order) :-0.1477769E-03 (-0.6573077E-07) number of electron 674.0000015 magnetization -0.0051219 augmentation part 200.1728469 magnetization -0.0033590 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.226610 electrons x Angstroem Tr[quadrupol] -14403.578248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 15.599935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39733E-03 rms(broyden)= 0.39671E-03 rms(prec ) = 0.45900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 12.0426 8.9879 4.7374 2.4530 2.4530 2.1154 1.3829 1.3829 1.4582 1.4582 1.2292 1.0821 1.0216 0.7884 0.7884 0.8032 0.6013 0.6013 0.6305 0.5978 0.0662 0.4659 0.4478 0.3827 0.1862 0.1843 0.1650 0.1726 0.1678 0.3524 0.3347 0.3267 0.2951 0.2304 0.2832 0.2737 0.2692 0.2548 0.2481 0.2446 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25061412 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.41597298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70121230 PAW double counting = 62411.38087652 -60791.10112516 entropy T*S EENTRO = 0.00254656 eigenvalues EBANDS = -2639.93691867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14367600 eV energy without entropy = -417.14622256 energy(sigma->0) = -417.14452485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3141 total energy-change (2. order) :-0.1009028E-03 (-0.3957773E-07) number of electron 674.0000015 magnetization -0.0041562 augmentation part 200.1728453 magnetization -0.0022669 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.226599 electrons x Angstroem Tr[quadrupol] -14403.645039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 16.951346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34772E-03 rms(broyden)= 0.34702E-03 rms(prec ) = 0.40050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 12.1138 9.1333 5.1075 2.4446 2.4446 2.1020 1.4023 1.4023 1.5019 1.5019 1.3771 1.2285 1.0440 0.7905 0.7905 0.8043 0.0663 0.6476 0.5922 0.5922 0.5976 0.5029 0.5029 0.4001 0.1847 0.1847 0.1649 0.1725 0.1678 0.3670 0.3524 0.3337 0.3227 0.2232 0.2941 0.2850 0.2748 0.2689 0.2530 0.2484 0.2442 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.60202502 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.42419763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70115220 PAW double counting = 62411.34825354 -60791.06832698 entropy T*S EENTRO = 0.00254999 eigenvalues EBANDS = -2641.28032435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14377690 eV energy without entropy = -417.14632689 energy(sigma->0) = -417.14462690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) :-0.7132513E-04 (-0.2747057E-07) number of electron 674.0000015 magnetization -0.0026500 augmentation part 200.1728232 magnetization -0.0010914 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.226564 electrons x Angstroem Tr[quadrupol] -14403.712636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 18.300665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24578E-03 rms(broyden)= 0.24479E-03 rms(prec ) = 0.26016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 12.1529 9.2515 5.4575 2.4578 2.4578 2.0855 1.4306 1.4306 1.7940 1.4599 1.4599 1.2570 1.0422 0.7839 0.7839 0.8313 0.7568 0.5992 0.5992 0.6185 0.5767 0.0653 0.4857 0.4056 0.4056 0.1649 0.1679 0.1732 0.1850 0.1850 0.1843 0.3616 0.3524 0.3338 0.3148 0.2948 0.2782 0.2687 0.2635 0.2490 0.2490 0.2432 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95134468 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.45116569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70120747 PAW double counting = 62411.37910826 -60791.09924967 entropy T*S EENTRO = 0.00254694 eigenvalues EBANDS = -2642.60273152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14384823 eV energy without entropy = -417.14639517 energy(sigma->0) = -417.14469721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.6018565E-04 (-0.3030320E-07) number of electron 674.0000015 magnetization -0.0015991 augmentation part 200.1727985 magnetization -0.0005074 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.226545 electrons x Angstroem Tr[quadrupol] -14403.746103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001501 eV added-field ion interaction 18.975098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16885E-03 rms(broyden)= 0.16740E-03 rms(prec ) = 0.18589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 12.3515 9.1504 5.7815 2.5264 2.3564 2.3564 