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 2024.10.01 06:02:02 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.79 26 2.79 23 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 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 2.79 21 2.79 17 2.79 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 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 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 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.79 22 2.79 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 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 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 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.79 3 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.77 26 2.77 16 2.79 14 2.79 12 2.79 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 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 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 2.78 9 2.79 13 2.79 11 2.79 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 33 2.78 29 2.78 15 2.79 14 2.79 13 2.79 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 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 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 22 2.78 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 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 22 2.77 45 2.77 38 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 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 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 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 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 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 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 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 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 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 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 2.81 61 0.418 0.915 0.235- 64 2.76 62 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 54 2.77 62 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 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21 66 0.398 0.511 0.318- 69 0.99 65 1.56 67 2.20 49 2.63 67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71 68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.336- 65 0.98 66 0.99 70 0.168 0.423 0.314- 68 0.98 67 1.01 71 0.533 0.466 0.404- 72 0.284 0.596 0.429- 73 0.404 0.468 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666503230 0.666650230 0.999643680 0.416579870 0.916572010 0.999637590 0.416575510 0.666653840 0.999640850 0.166538660 0.916637440 0.999567970 0.916538620 0.416585460 0.999682620 0.916481390 0.166588010 0.999581800 0.666574260 0.416580650 0.999578060 0.166520250 0.166618840 0.999675670 0.916484050 0.916732220 0.999587200 0.916498020 0.666680230 0.999668350 0.666556020 0.916632020 0.999586610 0.166534740 0.666676660 0.999657840 0.666669280 0.166567200 0.999580340 0.416613360 0.416597620 0.999659080 0.416614040 0.166569320 0.999672640 0.166539910 0.416610990 0.999638850 0.749960910 0.749779590 0.078193620 0.749975880 0.499959060 0.078178930 0.499951290 0.749876760 0.078281800 0.000250110 0.499691450 0.078435040 0.499839000 0.999886470 0.078186690 0.249687130 0.250174480 0.078403120 0.250004840 0.999942350 0.078158980 0.000232480 0.250175320 0.078320320 0.499916010 0.499990770 0.078145770 0.249976190 0.749925690 0.078160880 0.249754480 0.499754610 0.078328590 0.000105650 0.749512250 0.078221400 0.750097930 0.249793950 0.078173550 0.749943230 0.999991920 0.078168920 0.499531860 0.250051200 0.078217270 0.999883090 0.000028920 0.078136640 0.332469460 0.333025750 0.156223630 0.084052830 0.582053200 0.156427480 0.084345950 0.333437880 0.156777790 0.833493960 0.582832910 0.155838280 0.583951900 0.082919900 0.155594270 0.583908110 0.832769790 0.155727070 0.333810500 0.082346260 0.155759450 0.833908440 0.832875210 0.155550140 0.583806480 0.582421350 0.155835420 0.584405710 0.332089800 0.155361180 0.333683790 0.583204810 0.155585350 0.834069410 0.332495100 0.155598600 0.333508560 0.832756590 0.155767250 0.083363740 0.083012060 0.155570000 0.083133520 0.833180090 0.155459420 0.833749790 0.082728190 0.155930760 0.419764360 0.415128840 0.233354970 0.419439320 0.163084830 0.234576370 0.167641520 0.414671860 0.236886240 0.668005890 0.165062270 0.235247320 0.167543840 0.667376350 0.234470840 0.917405520 0.915615780 0.234985640 0.915686950 0.667021960 0.234765040 0.667758020 0.915227250 0.234898530 0.167790690 0.163187210 0.234690880 0.915457810 0.415597020 0.234803420 0.917387300 0.165280050 0.234997800 0.667804810 0.415337370 0.235069420 0.417874260 0.914666920 0.234941810 0.417786780 0.665535900 0.235386820 0.167560200 0.915256060 0.234862930 0.667057920 0.665566820 0.235025970 0.477056920 0.352939680 0.329986890 0.397546470 0.511316630 0.317661150 0.251350680 0.432065470 0.322904010 0.085863460 0.513292380 0.320814520 0.390149710 0.440291720 0.335879030 0.168156750 0.423297290 0.313989870 0.532938610 0.466434200 0.404474600 0.283955330 0.596051810 0.429163030 0.403587600 0.468377330 0.413167470 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 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) 0.66650323 0.66665023 0.99964368 0.41657987 0.91657201 0.99963759 0.41657551 0.66665384 0.99964085 0.16653866 0.91663744 0.99956797 0.91653862 0.41658546 0.99968262 0.91648139 0.16658801 0.99958180 0.66657426 0.41658065 0.99957806 0.16652025 0.16661884 0.99967567 0.91648405 0.91673222 0.99958720 0.91649802 0.66668023 0.99966835 0.66655602 0.91663202 0.99958661 0.16653474 0.66667666 0.99965784 0.66666928 0.16656720 0.99958034 0.41661336 0.41659762 0.99965908 0.41661404 0.16656932 0.99967264 0.16653991 0.41661099 0.99963885 0.74996091 0.74977959 0.07819362 0.74997588 0.49995906 0.07817893 0.49995129 0.74987676 0.07828180 0.00025011 0.49969145 0.07843504 0.49983900 0.99988647 0.07818669 0.24968713 0.25017448 0.07840312 0.25000484 0.99994235 0.07815898 0.00023248 0.25017532 0.07832032 0.49991601 0.49999077 0.07814577 0.24997619 0.74992569 0.07816088 0.24975448 0.49975461 0.07832859 0.00010565 0.74951225 0.07822140 0.75009793 0.24979395 0.07817355 0.74994323 0.99999192 0.07816892 0.49953186 0.25005120 0.07821727 0.99988309 0.00002892 0.07813664 0.33246946 0.33302575 0.15622363 0.08405283 0.58205320 0.15642748 0.08434595 0.33343788 0.15677779 0.83349396 0.58283291 0.15583828 0.58395190 0.08291990 0.15559427 0.58390811 0.83276979 0.15572707 0.33381050 0.08234626 0.15575945 0.83390844 0.83287521 0.15555014 0.58380648 0.58242135 0.15583542 0.58440571 0.33208980 0.15536118 0.33368379 0.58320481 0.15558535 0.83406941 0.33249510 0.15559860 0.33350856 0.83275659 0.15576725 0.08336374 0.08301206 0.15557000 0.08313352 0.83318009 0.15545942 0.83374979 0.08272819 0.15593076 0.41976436 0.41512884 0.23335497 0.41943932 0.16308483 0.23457637 0.16764152 0.41467186 0.23688624 0.66800589 0.16506227 0.23524732 0.16754384 0.66737635 0.23447084 0.91740552 0.91561578 0.23498564 0.91568695 0.66702196 0.23476504 0.66775802 0.91522725 0.23489853 0.16779069 0.16318721 0.23469088 0.91545781 0.41559702 0.23480342 0.91738730 0.16528005 0.23499780 0.66780481 0.41533737 0.23506942 0.41787426 0.91466692 0.23494181 0.41778678 0.66553590 0.23538682 0.16756020 0.91525606 0.23486293 0.66705792 0.66556682 0.23502597 0.47705692 0.35293968 0.32998689 0.39754647 0.51131663 0.31766115 0.25135068 0.43206547 0.32290401 0.08586346 0.51329238 0.32081452 0.39014971 0.44029172 0.33587903 0.16815675 0.42329729 0.31398987 0.53293861 0.46643420 0.40447460 0.28395533 0.59605181 0.42916303 0.40358760 0.46837733 0.41316747 position of ions in cartesian coordinates (Angst): 11.08499684 6.40086687 29.04205811 9.69955043 8.80050009 29.04188118 8.31409322 6.40090153 29.04197589 6.92773125 8.80112832 29.03985855 12.47089265 3.99986072 29.04318941 11.08440979 1.59950095 29.04026034 9.69953613 3.99981454 29.04015169 2.76983656 1.59979696 29.04298749 15.24282618 8.80203836 29.04041723 13.85683037 6.40115492 29.04277483 12.47134366 8.80107628 29.04040008 5.54204271 6.40112064 29.04246949 8.31465256 1.59930114 29.04021793 6.92833871 3.99997748 29.04250551 5.54232688 1.59932149 29.04289946 4.15587350 4.00010585 29.04191778 12.47110724 7.19903650 2.27171311 11.08640560 4.80037543 2.27128633 9.69981424 7.19996948 2.27427495 2.77278750 4.79780596 2.27872695 11.08448562 9.60044697 2.27151178 4.15508595 2.40205953 2.27779959 8.31490904 9.60098350 2.27070674 1.38941185 2.40206760 2.27539405 8.31419262 4.80067989 2.27032295 6.92863656 7.20043928 2.27076194 5.53936761 4.79841239 2.27563432 4.15605499 7.19646962 2.27252019 9.70098098 2.39840586 2.27113003 13.85795075 9.60145945 2.27099552 6.92440608 2.40087586 2.27240020 11.08576412 0.00027768 2.27005771 5.53216723 3.19755907 4.53867296 4.15846811 5.58860535 4.54459529 2.78353132 3.20151615 4.55477264 12.47176924 5.59609177 4.52747761 6.93387862 0.79615849 4.52038854 11.09014847 7.99586998 4.52424670 4.15740599 0.79065066 4.52518741 13.86246152 7.99688217 4.51910645 9.70122766 5.59214016 4.52739452 8.32017084 3.18857251 4.51361671 6.93248549 5.59966258 4.52012939 11.09041407 3.19246401 4.52051433 8.31392054 7.99574324 4.52541402 1.38441865 0.79704337 4.51968343 5.54038517 7.99980949 4.51647082 9.70230010 0.79431778 4.53016438 6.95513143 3.98587493 6.77952428 5.55433438 1.56586503 6.81500889 4.15733747 3.98148722 6.88211618 8.32112892 1.58485150 6.83450161 5.55710920 6.40783874 6.81194299 15.24685350 8.79131882 6.82689917 13.84973248 6.40443605 6.82049021 12.47688284 8.78758833 6.82436842 2.76489873 1.56684804 6.81833568 12.45343045 3.99037018 6.82160524 11.08720292 1.58694252 6.82725245 9.70628706 3.98787714 6.82933318 9.70334043 8.78220830 6.82562580 8.32132520 6.39016759 6.83855442 6.93139935 8.78786495 6.82333415 11.08514080 6.39046447 6.82807086 7.24558581 3.38876341 9.58691444 7.24201610 4.90942556 9.22882199 5.18183316 4.14849261 9.38113971 3.79737022 4.92839579 9.32043499 6.76628593 4.22747725 9.75809531 4.21086442 4.06430460 9.12216246 8.49429171 4.47848524 11.75096194 6.45236773 5.72301353 12.46822033 7.07096165 4.49714228 12.00351076 -------------------------------------------------------------------------------------------------------- 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) : 0.4219064E+04 (-0.2538410E+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 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.639632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212321 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400158.42268075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00736811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00020503 eigenvalues EBANDS = 2458.35922355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.06426574 eV energy without entropy = 4219.06406071 energy(sigma->0) = 4219.06419739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324187E+04 (-0.3925678E+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 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.639632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212321 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400158.42268075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00736811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00292867 eigenvalues EBANDS = -1865.82460211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.12269362 eV energy without entropy = -105.11976495 energy(sigma->0) = -105.12171740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3215921E+03 (-0.3010137E+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 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.639632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212321 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400158.42268075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00736811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01371248 eigenvalues EBANDS = -2187.43335403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.71480439 eV energy without entropy = -426.72851687 energy(sigma->0) = -426.71937522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8552058E+01 (-0.8441900E+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 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.639632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212321 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400158.42268075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00736811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01545770 eigenvalues EBANDS = -2195.98715694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26686208 eV energy without entropy = -435.28231977 energy(sigma->0) = -435.27201464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2841822E+00 (-0.2835456E+00) number of electron 674.0000014 magnetization 69.8825852 augmentation part 188.3645756 magnetization 53.6025248 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.639632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10054E+02 rms(broyden)= 0.10054E+02 rms(prec ) = 0.10128E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212321 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400158.42268075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00736811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01530142 eigenvalues EBANDS = -2196.27118288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55104430 eV energy without entropy = -435.56634572 energy(sigma->0) = -435.55614477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.4703174E+02 (-0.1076335E+02) number of electron 674.0000015 magnetization 67.0438334 augmentation part 199.4947645 magnetization 51.1224664 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.856842 electrons x Angstroem Tr[quadrupol] -14387.902020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021479 eV added-field ion interaction 10.388526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72577E+01 rms(broyden)= 0.72571E+01 rms(prec ) = 0.77665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01923123 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399302.33986854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.13078580 PAW double counting = 52150.06666908 -50442.20058053 entropy T*S EENTRO = 0.01859864 eigenvalues EBANDS = -2930.83024195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51930338 eV energy without entropy = -388.53790202 energy(sigma->0) = -388.52550293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.4138253E+03 (-0.4479625E+02) number of electron 674.0000013 magnetization 65.4782281 augmentation part 181.4651837 magnetization 45.3628404 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.548556 electrons x Angstroem Tr[quadrupol] -14397.842604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.254568 eV added-field ion interaction -333.395549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14889E+02 rms(broyden)= 0.14889E+02 rms(prec ) = 0.19995E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 1.0751 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1019.00206637 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400185.22805088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.21110885 PAW double counting = 56140.79682257 -54466.39534660 entropy T*S EENTRO = -0.00672535 eigenvalues EBANDS = -2076.34054446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -802.34456663 eV energy without entropy = -802.33784128 energy(sigma->0) = -802.34232485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10053 total energy-change (2. order) : 0.3040636E+03 (-0.1187090E+02) number of electron 674.0000015 magnetization 62.6662485 augmentation part 195.9017072 magnetization 50.4219733 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.485058 electrons x Angstroem Tr[quadrupol] -14405.406614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180666 eV added-field ion interaction 111.688575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91543E+01 rms(broyden)= 0.91540E+01 rms(prec ) = 0.10356E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 1.4128 0.3363 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.16009285 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399885.99844437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08400779 PAW double counting = 58131.82752706 -56482.30790869 entropy T*S EENTRO = -0.01889469 eigenvalues EBANDS = -2492.64343671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.28095388 eV energy without entropy = -498.26205919 energy(sigma->0) = -498.27465565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.8894674E+02 (-0.6786169E+01) number of electron 674.0000015 magnetization 60.3129306 augmentation part 200.8771295 magnetization 48.1022463 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.068024 electrons x Angstroem Tr[quadrupol] -14382.009226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -2.245441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54614E+01 rms(broyden)= 0.54612E+01 rms(prec ) = 0.71076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.6927 0.6248 0.3861 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40660772 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399252.63987053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68005788 PAW double counting = 60879.59456453 -59259.77792687 entropy T*S EENTRO = 0.00194842 eigenvalues EBANDS = -2898.21570066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33421663 eV energy without entropy = -409.33616505 energy(sigma->0) = -409.33486611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) : 0.8609023E+01 (-0.4435457E+01) number of electron 674.0000015 magnetization 58.6410266 augmentation part 199.8565484 magnetization 44.2217127 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.475851 electrons x Angstroem Tr[quadrupol] -14409.110313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.179330 eV added-field ion interaction -59.565732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47552E+01 rms(broyden)= 0.47547E+01 rms(prec ) = 0.67757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 1.8447 0.6669 0.3922 0.3922 0.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.90712239 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399882.88966577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57718576 PAW double counting = 61337.13380349 -59709.98666270 entropy T*S EENTRO = -0.00863395 eigenvalues EBANDS = -2209.07444592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.72519381 eV energy without entropy = -400.71655987 energy(sigma->0) = -400.72231583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.1496157E+02 (-0.2400650E+01) number of electron 674.0000015 magnetization 56.8963361 augmentation part 199.4282368 magnetization 40.8726214 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.037207 electrons x Angstroem Tr[quadrupol] -14421.529488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031473 eV added-field ion interaction -40.427025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43306E+01 rms(broyden)= 0.43304E+01 rms(prec ) = 0.54047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 2.1310 0.7153 0.4119 0.4119 0.1281 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.19368590 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -400151.27497258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.49012612 PAW double counting = 61823.99651316 -60198.14003299 entropy T*S EENTRO = -0.01387963 eigenvalues EBANDS = -1946.63116962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.76362677 eV energy without entropy = -385.74974713 energy(sigma->0) = -385.75900022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) : 0.1176044E+02 (-0.7657504E+00) number of electron 674.0000015 magnetization 55.9086186 augmentation part 200.4671682 magnetization 39.8022231 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.191113 electrons x Angstroem Tr[quadrupol] -14412.725165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001069 eV added-field ion interaction -8.019200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26932E+01 rms(broyden)= 0.26923E+01 rms(prec ) = 0.33577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 2.0810 0.6046 0.6046 0.3894 0.3894 0.1273 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63191491 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399942.15529572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43891952 PAW double counting = 62600.98551947 -60984.40175748 entropy T*S EENTRO = 0.00027992 eigenvalues EBANDS = -2165.11887167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.00318817 eV energy without entropy = -374.00346808 energy(sigma->0) = -374.00328147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) :-0.5022610E+00 (-0.3436088E+00) number of electron 674.0000015 magnetization 55.2525333 augmentation part 200.8121622 magnetization 39.3870073 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.158277 electrons x Angstroem Tr[quadrupol] -14407.246373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000733 eV added-field ion interaction 5.696888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22580E+01 rms(broyden)= 0.22579E+01 rms(prec ) = 0.28214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5932 2.0805 0.5063 0.5063 0.4788 0.4788 0.1275 0.3492 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34833871 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399812.38232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12434992 PAW double counting = 62443.08371950 -60825.69567446 entropy T*S EENTRO = -0.00303897 eigenvalues EBANDS = -2308.59692144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.50544912 eV energy without entropy = -374.50241016 energy(sigma->0) = -374.50443614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) : 0.6940348E+00 (-0.1283553E+00) number of electron 674.0000015 magnetization 53.8860462 augmentation part 200.8684305 magnetization 37.7953841 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.262169 electrons x Angstroem Tr[quadrupol] -14404.007496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002011 eV added-field ion interaction 11.000719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14380E+01 rms(broyden)= 0.14380E+01 rms(prec ) = 0.16644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6227 2.1174 0.7693 0.7693 0.5554 0.4136 0.4136 0.1274 0.2414 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.65089180 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399743.17701530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.47473112 PAW double counting = 62414.31000745 -60796.72121345 entropy T*S EENTRO = -0.01053211 eigenvalues EBANDS = -2380.95438672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.81141432 eV energy without entropy = -373.80088221 energy(sigma->0) = -373.80790362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.4104633E+01 (-0.1401454E+00) number of electron 674.0000015 magnetization 51.7833360 augmentation part 201.0236119 magnetization 35.8487398 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.418325 electrons x Angstroem Tr[quadrupol] -14398.477706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005120 eV added-field ion interaction 26.289980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12296E+01 rms(broyden)= 0.12295E+01 rms(prec ) = 0.13535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.0893 0.9635 0.9635 0.5222 0.5222 0.3590 0.3590 0.1274 0.2433 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.93704482 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399630.54209987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.03279106 PAW double counting = 62478.11382485 -60861.30317586 entropy T*S EENTRO = -0.00451424 eigenvalues EBANDS = -2508.76602146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91604781 eV energy without entropy = -377.91153357 energy(sigma->0) = -377.91454307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.5524188E+01 (-0.1368470E+00) number of electron 674.0000015 magnetization 49.1233159 augmentation part 200.9864771 magnetization 33.7410734 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.681252 electrons x Angstroem Tr[quadrupol] -14394.896829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013577 