2.1701 1.4526 1.4526 1.3289 1.3289 1.2898 1.0240 1.0240 0.7751 0.7751 0.8324 0.6023 0.6023 0.5974 0.5974 0.5896 0.0609 0.4682 0.4044 0.3839 0.3538 0.1649 0.1679 0.1734 0.1835 0.1835 0.1841 0.3362 0.3282 0.3092 0.2948 0.2775 0.2432 0.2490 0.2490 0.2462 0.2632 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62577750 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.48518632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70132570 PAW double counting = 62411.37998533 -60791.09998357 entropy T*S EENTRO = 0.00254946 eigenvalues EBANDS = -2643.24346782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14390841 eV energy without entropy = -417.14645787 energy(sigma->0) = -417.14475823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3032 total energy-change (2. order) :-0.7395191E-04 (-0.4010432E-07) number of electron 674.0000015 magnetization 0.0001398 augmentation part 200.1727887 magnetization 0.0008746 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.226614 electrons x Angstroem Tr[quadrupol] -14403.744225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 18.980901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17375E-03 rms(broyden)= 0.17235E-03 rms(prec ) = 0.22099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 11.5161 7.0438 6.2742 2.8094 2.3863 2.0089 2.0089 1.3359 1.3359 1.2725 0.7247 0.7247 0.9520 0.8540 0.7497 0.7497 0.6268 0.6268 0.5638 0.5638 0.0638 0.4495 0.3967 0.1763 0.1724 0.1678 0.1649 0.3541 0.3541 0.3357 0.3231 0.3008 0.2917 0.2289 0.2727 0.2727 0.2560 0.2419 0.2506 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.63157915 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.49096592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70131478 PAW double counting = 62411.38075788 -60791.10082173 entropy T*S EENTRO = 0.00254797 eigenvalues EBANDS = -2643.24348580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14398236 eV energy without entropy = -417.14653034 energy(sigma->0) = -417.14483169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3349 total energy-change (2. order) :-0.4488219E-04 (-0.5148393E-07) number of electron 674.0000015 magnetization -0.0005634 augmentation part 200.1727706 magnetization -0.0003757 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.226897 electrons x Angstroem Tr[quadrupol] -14403.365278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction 11.557833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23286E-03 rms(broyden)= 0.23181E-03 rms(prec ) = 0.33750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 11.6230 6.9235 6.9235 3.2031 2.4425 2.0214 2.0214 1.3550 1.3550 1.3139 1.0817 0.7176 0.7176 0.8618 0.7820 0.7820 0.6896 0.6896 0.0631 0.6217 0.5520 0.5520 0.4201 0.3991 0.1649 0.1678 0.1758 0.1725 0.3578 0.3400 0.3400 0.3229 0.3004 0.2280 0.2876 0.2709 0.2709 0.2582 0.2506 0.2419 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.20850756 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.49530963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70136370 PAW double counting = 62411.37467782 -60791.09465788 entropy T*S EENTRO = 0.00254890 eigenvalues EBANDS = -2635.81624900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14402725 eV energy without entropy = -417.14657614 energy(sigma->0) = -417.14487688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.2647940E-04 (-0.2063014E-07) number of electron 674.0000015 magnetization -0.0010650 augmentation part 200.1727672 magnetization -0.0007763 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.226799 electrons x Angstroem Tr[quadrupol] -14403.192803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 8.169390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77793E-04 rms(broyden)= 0.74572E-04 rms(prec ) = 0.94386E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 11.6886 7.2588 7.2588 3.3861 2.4478 2.0366 2.0366 1.3847 1.3847 1.2706 1.2706 0.7056 0.7056 0.8730 0.8730 0.7646 0.7646 0.0362 0.7020 0.6436 0.5543 0.5398 0.5398 0.4122 0.3927 0.1649 0.1678 0.1760 0.1718 0.3538 0.3432 0.3369 0.3222 0.3006 0.2284 0.2888 0.2707 0.2707 0.2587 0.2418 0.2491 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82006648 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.48273920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70128203 PAW double counting = 62411.36130078 -60791.08129226 entropy T*S EENTRO = 0.00254818 eigenvalues EBANDS = -2632.44031103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14405372 eV energy without entropy = -417.14660191 energy(sigma->0) = -417.14490312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2738 total energy-change (2. order) :-0.1872519E-04 (-0.2396129E-07) number of electron 674.0000015 magnetization -0.0011561 augmentation part 200.1727655 magnetization -0.0008235 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.226585 electrons x Angstroem Tr[quadrupol] -14403.158261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 7.485639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23938E-03 rms(broyden)= 0.23836E-03 rms(prec ) = 0.34502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 11.7002 7.4927 7.4927 3.3857 2.5753 2.2020 2.1604 1.6631 1.3250 1.3250 1.2486 0.7120 0.7120 0.9203 0.9203 0.7885 0.7885 0.0222 0.7049 0.7049 0.6207 0.5438 0.5438 0.4247 0.3867 0.3867 0.1649 0.1676 0.1738 0.1712 0.3438 0.3374 0.3374 0.3191 0.2285 0.2975 0.2887 0.2706 0.2706 0.2585 0.2488 0.2458 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13631821 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.49021054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70125655 PAW double counting = 62411.35139655 -60791.07143505 entropy T*S EENTRO = 0.00254820 eigenvalues EBANDS = -2631.74903767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14407245 eV energy without entropy = -417.14662065 energy(sigma->0) = -417.14492185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.5150032E-05 (-0.7897667E-08) number of electron 674.0000015 magnetization -0.0011561 augmentation part 200.1727655 magnetization -0.0008235 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.226468 electrons x Angstroem Tr[quadrupol] -14403.124512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction 6.806077 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45675738 Ewald energy TEWEN = 350026.02445799 -Hartree energ DENC = -399850.50820844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70129312 PAW double counting = 62411.34676644 -60791.06680576 entropy T*S EENTRO = 0.00254821 eigenvalues EBANDS = -2631.05151985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14407760 eV energy without entropy = -417.14662581 energy(sigma->0) = -417.14492700 -------------------------------------------------------------------------------------------------------- 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 -74.0137 2 -74.0124 3 -74.0145 4 -74.0106 5 -74.0091 6 -73.9931 7 -74.0111 8 -74.0088 9 -73.9943 10 -74.0095 11 -74.0114 12 -74.0104 13 -73.9938 14 -74.0084 15 -74.0088 16 -73.9937 17 -74.5162 18 -74.5087 19 -74.5162 20 -74.4995 21 -74.5145 22 -74.5004 23 -74.5101 24 -74.4799 25 -74.5153 26 -74.5178 27 -74.5017 28 -74.4870 29 -74.5303 30 -74.5251 31 -74.4828 32 -74.5261 33 -74.4803 34 -74.4718 35 -74.4931 36 -74.4840 37 -74.4818 38 -74.4871 39 -74.4877 40 -74.4816 41 -74.4820 42 -74.4912 43 -74.4883 44 -74.4872 45 -74.4857 46 -74.4912 47 -74.4878 48 -74.4794 49 -74.0268 50 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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) -37.67521 E6 (eV) : -19.9059 E8 (eV) : -17.7693 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385608.53737384828.32111************ -212.87450 357.04812 160.20460 Hartree395744.26751395142.39388************ -79.48005 231.59040 189.45224 E(xc) -2991.86923 -2992.63076 -3011.19469 -0.52539 0.46248 -0.17704 Local ************************799271.69277 263.35546 -580.11574 -360.99507 n-local 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-.234E+01 0.602E-04 0.910E-04 0.198E-02 ----------------------------------------------------------------------------------------------- -.141E+02 0.471E+00 0.389E+02 -.426E-12 0.455E-12 0.198E-10 0.141E+02 -.471E+00 -.384E+02 0.550E-03 0.293E-03 -.464E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08693 6.40111 29.05086 -0.007394 0.007079 -0.216947 9.70110 8.80143 29.05085 -0.001723 -0.003347 -0.219128 8.31528 6.40111 29.05088 0.004679 0.006921 -0.214598 6.92938 8.80148 29.05064 -0.002051 0.003910 -0.249266 12.47275 4.00065 29.05087 -0.012571 -0.003942 -0.212236 11.08679 1.60023 29.05062 -0.025593 -0.008304 -0.251699 9.70110 4.00068 29.05065 -0.002706 -0.001512 -0.247521 2.77172 1.60028 29.05086 -0.010932 -0.001870 -0.214517 15.24455 8.80164 29.05068 -0.002874 0.025834 -0.243597 13.85867 6.40120 29.05087 -0.005467 0.018136 -0.213212 12.47284 8.80148 29.05066 -0.000041 0.004955 -0.245503 5.54354 6.40118 29.05089 0.001496 0.015327 -0.211060 8.31540 1.60024 29.05063 0.019649 -0.008455 -0.249535 6.92948 4.00067 29.05089 0.011883 -0.001081 -0.212189 5.54360 1.60024 29.05087 0.009941 -0.007432 -0.212787 4.15765 4.00070 29.05073 -0.002682 0.002396 -0.233256 12.47272 7.20097 2.26450 -0.007746 -0.027925 0.196477 11.08703 4.80086 2.26445 0.015412 0.010044 0.189454 9.70108 7.20109 2.26484 0.002618 -0.010311 0.245656 2.77212 4.80043 2.26541 0.052501 -0.048902 0.326054 11.08678 9.60149 2.26446 -0.019723 -0.007950 0.191026 4.15745 2.40078 2.26527 -0.022878 0.052651 0.305379 2.77190 0.00000 2.26438 0.021459 -0.000408 0.178579 1.38653 2.40071 2.26493 0.092726 0.044268 0.258695 8.31526 4.80091 2.26438 0.008258 0.016819 0.177857 6.92946 7.20113 2.26442 0.017510 -0.003904 0.183806 5.54304 4.80051 2.26510 -0.059953 -0.036923 0.280099 4.15759 7.20058 2.26468 -0.002278 -0.082685 0.220281 9.70122 2.40015 2.26442 0.022965 -0.033460 0.185052 8.31534 0.00011 2.26443 0.019201 0.013101 0.186333 6.92886 2.40056 2.26463 -0.067694 0.023410 0.214142 11.08688 0.00013 2.26434 -0.003484 0.016807 0.172763 5.53375 3.19804 4.53551 -0.002015 0.005588 0.004744 4.15978 5.58853 4.54134 0.001616 -0.005004 0.013600 2.78480 3.20185 4.54980 0.002980 0.002792 0.008076 12.47332 5.59680 4.52320 0.004557 -0.004886 0.025105 6.93548 0.79631 4.51656 -0.000979 0.006217 0.028460 11.09129 7.99602 4.52087 0.006178 0.006785 0.018741 4.15895 0.79087 4.52069 0.001100 0.010932 0.027754 13.86387 7.99712 4.51565 0.001847 0.000041 0.029028 9.70262 5.59323 4.52432 0.001493 -0.008925 0.017280 8.32188 3.18914 4.51033 -0.004205 -0.001937 0.027814 6.93399 5.60023 4.51700 -0.006659 -0.008919 0.025182 11.09191 3.19307 4.51634 -0.000775 -0.002849 0.030794 8.31581 7.99583 4.52226 -0.007614 0.006439 0.019600 1.38582 0.79726 4.51584 -0.001466 0.005182 0.025324 5.54200 8.00000 4.51336 -0.003632 -0.000703 0.031005 9.70362 0.79448 4.52711 0.002048 0.005661 0.019927 6.95743 3.98592 6.78108 -0.009871 0.015693 0.047456 5.55661 1.56498 6.81338 -0.008497 0.017720 0.003352 4.15945 3.98153 6.88539 0.008130 -0.004422 -0.143790 8.32292 1.58477 6.83380 0.001581 0.004773 -0.009856 5.55913 6.40893 6.81139 -0.004951 -0.027020 0.012738 15.24831 8.79104 6.82705 0.003613 0.008426 -0.020522 13.85111 6.40500 6.81999 0.007425 -0.013550 -0.008336 12.47875 8.78771 6.82427 -0.003819 -0.000792 -0.021826 2.76605 1.56613 6.81610 0.009713 0.017198 -0.000723 12.45440 3.99077 6.82020 0.018179 -0.001996 -0.009065 11.08925 1.58739 6.82662 -0.007967 -0.004738 -0.014565 9.70854 3.98793 6.82892 -0.009004 0.003442 -0.015962 9.70525 8.78234 6.82544 -0.004611 0.001066 -0.019696 8.32340 6.39101 6.83737 -0.008023 -0.009616 0.004826 6.93284 8.78818 6.82358 0.001687 -0.002236 -0.022366 11.08692 6.39078 6.82798 -0.001625 -0.000729 -0.019966 7.22054 3.38763 9.60803 0.165961 -0.237327 -0.020944 7.21654 4.88983 9.25306 0.233684 0.360658 -0.525864 5.18460 4.14076 9.39124 -0.380471 -0.002751 -0.142556 3.78721 4.90798 9.32063 -0.021324 0.002998 0.040320 6.77896 4.23206 9.83607 -0.652169 -0.044524 -2.004544 4.21588 4.05258 9.11661 0.074752 -0.003363 0.128004 8.47119 4.46314 11.73351 1.191824 0.646354 0.084554 6.44192 5.69886 12.50600 -0.315975 2.021398 0.203476 7.04787 4.56299 11.90127 -0.325223 -2.736324 2.258821 ----------------------------------------------------------------------------------- total drift: 0.000076 0.000367 -0.005885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8192842187 eV energy without entropy= -454.8218324303 energy(sigma->0) = -454.82013362 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.798 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.837 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 0.271 7.199 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.618 0.353 2.120 66 1.150 0.636 0.352 2.138 67 1.129 0.702 0.329 2.159 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.627 0.000 0.782 73 0.524 0.699 0.126 1.349 -------------------------------------------------- tot 29.45 21.54 462.37 513.37 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): 5653.531 User time (sec): 4567.419 System time (sec): 1086.113 Elapsed time (sec): 5659.781 Maximum memory used (kb): 219284. Average memory used (kb): N/A Minor page faults: 202053 Major page faults: 0 Voluntary context switches: 3179