eV added-field ion interaction 28.585643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13330E+01 rms(broyden)= 0.13330E+01 rms(prec ) = 0.16136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.7885 1.1645 1.1645 0.6942 0.6942 0.3885 0.3885 0.1274 0.3047 0.2506 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.22424927 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399573.76956808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.90617711 PAW double counting = 62448.53211303 -60830.49113581 entropy T*S EENTRO = -0.01954255 eigenvalues EBANDS = -2571.43863159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44023572 eV energy without entropy = -383.42069317 energy(sigma->0) = -383.43372154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.4720747E+01 (-0.1930622E+00) number of electron 674.0000015 magnetization 47.2084447 augmentation part 200.6056851 magnetization 32.3398555 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.821617 electrons x Angstroem Tr[quadrupol] -14394.431371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019749 eV added-field ion interaction 27.121225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97617E+00 rms(broyden)= 0.97614E+00 rms(prec ) = 0.10855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 1.7873 1.7873 0.8693 0.6890 0.6890 0.5591 0.3654 0.3654 0.1274 0.2529 0.2278 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.75366023 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399583.67067584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.06582934 PAW double counting = 62321.43443943 -60700.27319274 entropy T*S EENTRO = 0.00171387 eigenvalues EBANDS = -2565.08885965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.16098248 eV energy without entropy = -388.16269635 energy(sigma->0) = -388.16155377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.2824283E+01 (-0.6618397E-01) number of electron 674.0000015 magnetization 44.8145651 augmentation part 200.4928462 magnetization 30.3773391 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.928483 electrons x Angstroem Tr[quadrupol] -14393.935432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025220 eV added-field ion interaction 27.878568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66953E+00 rms(broyden)= 0.66951E+00 rms(prec ) = 0.70678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 1.9146 1.9146 0.6680 0.6680 0.8241 0.8241 0.3903 0.3903 0.3676 0.1274 0.2426 0.2426 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.50553131 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399581.51254957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.00334083 PAW double counting = 62314.08620292 -60692.23796242 entropy T*S EENTRO = -0.00720706 eigenvalues EBANDS = -2569.43872468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.98526579 eV energy without entropy = -390.97805872 energy(sigma->0) = -390.98286343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.3350515E+01 (-0.6160900E-01) number of electron 674.0000015 magnetization 42.1733416 augmentation part 200.5393003 magnetization 28.5008861 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.015579 electrons x Angstroem Tr[quadrupol] -14392.301296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030174 eV added-field ion interaction 27.463596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72311E+00 rms(broyden)= 0.72310E+00 rms(prec ) = 0.81184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.0816 2.0816 0.8638 0.8638 0.7321 0.7321 0.5614 0.3853 0.3853 0.1274 0.3272 0.2457 0.2363 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.08560592 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399552.54933102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62873268 PAW double counting = 62363.71652560 -60742.53172242 entropy T*S EENTRO = -0.01073452 eigenvalues EBANDS = -2598.29096032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.33578119 eV energy without entropy = -394.32504668 energy(sigma->0) = -394.33220302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.2417332E+01 (-0.6300282E-01) number of electron 674.0000015 magnetization 38.6835769 augmentation part 200.5217242 magnetization 25.8905567 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.082871 electrons x Angstroem Tr[quadrupol] -14392.468464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034305 eV added-field ion interaction 48.668623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71361E+00 rms(broyden)= 0.71360E+00 rms(prec ) = 0.81644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 2.2878 2.2878 1.0786 1.0786 0.6800 0.6800 0.6178 0.3772 0.3772 0.4217 0.1274 0.3101 0.2422 0.2341 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.28650181 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399543.58108940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.92639903 PAW double counting = 62358.19479585 -60737.25092092 entropy T*S EENTRO = -0.01221273 eigenvalues EBANDS = -2628.93268945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.75311293 eV energy without entropy = -396.74090020 energy(sigma->0) = -396.74904202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) :-0.3341802E+01 (-0.1023052E+00) number of electron 674.0000015 magnetization 34.8824234 augmentation part 200.4195245 magnetization 23.3969890 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.038081 electrons x Angstroem Tr[quadrupol] -14393.176961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031526 eV added-field ion interaction 49.752818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67484E+00 rms(broyden)= 0.67483E+00 rms(prec ) = 0.76004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7651 2.6808 2.4787 1.2167 1.2167 0.6640 0.6640 0.5915 0.5915 0.3797 0.3797 0.1274 0.3442 0.1915 0.2421 0.2421 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.37347660 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399556.97721032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53712811 PAW double counting = 62294.40086817 -60673.03458215 entropy T*S EENTRO = -0.01162260 eigenvalues EBANDS = -2617.99907526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.09491457 eV energy without entropy = -400.08329198 energy(sigma->0) = -400.09104038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12239 total energy-change (2. order) :-0.3341379E+01 (-0.1099448E+00) number of electron 674.0000015 magnetization 29.1700703 augmentation part 200.2719811 magnetization 19.1035355 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.935502 electrons x Angstroem Tr[quadrupol] -14393.845894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025603 eV added-field ion interaction 42.045241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60690E+00 rms(broyden)= 0.60689E+00 rms(prec ) = 0.68620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 4.1467 2.2794 1.2990 1.2990 0.6672 0.6672 0.6834 0.6834 0.3823 0.3823 0.4026 0.1274 0.2941 0.2468 0.2342 0.1914 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.67182161 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399574.81213212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.14535426 PAW double counting = 62208.12053807 -60586.09433123 entropy T*S EENTRO = -0.01708711 eigenvalues EBANDS = -2594.06655959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.43629322 eV energy without entropy = -403.41920611 energy(sigma->0) = -403.43059752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12928 total energy-change (2. order) :-0.4457384E+01 (-0.1870176E+00) number of electron 674.0000015 magnetization 25.5325006 augmentation part 200.0997160 magnetization 17.5971907 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.748547 electrons x Angstroem Tr[quadrupol] -14395.052407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016392 eV added-field ion interaction 33.642747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66543E+00 rms(broyden)= 0.66542E+00 rms(prec ) = 0.80971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 4.8814 2.2986 1.3377 1.3377 0.6739 0.6739 0.6830 0.6830 0.4684 0.3816 0.3816 0.1274 0.3048 0.3048 0.2371 0.2371 0.1911 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.27853890 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399597.79934354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.93593667 PAW double counting = 62100.45166518 -60477.82455510 entropy T*S EENTRO = -0.02501769 eigenvalues EBANDS = -2564.52700444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89367714 eV energy without entropy = -407.86865945 energy(sigma->0) = -407.88533791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.1899876E+01 (-0.7263136E-01) number of electron 674.0000015 magnetization 24.3231305 augmentation part 199.9969961 magnetization 18.0924504 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.652058 electrons x Angstroem Tr[quadrupol] -14397.704105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012439 eV added-field ion interaction 54.597547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66636E+00 rms(broyden)= 0.66635E+00 rms(prec ) = 0.80870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 4.8822 2.2989 1.3378 1.3378 0.6739 0.6739 0.6829 0.6829 0.4684 0.3816 0.3816 0.1274 0.3048 0.3048 0.2371 0.2371 0.1912 0.1924 0.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.23729198 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399622.14831542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51596597 PAW double counting = 62034.87573345 -60412.05406777 entropy T*S EENTRO = -0.02136830 eigenvalues EBANDS = -2561.81489577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79355298 eV energy without entropy = -409.77218468 energy(sigma->0) = -409.78643021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.5109681E+00 (-0.9685586E-02) number of electron 674.0000015 magnetization 25.0130308 augmentation part 199.9657960 magnetization 19.3636939 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.619315 electrons x Angstroem Tr[quadrupol] -14398.956572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011221 eV added-field ion interaction 62.942778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62442E+00 rms(broyden)= 0.62442E+00 rms(prec ) = 0.74565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 4.8494 2.2721 1.3236 1.3236 0.7033 0.6798 0.6798 0.7042 0.7042 0.5288 0.3809 0.3809 0.1274 0.3316 0.3316 0.2382 0.2382 0.2295 0.1916 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.58374081 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399634.08426917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06920941 PAW double counting = 62007.96295884 -60385.07950662 entropy T*S EENTRO = -0.02117026 eigenvalues EBANDS = -2558.35158695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30452106 eV energy without entropy = -410.28335079 energy(sigma->0) = -410.29746430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.2064533E+00 (-0.1968704E-02) number of electron 674.0000015 magnetization 26.2394520 augmentation part 199.9765360 magnetization 20.2266490 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.678549 electrons x Angstroem Tr[quadrupol] -14398.946283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013470 eV added-field ion interaction 75.036559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60110E+00 rms(broyden)= 0.60110E+00 rms(prec ) = 0.70862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8272 4.8074 2.2588 1.4136 1.3127 1.3127 0.6847 0.6847 0.7236 0.7236 0.5494 0.3809 0.3809 0.3444 0.3444 0.1274 0.2350 0.2350 0.2350 0.2350 0.1916 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.67527335 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399628.48168910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21439246 PAW double counting = 62023.14026255 -60400.27658799 entropy T*S EENTRO = -0.02364667 eigenvalues EBANDS = -2575.96217525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09806777 eV energy without entropy = -410.07442110 energy(sigma->0) = -410.09018555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) : 0.3630986E+00 (-0.4220772E-02) number of electron 674.0000015 magnetization 28.9152041 augmentation part 199.9937905 magnetization 22.2268884 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.755073 electrons x Angstroem Tr[quadrupol] -14398.788004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016679 eV added-field ion interaction 88.004542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57049E+00 rms(broyden)= 0.57049E+00 rms(prec ) = 0.66611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 4.8097 3.0340 2.2548 1.3069 1.3069 0.6923 0.6923 0.7804 0.7804 0.5649 0.5649 0.3812 0.3812 0.3864 0.1274 0.2990 0.2638 0.2379 0.2379 0.1918 0.1905 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.64004611 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399618.95927603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51831366 PAW double counting = 62044.86585424 -60422.00791386 entropy T*S EENTRO = -0.02492913 eigenvalues EBANDS = -2598.38316700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73496912 eV energy without entropy = -409.71003999 energy(sigma->0) = -409.72665941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12284 total energy-change (2. order) : 0.3052324E+00 (-0.1049213E-01) number of electron 674.0000015 magnetization 33.2806418 augmentation part 200.0175714 magnetization 25.2281153 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.782590 electrons x Angstroem Tr[quadrupol] -14396.102791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017917 eV added-field ion interaction 63.192229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66089E+00 rms(broyden)= 0.66089E+00 rms(prec ) = 0.81148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 5.8345 5.0756 2.3104 1.3521 1.3521 0.8964 0.8964 0.6784 0.6784 0.6383 0.6383 0.4554 0.3812 0.3812 0.1274 0.3235 0.3235 0.2451 0.2451 0.2352 0.1916 0.1886 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.82649576 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399597.70614943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01428190 PAW double counting = 62068.94440002 -60446.06860407 entropy T*S EENTRO = -0.02118779 eigenvalues EBANDS = -2595.03507599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.42973672 eV energy without entropy = -409.40854893 energy(sigma->0) = -409.42267412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13132 total energy-change (2. order) : 0.7035207E+00 (-0.1535033E-01) number of electron 674.0000015 magnetization 30.2997762 augmentation part 200.0227880 magnetization 20.4987652 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.872478 electrons x Angstroem Tr[quadrupol] -14393.780338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022270 eV added-field ion interaction 54.831584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70578E+00 rms(broyden)= 0.70578E+00 rms(prec ) = 0.85396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 5.2868 4.2830 2.2872 1.3593 1.3593 0.8928 0.8928 0.6809 0.6809 0.6386 0.6386 0.3585 0.3813 0.3813 0.4458 0.1274 0.3222 0.3222 0.2454 0.2454 0.2354 0.1916 0.1887 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.46149875 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399574.67696982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09985012 PAW double counting = 62092.78783098 -60469.87456502 entropy T*S EENTRO = -0.01032157 eigenvalues EBANDS = -2610.12964231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72621599 eV energy without entropy = -408.71589442 energy(sigma->0) = -408.72277546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.8015697E+00 (-0.7007918E-02) number of electron 674.0000015 magnetization 19.1285232 augmentation part 200.0098827 magnetization 10.3601165 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.750246 electrons x Angstroem Tr[quadrupol] -14394.660833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016467 eV added-field ion interaction 40.434436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73252E+00 rms(broyden)= 0.73252E+00 rms(prec ) = 0.91112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 8.1815 2.3343 2.3343 2.2656 1.4692 1.4692 0.9380 0.9380 0.6781 0.6781 0.6934 0.5796 0.4983 0.3810 0.3810 0.1274 0.3293 0.3293 0.2783 0.2449 0.2449 0.2361 0.1916 0.1887 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.07015350 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399591.72491994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25161184 PAW double counting = 62063.70409880 -60440.78378779 entropy T*S EENTRO = -0.01864212 eigenvalues EBANDS = -2578.64240290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52778573 eV energy without entropy = -409.50914361 energy(sigma->0) = -409.52157169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16094 total energy-change (2. order) :-0.2499183E+01 (-0.1476947E+00) number of electron 674.0000015 magnetization 11.0442141 augmentation part 199.8917526 magnetization 7.1913991 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.237580 electrons x Angstroem Tr[quadrupol] -14399.898045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction 5.715852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80489E+00 rms(broyden)= 0.80486E+00 rms(prec ) = 0.95265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 10.7740 2.7134 2.7134 2.2816 1.4894 1.4894 0.9421 0.9421 0.6772 0.6772 0.6273 0.6273 0.5340 0.3809 0.3809 0.1274 0.3434 0.3434 0.3094 0.2477 0.2440 0.2360 0.1916 0.1883 0.1995 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36638503 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399681.84773662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94379120 PAW double counting = 61928.67468813 -60305.67336077 entropy T*S EENTRO = -0.00677135 eigenvalues EBANDS = -2454.10006676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02696825 eV energy without entropy = -412.02019690 energy(sigma->0) = -412.02471113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15258 total energy-change (2. order) :-0.1495281E+01 (-0.4760310E-01) number of electron 674.0000015 magnetization 3.1846091 augmentation part 199.8135865 magnetization 1.5081651 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.033937 electrons x Angstroem Tr[quadrupol] -14404.775174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -0.715217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49541E+00 rms(broyden)= 0.49538E+00 rms(prec ) = 0.52680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 13.2630 2.8217 2.8217 2.2465 1.4913 1.4913 0.9023 0.9023 0.6768 0.6768 0.6777 0.6777 0.5073 0.3812 0.3812 0.3764 0.3764 0.1274 0.3049 0.2823 0.2440 0.2440 0.2355 0.1916 0.1885 0.1750 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93693339 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399753.67204871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42892802 PAW double counting = 61843.40328200 -60220.14490104 entropy T*S EENTRO = 0.01667207 eigenvalues EBANDS = -2376.10721805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52224943 eV energy without entropy = -413.53892151 energy(sigma->0) = -413.52780679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14490 total energy-change (2. order) :-0.1734461E+01 (-0.3213946E-01) number of electron 674.0000015 magnetization 3.5326566 augmentation part 199.8063796 magnetization 3.1213216 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.274190 electrons x Angstroem Tr[quadrupol] -14409.093599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002199 eV added-field ion interaction -16.413609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40944E+00 rms(broyden)= 0.40942E+00 rms(prec ) = 0.43328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 13.5311 2.7297 2.7297 2.1695 1.5246 1.5246 0.8388 0.8388 0.6756 0.6756 0.7127 0.7127 0.5206 0.4109 0.4109 0.3799 0.3799 0.1274 0.3549 0.3154 0.2923 0.2473 0.2438 0.2362 0.1917 0.1888 0.1737 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.23637520 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399812.40177300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80680981 PAW double counting = 61799.50405553 -60176.21735575 entropy T*S EENTRO = 0.00653117 eigenvalues EBANDS = -2301.80745605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25671019 eV energy without entropy = -415.26324137 energy(sigma->0) = -415.25888725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.1219258E-01 (-0.2006773E-02) number of electron 674.0000015 magnetization 5.9918143 augmentation part 199.8266895 magnetization 5.5800510 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.310291 electrons x Angstroem Tr[quadrupol] -14409.052036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002817 eV added-field ion interaction -13.019947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31988E+00 rms(broyden)= 0.31988E+00 rms(prec ) = 0.33149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 14.2616 2.8432 2.8432 2.0536 1.6331 1.6331 0.9979 0.9979 0.8209 0.8209 0.6794 0.6794 0.6070 0.5571 0.5571 0.3810 0.3810 0.3713 0.1274 0.3373 0.3126 0.2652 0.2455 0.2455 0.2357 0.1916 0.1887 0.1744 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.62942012 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399806.11577777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73391534 PAW double counting = 61835.97573529 -60213.09780495 entropy T*S EENTRO = 0.00599889 eigenvalues EBANDS = -2311.01649257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26890278 eV energy without entropy = -415.27490166 energy(sigma->0) = -415.27090241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.4684724E+00 (-0.8007424E-02) number of electron 674.0000015 magnetization 4.3654800 augmentation part 199.8877718 magnetization 3.4854738 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.246092 electrons x Angstroem Tr[quadrupol] -14408.255484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001772 eV added-field ion interaction -16.934366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29228E+00 rms(broyden)= 0.29227E+00 rms(prec ) = 0.31890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 16.3578 2.8886 2.8886 1.8291 1.8291 1.8218 1.0757 1.0757 0.8942 0.8942 0.6774 0.6774 0.5906 0.5906 0.4724 0.4724 0.3811 0.3811 0.1274 0.3417 0.3185 0.2984 0.2467 0.2425 0.2425 0.2353 0.1917 0.1887 0.1744 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.71604585 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399787.19445883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12662448 PAW double counting = 61900.81021493 -60278.70500523 entropy T*S EENTRO = 0.00527828 eigenvalues EBANDS = -2325.11217757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73737520 eV energy without entropy = -415.74265348 energy(sigma->0) = -415.73913463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) :-0.3288413E+00 (-0.6573401E-02) number of electron 674.0000015 magnetization 2.3128040 augmentation part 199.9378187 magnetization 1.7682017 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.377146 electrons x Angstroem Tr[quadrupol] -14409.823271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004161 eV added-field ion interaction -16.950467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26233E+00 rms(broyden)= 0.26232E+00 rms(prec ) = 0.30957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 18.2733 2.7878 2.7878 2.0434 2.0434 1.5829 1.1325 1.1325 0.9411 0.9411 0.6768 0.6768 0.6219 0.6219 0.4854 0.4854 0.3811 0.3811 0.3613 0.3613 0.1274 0.3117 0.2817 0.2446 0.2446 0.2364 0.2330 0.1917 0.1887 0.1743 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.69755537 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399794.29700505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60609265 PAW double counting = 61913.99974738 -60292.50614023 entropy T*S EENTRO = 0.00625961 eigenvalues EBANDS = -2317.18882912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06621652 eV energy without entropy = -416.07247613 energy(sigma->0) = -416.06830305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.1964011E+00 (-0.3070101E-02) number of electron 674.0000015 magnetization 1.2829728 augmentation part 199.9755278 magnetization 1.1327839 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.418838 electrons x Angstroem Tr[quadrupol] -14410.402233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005132 eV added-field ion interaction -27.571839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26356E+00 rms(broyden)= 0.26356E+00 rms(prec ) = 0.32804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 19.8765 2.6959 2.6959 2.2275 2.2275 1.4321 1.2314 1.2314 0.9907 0.9907 0.6775 0.6775 0.6655 0.6655 0.5245 0.3809 0.3809 0.4482 0.4482 0.3688 0.1274 0.3142 0.3001 0.2528 0.2449 0.2449 0.2357 0.1916 0.1887 0.1742 0.1709 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.07521310 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399797.99800639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28952376 PAW double counting = 61907.89684493 -60286.66051165 entropy T*S EENTRO = 0.00349718 eigenvalues EBANDS = -2302.48528141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26261759 eV energy without entropy = -416.26611477 energy(sigma->0) = -416.26378331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.1109613E+00 (-0.1824333E-02) number of electron 674.0000015 magnetization 1.4790281 augmentation part 200.0173705 magnetization 1.5157724 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.421582 electrons x Angstroem Tr[quadrupol] -14410.163564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005200 eV added-field ion interaction -31.526045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21711E+00 rms(broyden)= 0.21711E+00 rms(prec ) = 0.27042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 20.4594 2.7032 2.7032 2.2511 2.2511 1.4290 1.3453 1.3453 0.9801 0.9801 0.6782 0.6782 0.6825 0.6825 0.5788 0.4821 0.4821 0.3809 0.3809 0.3932 0.1274 0.3411 0.3110 0.2921 0.2454 0.2454 0.2368 0.2368 0.1917 0.1887 0.1745 0.1735 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.12093927 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399787.31779105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02563654 PAW double counting = 61913.10017032 -60292.12407147 entropy T*S EENTRO = 0.00318469 eigenvalues EBANDS = -2308.79775008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37357889 eV energy without entropy = -416.37676358 energy(sigma->0) = -416.37464045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.2028694E+00 (-0.1268678E-02) number of electron 674.0000015 magnetization 1.6844875 augmentation part 200.0435031 magnetization 1.6680814 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.405186 electrons x Angstroem Tr[quadrupol] -14409.809087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004803 eV added-field ion interaction -20.628541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15519E+00 rms(broyden)= 0.15519E+00 rms(prec ) = 0.18484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 20.8063 2.6858 2.6858 2.2247 2.2247 1.4943 1.4368 1.4368 0.9527 0.9527 0.6791 0.6791 0.7315 0.7315 0.5547 0.5547 0.5623 0.3810 0.3810 0.4285 0.1274 0.3378 0.3378 0.3094 0.2726 0.2458 0.2443 0.2374 0.2337 0.1917 0.1887 0.1743 0.1719 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.01884022 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399765.90737913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71200381 PAW double counting = 61923.06417848 -60302.21003686 entropy T*S EENTRO = 0.00301540 eigenvalues EBANDS = -2340.87317306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57644826 eV energy without entropy = -416.57946365 energy(sigma->0) = -416.57745339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.1899220E+00 (-0.7706216E-03) number of electron 674.0000015 magnetization 1.5812046 augmentation part 200.0656727 magnetization 1.5179653 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.343941 electrons x Angstroem Tr[quadrupol] -14408.896125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003461 eV added-field ion interaction -22.641430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14442E+00 rms(broyden)= 0.14442E+00 rms(prec ) = 0.17870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 21.1886 2.6371 2.6371 2.3470 2.3470 1.6800 1.3750 1.3750 0.9410 0.9410 0.9035 0.9035 0.6778 0.6778 0.6140 0.6140 0.4729 0.4729 0.3810 0.3810 0.3937 0.3937 0.1274 0.3035 0.3035 0.2567 0.2504 0.2422 0.2370 0.2325 0.1917 0.1887 0.1743 0.1716 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.00729348 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399745.57750810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45723630 PAW double counting = 61927.80183791 -60306.95838533 entropy T*S EENTRO = 0.00272578 eigenvalues EBANDS = -2359.11567315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76637023 eV energy without entropy = -416.76909601 energy(sigma->0) = -416.76727882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.7379152E-01 (-0.1005025E-02) number of electron 674.0000015 magnetization 1.5593013 augmentation part 200.0923892 magnetization 1.4873647 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.274629 electrons x Angstroem Tr[quadrupol] -14407.859429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction -19.717431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11908E+00 rms(broyden)= 0.11908E+00 rms(prec ) = 0.14706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 21.4618 2.6194 2.6194 2.5864 2.5864 1.9540 1.2148 1.2148 1.1587 1.1587 0.9030 0.9030 0.6775 0.6775 0.6479 0.6479 0.5033 0.4814 0.4814 0.3810 0.3810 0.3760 0.1274 0.3183 0.3183 0.2911 0.2488 0.2488 0.2431 0.2367 0.2314 0.1917 0.1887 0.1743 0.1715 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.93254686 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399718.54676856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28666743 PAW double counting = 61929.02931065 -60308.19591570 entropy T*S EENTRO = 0.00260774 eigenvalues EBANDS = -2388.96471305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84016174 eV energy without entropy = -416.84276948 energy(sigma->0) = -416.84103099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11666 total energy-change (2. order) :-0.1180985E+00 (-0.1124911E-02) number of electron 674.0000015 magnetization 1.6737837 augmentation part 200.1197408 magnetization 1.5664165 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.196341 electrons x Angstroem Tr[quadrupol] -14406.675378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001128 eV added-field ion interaction -14.096603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87565E-01 rms(broyden)= 0.87562E-01 rms(prec ) = 0.10257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 21.5705 2.6157 2.6157 2.7480 2.7480 2.1916 1.2473 1.2473 1.2184 1.2184 0.9154 0.9154 0.6778 0.6778 0.6788 0.6788 0.5485 0.5002 0.5002 0.3810 0.3810 0.3712 0.3551 0.1274 0.3041 0.3041 0.2642 0.2480 0.2429 0.2373 0.2330 0.2169 0.1917 0.1887 0.1743 0.1715 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.55445344 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399686.26420061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05879854 PAW double counting = 61931.68397478 -60310.86357370 entropy T*S EENTRO = 0.00234337 eigenvalues EBANDS = -2426.74615901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95826028 eV energy without entropy = -416.96060366 energy(sigma->0) = -416.95904141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.1369563E+00 (-0.7385014E-03) number of electron 674.0000015 magnetization 1.8768750 augmentation part 200.1387427 magnetization 1.7094600 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.124896 electrons x Angstroem Tr[quadrupol] -14405.618996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -8.594492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71960E-01 rms(broyden)= 0.71958E-01 rms(prec ) = 0.79316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 21.5803 2.8501 2.8501 2.6100 2.6100 2.4647 1.3577 1.3577 1.1789 1.1789 0.9262 0.9262 0.6780 0.6780 0.6964 0.6964 0.5709 0.5102 0.5102 0.3810 0.3810 0.3763 0.3763 0.1274 0.3158 0.3158 0.2892 0.2482 0.2482 0.2449 0.2363 0.2313 0.1917 0.1887 0.1670 0.1715 0.1743 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05723534 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399658.57838643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83959524 PAW double counting = 61935.95539569 -60315.14528718 entropy T*S EENTRO = 0.00229640 eigenvalues EBANDS = -2459.84216848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09521655 eV energy without entropy = -417.09751294 energy(sigma->0) = -417.09598201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.9612336E-01 (-0.7291218E-03) number of electron 674.0000015 magnetization 1.7198623 augmentation part 200.1558544 magnetization 1.4694452 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.039275 electrons x Angstroem Tr[quadrupol] -14404.345108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.351076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58213E-01 rms(broyden)= 0.58211E-01 rms(prec ) = 0.60132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 21.6374 2.9715 2.9715 2.8284 2.6072 2.6072 1.4564 1.4564 1.1682 1.1682 0.9353 0.9353 0.6779 0.6779 0.7118 0.7118 0.6188 0.6188 0.4847 0.4847 0.3810 0.3810 0.4007 0.3612 0.1274 0.3081 0.3081 0.2827 0.2471 0.2471 0.2426 0.2365 0.2303 0.1917 0.1887 0.1743 0.1716 0.1674 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30106317 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399627.72876127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66355928 PAW double counting = 61942.76781542 -60321.96396912 entropy T*S EENTRO = 0.00237475 eigenvalues EBANDS = -2496.84952501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19133991 eV energy without entropy = -417.19371465 energy(sigma->0) = -417.19213149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11893 total energy-change (2. order) :-0.4902218E-01 (-0.8788599E-03) number of electron 674.0000015 magnetization 0.9590886 augmentation part 200.1735851 magnetization 0.6835386 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.071946 electrons x Angstroem Tr[quadrupol] -14402.628524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 2.589581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52429E-01 rms(broyden)= 0.52426E-01 rms(prec ) = 0.53510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 22.0631 4.3951 2.6327 2.6327 2.6305 2.6305 1.8352 1.4076 1.2297 1.2297 0.9225 0.9225 0.8886 0.6779 0.6779 0.7675 0.6877 0.6877 0.4927 0.4927 0.3810 0.3810 0.4545 0.1274 0.3710 0.3521 0.3062 0.3062 0.2763 0.2462 0.2462 0.2429 0.2365 0.2303 0.1917 0.1887 0.1743 0.1716 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24161383 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399589.43304940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52311978 PAW double counting = 61952.94306220 -60332.15859257 entropy T*S EENTRO = 0.00228622 eigenvalues EBANDS = -2539.97490503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24036208 eV energy without entropy = -417.24264830 energy(sigma->0) = -417.24112416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.7159902E-02 (-0.9162615E-03) number of electron 674.0000015 magnetization 0.3435119 augmentation part 200.1948760 magnetization 0.1758326 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.155888 electrons x Angstroem Tr[quadrupol] -14400.960694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000711 eV added-field ion interaction 4.680696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44617E-01 rms(broyden)= 0.44614E-01 rms(prec ) = 0.48013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 22.4255 5.0268 2.6450 2.6450 2.7669 2.3515 2.3515 1.4344 1.2651 1.2651 0.9153 0.9153 0.9161 0.9161 0.6780 0.6780 0.6878 0.6878 0.5441 0.4870 0.4870 0.3810 0.3810 0.3779 0.3779 0.1274 0.3287 0.3144 0.2981 0.2733 0.2461 0.2461 0.2430 0.2364 0.2303 0.1917 0.1887 0.1743 0.1716 0.1671 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33216931 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399551.97078917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42272505 PAW double counting = 61964.81481829 -60344.11225803 entropy T*S EENTRO = 0.00196636 eigenvalues EBANDS = -2579.35225668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24752198 eV energy without entropy = -417.24948834 energy(sigma->0) = -417.24817744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.6149498E-01 (-0.2979731E-03) number of electron 674.0000015 magnetization 0.2651619 augmentation part 200.1997069 magnetization 0.2285216 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.162897 electrons x Angstroem Tr[quadrupol] -14400.603285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction 4.405118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34982E-01 rms(broyden)= 0.34980E-01 rms(prec ) = 0.36051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 22.3206 5.7928 2.6394 2.6394 2.7617 2.3577 2.3577 1.4411 1.2956 1.2956 0.9147 0.9147 0.9454 0.9454 0.6780 0.6780 0.6982 0.6982 0.5567 0.5567 0.4970 0.4970 0.3810 0.3810 0.3848 0.3650 0.1274 0.3162 0.3139 0.2995 0.2721 0.2462 0.2462 0.2423 0.2365 0.2302 0.1917 0.1887 0.1743 0.1716 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05652591 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399544.22907354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34866335 PAW double counting = 61968.93898318 -60348.28796677 entropy T*S EENTRO = 0.00173178 eigenvalues EBANDS = -2586.75398376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30901696 eV energy without entropy = -417.31074874 energy(sigma->0) = -417.30959422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.7857209E-01 (-0.2924834E-03) number of electron 674.0000015 magnetization 0.3608052 augmentation part 200.1983902 magnetization 0.3470502 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.177418 electrons x Angstroem Tr[quadrupol] -14400.171123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction 4.797787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28192E-01 rms(broyden)= 0.28191E-01 rms(prec ) = 0.30818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 22.2220 7.2082 2.6341 2.6341 2.5349 2.4997 2.4997 1.3103 1.3103 1.3471 1.3471 0.9216 0.9216 0.9781 0.9781 0.6779 0.6779 0.6640 0.6640 0.5845 0.4943 0.4943 0.3810 0.3810 0.3983 0.3713 0.1274 0.3418 0.3071 0.3071 0.2863 0.2674 0.2461 0.2461 0.2431 0.2364 0.2302 0.1917 0.1887 0.1743 0.1716 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44904957 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.19936462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27122376 PAW double counting = 61973.66333070 -60353.03755705 entropy T*S EENTRO = 0.00186376 eigenvalues EBANDS = -2595.15223806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38758905 eV energy without entropy = -417.38945281 energy(sigma->0) = -417.38821030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12200 total energy-change (2. order) :-0.9782617E-01 (-0.7232436E-03) number of electron 674.0000015 magnetization 0.2669393 augmentation part 200.1970498 magnetization 0.2335292 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.212364 electrons x Angstroem Tr[quadrupol] -14399.766584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction 15.246996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27387E-01 rms(broyden)= 0.27385E-01 rms(prec ) = 0.31509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 22.4314 8.1118 2.6344 2.6344 2.7720 2.7720 2.2293 1.6460 1.6460 1.2505 1.2505 0.9189 0.9189 0.9675 0.9675 0.6779 0.6779 0.6789 0.6789 0.4931 0.4931 0.5449 0.5086 0.3810 0.3810 0.3788 0.3678 0.1274 0.3300 0.3055 0.3055 0.2756 0.2567 0.2462 0.2462 0.2419 0.2366 0.2302 0.1917 0.1887 0.1743 0.1716 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.89786037 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399521.76219416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17120044 PAW double counting = 61978.81005421 -60358.19900063 entropy T*S EENTRO = 0.00175731 eigenvalues EBANDS = -2620.02119564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48541522 eV energy without entropy = -417.48717252 energy(sigma->0) = -417.48600099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.4759257E-01 (-0.2247165E-03) number of electron 674.0000015 magnetization -0.0157477 augmentation part 200.1954645 magnetization -0.0323655 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.210738 electrons x Angstroem Tr[quadrupol] -14399.355772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001299 eV added-field ion interaction 10.728937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23115E-01 rms(broyden)= 0.23114E-01 rms(prec ) = 0.24723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 22.7818 7.4425 2.5021 2.5021 2.6288 2.2934 1.7263 1.7263 1.1094 1.1094 0.8934 0.8934 0.7581 0.7581 0.6431 0.6431 0.5587 0.5587 0.4797 0.4797 0.4154 0.3698 0.3698 0.1383 0.3265 0.3162 0.3162 0.2994 0.1946 0.1887 0.1662 0.1671 0.1737 0.1717 0.2732 0.2324 0.2368 0.2465 0.2465 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37982192 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399518.09557775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12328763 PAW double counting = 61977.14166218 -60356.52608456 entropy T*S EENTRO = 0.00165362 eigenvalues EBANDS = -2619.17387371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53300779 eV energy without entropy = -417.53466142 energy(sigma->0) = -417.53355900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.4785856E-02 (-0.1564257E-03) number of electron 674.0000015 magnetization 0.0057137 augmentation part 200.1836543 magnetization 0.0445833 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.163104 electrons x Angstroem Tr[quadrupol] -14399.681208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 6.843920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14971E-01 rms(broyden)= 0.14967E-01 rms(prec ) = 0.18295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 22.5989 8.3312 2.5143 2.5143 2.7490 2.1386 2.1386 1.4572 1.2550 1.2550 0.8815 0.8815 0.8351 0.7285 0.7285 0.5536 0.5536 0.5673 0.4783 0.4783 0.5293 0.3851 0.3834 0.1444 0.3503 0.3370 0.1661 0.1671 0.1736 0.1717 0.1951 0.1888 0.3035 0.3035 0.2922 0.2737 0.2343 0.2366 0.2447 0.2447 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49532520 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399528.98977629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14922025 PAW double counting = 61965.64008786 -60344.93777751 entropy T*S EENTRO = 0.00175279 eigenvalues EBANDS = -2604.51272883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53779365 eV energy without entropy = -417.53954644 energy(sigma->0) = -417.53837791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.2847612E-01 (-0.6613045E-04) number of electron 674.0000015 magnetization -0.0253535 augmentation part 200.1787259 magnetization -0.0031415 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.158305 electrons x Angstroem Tr[quadrupol] -14399.534773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000733 eV added-field ion interaction 6.170241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18444E-01 rms(broyden)= 0.18443E-01 rms(prec ) = 0.25796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 22.6515 8.8468 2.5060 2.5060 2.7785 2.2315 2.2315 1.3399 1.3399 1.2886 0.8934 0.8934 0.9896 0.7833 0.7833 0.5830 0.5830 0.5517 0.5517 0.4878 0.4878 0.4694 0.3785 0.3643 0.3524 0.1479 0.3021 0.3021 0.3110 0.2997 0.1661 0.1671 0.1735 0.1717 0.1950 0.1888 0.2717 0.2353 0.2371 0.2463 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82169175 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399527.62273688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12655568 PAW double counting = 61964.50847269 -60343.77769758 entropy T*S EENTRO = 0.00166371 eigenvalues EBANDS = -2605.24032202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56626976 eV energy without entropy = -417.56793348 energy(sigma->0) = -417.56682433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.2676679E-01 (-0.3261568E-04) number of electron 674.0000015 magnetization -0.1243068 augmentation part 200.1764895 magnetization -0.1024369 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.153286 electrons x Angstroem Tr[quadrupol] -14399.509679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000687 eV added-field ion interaction 5.974587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15851E-01 rms(broyden)= 0.15851E-01 rms(prec ) = 0.22045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 22.8512 9.3381 2.4744 2.4744 2.8170 2.3436 2.3436 1.6325 1.6325 1.0919 1.0919 0.9086 0.9086 0.7883 0.7883 0.5671 0.5671 0.6228 0.5773 0.5773 0.4893 0.4893 0.1402 0.3978 0.3660 0.3660 0.3437 0.1735 0.1718 0.1662 0.1671 0.1954 0.1888 0.3053 0.3053 0.2945 0.2833 0.2713 0.2324 0.2368 0.2446 0.2446 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62608311 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399527.67157576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10261570 PAW double counting = 61963.56363282 -60342.82160513 entropy T*S EENTRO = 0.00174220 eigenvalues EBANDS = -2605.01003237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59303655 eV energy without entropy = -417.59477875 energy(sigma->0) = -417.59361728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.3357873E-01 (-0.3095210E-04) number of electron 674.0000015 magnetization -0.1244939 augmentation part 200.1772434 magnetization -0.0848715 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.142777 electrons x Angstroem Tr[quadrupol] -14399.557302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction 5.564989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13061E-01 rms(broyden)= 0.13061E-01 rms(prec ) = 0.15918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 22.7997 9.8971 2.4751 2.4751 2.8418 2.5203 2.5203 1.6957 1.6957 1.0941 1.0941 0.8968 0.8968 0.8112 0.8112 0.6835 0.6391 0.6391 0.5599 0.5599 0.4979 0.4979 0.5021 0.1313 0.3843 0.3639 0.3639 0.3146 0.3028 0.3028 0.3000 0.1662 0.1671 0.1718 0.1739 0.1955 0.1887 0.2742 0.2613 0.2315 0.2369 0.2438 0.2438 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21657674 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399528.81640544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07020868 PAW double counting = 61962.46092478 -60341.72542344 entropy T*S EENTRO = 0.00181082 eigenvalues EBANDS = -2603.45041032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62661528 eV energy without entropy = -417.62842610 energy(sigma->0) = -417.62721889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.3094930E-01 (-0.2525818E-04) number of electron 674.0000015 magnetization -0.0636932 augmentation part 200.1777668 magnetization -0.0252442 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.132599 electrons x Angstroem Tr[quadrupol] -14399.581845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction 5.168303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11860E-01 rms(broyden)= 0.11860E-01 rms(prec ) = 0.15276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 18.6623 6.5245 2.5279 2.5279 2.4606 2.1853 2.1853 1.4132 1.4132 1.0392 1.0392 0.8866 0.8866 0.8384 0.7266 0.6417 0.5844 0.5844 0.5621 0.4357 0.4357 0.0861 0.4008 0.3659 0.3491 0.3075 0.3075 0.2954 0.1887 0.1670 0.1662 0.1714 0.1743 0.2140 0.2727 0.2346 0.2527 0.2454 0.2454 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81997253 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399529.74495575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04149463 PAW double counting = 61962.52176053 -60341.79925189 entropy T*S EENTRO = 0.00182151 eigenvalues EBANDS = -2602.11450902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65756458 eV energy without entropy = -417.65938609 energy(sigma->0) = -417.65817175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.7446686E-02 (-0.1267860E-04) number of electron 674.0000015 magnetization 0.0352488 augmentation part 200.1777503 magnetization 0.0593416 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.125806 electrons x Angstroem Tr[quadrupol] -14399.673130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 5.278886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81519E-02 rms(broyden)= 0.81517E-02 rms(prec ) = 0.10918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 18.2429 7.5579 2.6017 2.6017 2.4097 2.3222 2.3222 1.6792 1.3449 1.1234 1.1234 0.8767 0.8767 0.8106 0.8106 0.6211 0.6211 0.6128 0.5623 0.0855 0.4702 0.4304 0.4304 0.3948 0.3601 0.3417 0.3061 0.3061 0.2939 0.1888 0.1670 0.1662 0.1714 0.1743 0.2139 0.2730 0.2335 0.2511 0.2455 0.2455 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93060698 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399531.64621555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03450302 PAW double counting = 61963.54554580 -60342.84079164 entropy T*S EENTRO = 0.00179977 eigenvalues EBANDS = -2600.30656254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66501127 eV energy without entropy = -417.66681104 energy(sigma->0) = -417.66561119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.1775877E-01 (-0.2508930E-04) number of electron 674.0000015 magnetization 0.0485196 augmentation part 200.1761284 magnetization 0.0483480 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.120444 electrons x Angstroem Tr[quadrupol] -14399.696925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 5.413254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53949E-02 rms(broyden)= 0.53946E-02 rms(prec ) = 0.67181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 18.2044 8.6411 2.5840 2.5840 2.4617 2.4333 2.4333 1.7986 1.3620 1.1566 1.1566 0.8830 0.8830 0.8368 0.8368 0.6374 0.6374 0.6134 0.6092 0.0802 0.4795 0.4376 0.4376 0.4227 0.3655 0.3655 0.1670 0.1662 0.1714 0.1743 0.1888 0.2115 0.3134 0.3055 0.2902 0.2902 0.2728 0.2323 0.2480 0.2454 0.2454 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.06501314 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399532.46500349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02143250 PAW double counting = 61964.30854520 -60343.60403715 entropy T*S EENTRO = 0.00175299 eigenvalues EBANDS = -2599.62657611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68277003 eV energy without entropy = -417.68452303 energy(sigma->0) = -417.68335436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9419 total energy-change (2. order) :-0.5118170E-02 (-0.8675243E-05) number of electron 674.0000015 magnetization 0.0305528 augmentation part 200.1760771 magnetization 0.0250997 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.115520 electrons x Angstroem Tr[quadrupol] -14399.780180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 5.881294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42510E-02 rms(broyden)= 0.42505E-02 rms(prec ) = 0.46037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 18.2372 9.3955 2.6134 2.6134 2.5154 2.4631 2.4631 1.8055 1.3231 1.1502 1.1502 0.8660 0.8660 1.0266 0.9841 0.7045 0.6154 0.6154 0.5949 0.0620 0.5052 0.4841 0.4314 0.4314 0.3896 0.3753 0.3427 0.1671 0.1662 0.1714 0.1742 0.1887 0.2116 0.3167 0.2992 0.2992 0.2729 0.2780 0.2312 0.2418 0.2485 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53308782 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399533.67548422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01886274 PAW double counting = 61964.08755776 -60343.38128362 entropy T*S EENTRO = 0.00180123 eigenvalues EBANDS = -2598.88853279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68788820 eV energy without entropy = -417.68968943 energy(sigma->0) = -417.68848861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7561 total energy-change (2. order) :-0.1253803E-02 (-0.2602786E-05) number of electron 674.0000015 magnetization 0.0286221 augmentation part 200.1761210 magnetization 0.0246319 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.112917 electrons x Angstroem Tr[quadrupol] -14399.827553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 6.085664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32496E-02 rms(broyden)= 0.32495E-02 rms(prec ) = 0.39789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 18.3798 10.1680 2.5524 2.5524 2.5296 2.4895 2.4895 1.7850 1.4842 1.3545 1.1605 1.1605 0.8560 0.8560 0.7717 0.7717 0.6393 0.6393 0.6228 0.6228 0.0654 0.4790 0.4510 0.4510 0.4115 0.3837 0.3619 0.3315 0.1662 0.1671 0.1715 0.1742 0.1888 0.2120 0.3139 0.3043 0.2945 0.2729 0.2708 0.2311 0.2418 0.2481 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73747454 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399534.30496261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01844473 PAW double counting = 61963.55039339 -60342.83991809 entropy T*S EENTRO = 0.00181645 eigenvalues EBANDS = -2598.46849330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68914201 eV energy without entropy = -417.69095846 energy(sigma->0) = -417.68974749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7226 total energy-change (2. order) :-0.8546786E-03 (-0.2174892E-05) number of electron 674.0000015 magnetization 0.0061383 augmentation part 200.1762405 magnetization 0.0010262 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.111370 electrons x Angstroem Tr[quadrupol] -14399.873858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction 6.666862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18852E-02 rms(broyden)= 0.18851E-02 rms(prec ) = 0.22035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 13.1261 10.4125 2.4817 2.4817 2.8450 2.4582 1.7289 1.7289 1.5209 1.2621 0.8070 0.8070 0.8804 0.7973 0.6923 0.6923 0.7024 0.5831 0.0728 0.4618 0.4360 0.4360 0.3988 0.3676 0.1893 0.1741 0.1715 0.1660 0.1671 0.3471 0.3309 0.3118 0.2987 0.2307 0.2512 0.2453 0.2453 0.2421 0.2728 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31868313 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399534.62388380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01826442 PAW double counting = 61963.35378121 -60342.64060547 entropy T*S EENTRO = 0.00180174 eigenvalues EBANDS = -2598.73414080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68999669 eV energy without entropy = -417.69179843 energy(sigma->0) = -417.69059727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7159 total energy-change (2. order) :-0.7307698E-03 (-0.1890067E-05) number of electron 674.0000015 magnetization -0.0041312 augmentation part 200.1766771 magnetization -0.0050352 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.108815 electrons x Angstroem Tr[quadrupol] -14399.945693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 7.487909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87617E-03 rms(broyden)= 0.87567E-03 rms(prec ) = 0.10001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 13.8425 10.3118 3.3328 2.4931 2.4931 2.3887 1.8328 1.7386 1.6285 1.2428 0.8107 0.8107 0.8710 0.8209 0.8209 0.6414 0.6414 0.6862 0.6154 0.0765 0.4367 0.4367 0.4425 0.3925 0.3656 0.1893 0.1741 0.1715 0.1659 0.1671 0.3328 0.3161 0.2976 0.2998 0.2307 0.2513 0.2453 0.2453 0.2421 0.2727 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13974681 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399535.10995121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01743738 PAW double counting = 61963.14650678 -60342.43441775 entropy T*S EENTRO = 0.00180719 eigenvalues EBANDS = -2599.06795954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69072746 eV energy without entropy = -417.69253465 energy(sigma->0) = -417.69132985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6690 total energy-change (2. order) :-0.4893447E-03 (-0.9004938E-06) number of electron 674.0000015 magnetization -0.0108212 augmentation part 200.1768308 magnetization -0.0098237 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.106597 electrons x Angstroem Tr[quadrupol] -14399.872431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction 5.426974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75885E-03 rms(broyden)= 0.75850E-03 rms(prec ) = 0.82904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 14.3097 10.2244 3.6539 2.4653 2.4653 2.3384 2.0712 1.7281 1.7281 1.2068 1.1976 0.8139 0.8139 0.8948 0.8071 0.7090 0.6708 0.6708 0.5618 0.5324 0.0766 0.4313 0.4313 0.4049 0.3702 0.3569 0.1893 0.1659 0.1671 0.1741 0.1714 0.3307 0.3118 0.2984 0.2862 0.2307 0.2514 0.2452 0.2452 0.2421 0.2727 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07882524 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399535.66854611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01759659 PAW double counting = 61963.16184611 -60342.45117307 entropy T*S EENTRO = 0.00180923 eigenvalues EBANDS = -2596.44767767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69121680 eV energy without entropy = -417.69302603 energy(sigma->0) = -417.69181988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5767 total energy-change (2. order) :-0.3761032E-03 (-0.7761420E-06) number of electron 674.0000015 magnetization -0.0051063 augmentation part 200.1767990 magnetization -0.0027801 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.105430 electrons x Angstroem Tr[quadrupol] -14399.874145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction 5.053004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67022E-03 rms(broyden)= 0.66986E-03 rms(prec ) = 0.70579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 14.4234 10.4417 3.6560 2.4884 2.4884 2.3547 2.3547 1.7627 1.7627 1.4135 1.2481 0.8094 0.8094 0.8886 0.8063 0.7061 0.6719 0.6719 0.5722 0.5722 0.0748 0.4548 0.4548 0.4159 0.4159 0.3684 0.3516 0.1893 0.1659 0.1671 0.1741 0.1714 0.3306 0.3126 0.2983 0.2308 0.2422 0.2452 0.2452 0.2514 0.2763 0.2723 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70486276 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.09202127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01805612 PAW double counting = 61963.19003001 -60342.47980708 entropy T*S EENTRO = 0.00181050 eigenvalues EBANDS = -2595.65062682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69159290 eV energy without entropy = -417.69340340 energy(sigma->0) = -417.69219640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4602 total energy-change (2. order) :-0.1694831E-03 (-0.3016458E-06) number of electron 674.0000015 magnetization 0.0017753 augmentation part 200.1766063 magnetization 0.0029745 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.105066 electrons x Angstroem Tr[quadrupol] -14399.878701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction 5.035577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43796E-03 rms(broyden)= 0.43743E-03 rms(prec ) = 0.54249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 14.4098 10.4502 4.0946 2.4844 2.4844 2.4261 2.4261 1.7605 1.7605 1.4127 1.1359 1.1359 0.8135 0.8135 0.8908 0.7660 0.6786 0.6786 0.6758 0.5648 0.5454 0.0730 0.4213 0.4213 0.4089 0.1893 0.1659 0.1671 0.1740 0.1714 0.3684 0.3529 0.3529 0.3279 0.3124 0.2976 0.2308 0.2513 0.2450 0.2450 0.2421 0.2780 0.2721 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68743774 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.26411975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01857335 PAW double counting = 61963.27766267 -60342.56750663 entropy T*S EENTRO = 0.00180552 eigenvalues EBANDS = -2595.46171816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69176239 eV energy without entropy = -417.69356791 energy(sigma->0) = -417.69236423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5157 total energy-change (2. order) :-0.1186697E-03 (-0.2665693E-06) number of electron 674.0000015 magnetization 0.0024155 augmentation part 200.1764662 magnetization 0.0021275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.104500 electrons x Angstroem Tr[quadrupol] -14399.890134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 5.008427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33329E-03 rms(broyden)= 0.33260E-03 rms(prec ) = 0.43493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 10.9011 9.6185 4.5385 2.3097 2.3097 1.7182 1.7182 1.3627 1.3627 1.2535 1.2535 1.1437 0.8755 0.6459 0.6459 0.7586 0.6734 0.0750 0.6013 0.5442 0.5442 0.5173 0.4017 0.1764 0.1712 0.1654 0.1662 0.3724 0.3636 0.3342 0.3086 0.3086 0.2968 0.2809 0.2707 0.2699 0.2332 0.2489 0.2438 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66029180 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.56935351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01931753 PAW double counting = 61963.29042875 -60342.58016339 entropy T*S EENTRO = 0.00180540 eigenvalues EBANDS = -2595.13031052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69188106 eV energy without entropy = -417.69368645 energy(sigma->0) = -417.69248286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.4731327E-04 (-0.7919447E-07) number of electron 674.0000015 magnetization 0.0017991 augmentation part 200.1764534 magnetization 0.0013302 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.104027 electrons x Angstroem Tr[quadrupol] -14399.914465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 5.296175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27778E-03 rms(broyden)= 0.27696E-03 rms(prec ) = 0.35511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 10.9543 9.5936 4.6544 2.3398 2.3398 1.7633 1.7633 1.3433 1.3433 1.3042 1.3042 1.1483 0.9125 0.6421 0.6421 0.7341 0.7341 0.6870 0.5549 0.5549 0.5268 0.0794 0.4168 0.4041 0.1764 0.1712 0.1653 0.1661 0.3620 0.3620 0.3306 0.3089 0.3089 0.2957 0.2808 0.2711 0.2696 0.2334 0.2489 0.2437 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94804250 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.76367101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01960729 PAW double counting = 61963.23989136 -60342.52954778 entropy T*S EENTRO = 0.00180724 eigenvalues EBANDS = -2595.22416086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69192837 eV energy without entropy = -417.69373561 energy(sigma->0) = -417.69253078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3081 total energy-change (2. order) :-0.4000813E-04 (-0.4925494E-07) number of electron 674.0000015 magnetization 0.0016531 augmentation part 200.1764706 magnetization 0.0012850 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.103935 electrons x Angstroem Tr[quadrupol] -14399.918113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 5.291466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18644E-03 rms(broyden)= 0.18523E-03 rms(prec ) = 0.21841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 10.6195 10.1986 4.8805 2.4817 2.4817 1.8214 1.8214 1.3485 1.3485 1.4431 1.1237 1.1237 1.0970 0.8167 0.8167 0.6501 0.6501 0.6872 0.5630 0.5630 0.5545 0.0831 0.4842 0.4042 0.1764 0.1713 0.1655 0.1661 0.3660 0.3660 0.3299 0.3159 0.3069 0.2961 0.2961 0.2766 0.2689 0.2334 0.2390 0.2431 0.2493 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94333406 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.85189988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01969020 PAW double counting = 61963.22470667 -60342.51445657 entropy T*S EENTRO = 0.00180455 eigenvalues EBANDS = -2595.13125030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69196838 eV energy without entropy = -417.69377293 energy(sigma->0) = -417.69256989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3509 total energy-change (2. order) :-0.2681818E-04 (-0.7084952E-07) number of electron 674.0000015 magnetization -0.0004872 augmentation part 200.1764934 magnetization -0.0008177 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.103729 electrons x Angstroem Tr[quadrupol] -14399.938675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 5.590491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15694E-03 rms(broyden)= 0.15550E-03 rms(prec ) = 0.17445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 10.8661 9.7491 5.0087 2.7576 2.4641 2.0849 1.4261 1.4261 1.7566 1.5510 1.1792 1.1792 1.0671 0.8796 0.6563 0.6563 0.7717 0.0864 0.6118 0.6118 0.6127 0.5512 0.5512 0.4093 0.1764 0.1712 0.1649 0.1661 0.3861 0.3645 0.3621 0.2067 0.3288 0.3104 0.3104 0.2951 0.2772 0.2715 0.2715 0.2342 0.2500 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24236046 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399536.97282078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01986542 PAW double counting = 61963.22063935 -60342.51059247 entropy T*S EENTRO = 0.00180787 eigenvalues EBANDS = -2595.30935793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69199520 eV energy without entropy = -417.69380306 energy(sigma->0) = -417.69259782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2853 total energy-change (2. order) :-0.4168978E-05 (-0.2635556E-07) number of electron 674.0000015 magnetization -0.0004872 augmentation part 200.1764934 magnetization -0.0008177 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.103624 electrons x Angstroem Tr[quadrupol] -14399.956440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction 5.893961 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.54583101 Ewald energy TEWEN = 349677.66546957 -Hartree energ DENC = -399537.01862152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01987624 PAW double counting = 61963.20152896 -60342.49151031 entropy T*S EENTRO = 0.00180577 eigenvalues EBANDS = -2595.56701241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69199936 eV energy without entropy = -417.69380514 energy(sigma->0) = -417.69260129 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9481 2 -73.9470 3 -73.9496 4 -73.9425 5 -73.9425 6 -73.9256 7 -73.9432 8 -73.9420 9 -73.9269 10 -73.9418 11 -73.9430 12 -73.9431 13 -73.9264 14 -73.9411 15 -73.9415 16 -73.9236 17 -74.4605 18 -74.4536 19 -74.4641 20 -74.4502 21 -74.4588 22 -74.4513 23 -74.4549 24 -74.4266 25 -74.4593 26 -74.4632 27 -74.4501 28 -74.4321 29 -74.4737 30 -74.4669 31 -74.4275 32 -74.4682 33 -74.4443 34 -74.4342 35 -74.4563 36 -74.4437 37 -74.4396 38 -74.4463 39 -74.4464 40 -74.4398 41 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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) -37.65048 E6 (eV) : -19.8932 E8 (eV) : -17.7572 % 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 385293.04555384537.03338************ -201.61511 308.53981 149.05035 Hartree395455.88849394865.38930************ -78.83519 211.41475 182.36360 E(xc) -2991.07696 -2991.79191 -3010.66176 -0.49868 0.35476 -0.20984 Local ************************798756.67821 253.63899 -512.99991 -341.08108 n-local 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of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.582E+00 -.253E-01 0.286E+04 0.587E+00 0.298E-01 -.286E+04 -.107E-01 0.252E-03 -.108E+01 0.432E-03 0.491E-03 -.213E-02 -.176E+00 -.250E+00 0.286E+04 0.174E+00 0.260E+00 -.286E+04 0.826E-03 -.123E-01 -.108E+01 -.220E-03 -.308E-03 -.256E-02 -.354E+00 -.426E+00 0.287E+04 0.348E+00 0.427E+00 -.286E+04 0.976E-02 0.497E-02 -.109E+01 -.127E-05 0.839E-03 -.239E-02 -.188E+00 -.488E+00 0.287E+04 0.181E+00 0.495E+00 -.287E+04 0.528E-02 -.371E-02 -.114E+01 -.899E-03 0.422E-03 -.166E-02 -.624E+00 -.200E+00 0.286E+04 0.618E+00 0.175E+00 -.286E+04 0.379E-02 0.246E-01 -.110E+01 -.398E-03 -.186E-03 -.196E-02 -.144E+01 -.509E+00 0.287E+04 0.137E+01 0.483E+00 -.286E+04 0.638E-01 0.279E-01 -.112E+01 -.217E-03 -.111E-02 -.101E-02 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-.159E+01 0.339E-07 -.280E-03 0.213E-02 ----------------------------------------------------------------------------------------------- -.140E+02 0.625E+01 0.276E+02 0.412E-12 -.114E-12 0.180E-10 0.140E+02 -.625E+01 -.273E+02 -.303E-03 -.529E-03 -.288E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08500 6.40087 29.04206 -0.005413 0.005325 -0.095619 9.69955 8.80050 29.04188 -0.001103 -0.002843 -0.098543 8.31409 6.40090 29.04198 0.003996 0.006253 -0.095123 6.92773 8.80113 29.03986 -0.002145 0.003536 -0.118900 12.47089 3.99986 29.04319 -0.002409 -0.000575 -0.083027 11.08441 1.59950 29.04026 -0.007649 0.000797 -0.114078 9.69954 3.99981 29.04015 -0.000621 -0.002178 -0.115934 2.76984 1.59980 29.04299 -0.004039 0.003342 -0.088269 15.24283 8.80204 29.04042 -0.001892 0.009590 -0.110682 13.85683 6.40115 29.04277 -0.003242 0.004848 -0.083406 12.47134 8.80108 29.04040 0.000909 0.003801 -0.112231 5.54204 6.40112 29.04247 -0.000016 0.006028 -0.085699 8.31465 1.59930 29.04022 0.006733 -0.001103 -0.114631 6.92834 3.99998 29.04251 0.002540 0.001315 -0.087864 5.54233 1.59932 29.04290 0.000702 -0.001036 -0.085682 4.15587 4.00011 29.04192 -0.003725 0.001847 -0.093261 12.47111 7.19904 2.27171 0.000439 -0.012810 0.047548 11.08641 4.80038 2.27129 0.009010 -0.000656 0.043835 9.69981 7.19997 2.27427 0.002853 -0.005416 0.073265 2.77279 4.79781 2.27873 0.018733 -0.017991 0.108978 11.08449 9.60045 2.27151 -0.006444 -0.004071 0.044636 4.15509 2.40206 2.27780 -0.007846 0.014244 0.099302 8.31491 9.60098 2.27071 0.009123 0.000014 0.037243 1.38941 2.40207 2.27539 0.040618 0.017747 0.075489 8.31419 4.80068 2.27032 0.002999 0.001543 0.037672 6.92864 7.20044 2.27076 0.005420 -0.002405 0.044317 5.53937 4.79841 2.27563 -0.018177 -0.014264 0.083720 4.15605 7.19647 2.27252 -0.000221 -0.035439 0.057764 9.70098 2.39841 2.27113 0.012280 -0.008971 0.042077 13.85795 9.60146 2.27100 0.005096 0.001935 0.040245 6.92441 2.40088 2.27240 -0.028679 0.009833 0.052824 11.08576 0.00028 2.27006 0.005930 0.004756 0.031785 5.53217 3.19756 4.53867 0.004885 0.001605 0.041640 4.15847 5.58861 4.54460 0.003492 0.004169 0.050221 2.78353 3.20152 4.55477 -0.005888 -0.003863 0.044991 12.47177 5.59609 4.52748 -0.001913 0.000028 0.045580 6.93388 0.79616 4.52039 0.001307 0.003124 0.036002 11.09015 7.99587 4.52425 0.004452 0.004594 0.033392 4.15741 0.79065 4.52519 -0.000548 0.000241 0.044623 13.86246 7.99688 4.51911 0.001469 0.002068 0.034782 9.70123 5.59214 4.52739 -0.002016 -0.006355 0.035845 8.32017 3.18857 4.51362 -0.001590 -0.002100 0.028991 6.93249 5.59966 4.52013 0.001744 0.000118 0.037101 11.09041 3.19246 4.52051 -0.002302 -0.001843 0.039934 8.31392 7.99574 4.52541 -0.006072 0.002271 0.034680 1.38442 0.79704 4.51968 -0.001346 0.000357 0.035769 5.54039 7.99981 4.51647 -0.001194 0.000880 0.034011 9.70230 0.79432 4.53016 0.001913 0.002207 0.028799 6.95513 3.98587 6.77952 -0.010961 0.001620 -0.000107 5.55433 1.56587 6.81501 -0.003569 0.005236 0.010219 4.15734 3.98149 6.88212 -0.007379 0.002310 -0.050095 8.32113 1.58485 6.83450 0.000206 -0.001563 0.003299 5.55711 6.40784 6.81194 -0.007802 -0.009648 0.013754 15.24685 8.79132 6.82690 0.001384 0.003980 -0.002809 13.84973 6.40444 6.82049 0.004345 -0.005420 0.004439 12.47688 8.78759 6.82437 -0.002450 0.001424 -0.003731 2.76490 1.56685 6.81834 0.003418 0.008077 0.010580 12.45343 3.99037 6.82161 0.005597 -0.001006 0.005052 11.08720 1.58694 6.82725 -0.004350 -0.001499 0.002179 9.70629 3.98788 6.82933 0.002794 0.002562 -0.000069 9.70334 8.78221 6.82563 -0.004366 -0.000075 -0.003112 8.32133 6.39017 6.83855 -0.000834 0.001104 0.010919 6.93140 8.78786 6.82333 0.000274 -0.001890 -0.004822 11.08514 6.39046 6.82807 -0.002768 -0.000799 -0.003707 7.24559 3.38876 9.58691 0.077581 -0.003662 -0.113515 7.24202 4.90943 9.22882 0.122072 0.103532 -0.241753 5.18183 4.14849 9.38114 -0.175031 -0.013951 -0.133978 3.79737 4.92840 9.32043 -0.046329 -0.002640 0.019657 6.76629 4.22748 9.75810 -0.327429 -0.083752 -0.760036 4.21086 4.06430 9.12216 -0.082261 0.003720 0.055547 8.49429 4.47849 11.75096 0.497653 0.227038 0.183258 6.45237 5.72301 12.46822 0.073177 0.223909 -0.280836 7.07096 4.49714 12.00351 -0.143121 -0.453104 1.335552 ----------------------------------------------------------------------------------- total drift: 0.000102 0.000276 -0.001196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3424756073 eV energy without entropy= -455.3442813813 energy(sigma->0) = -455.34307753 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.215 7.203 7.794 9 0.376 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.376 0.215 7.204 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.274 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.838 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.152 0.615 0.350 2.118 66 1.144 0.627 0.346 2.118 67 1.133 0.719 0.333 2.185 68 1.168 0.623 0.349 2.140 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.523 0.695 0.115 1.332 -------------------------------------------------- tot 29.44 21.50 462.34 513.28 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): 5849.091 User time (sec): 4801.078 System time (sec): 1048.012 Elapsed time (sec): 5861.963 Maximum memory used (kb): 209244. Average memory used (kb): N/A Minor page faults: 580340 Major page faults: 6 Voluntary context switches: 3467