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 2024.10.15 15:48:12 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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.81 2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.417 0.667 0.999- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.80 26 2.80 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.80 23 2.80 26 2.80 5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.80 24 2.80 20 2.81 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.82 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.80 18 2.81 29 2.81 8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.81 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.81 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.81 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.80 29 2.80 31 2.81 14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.81 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.81 22 2.81 20 2.81 17 0.750 0.750 0.078- 38 2.75 40 2.75 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.78 20 2.78 10 2.80 1 2.80 11 2.81 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 2.78 5 2.80 1 2.80 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.81 1 2.81 2 2.81 20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.76 28 2.77 18 2.78 17 2.78 16 2.81 5 2.81 10 2.82 21 0.500 1.000 0.078- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 2 2.80 15 2.80 11 2.80 22 0.250 0.251 0.079- 33 2.75 39 2.76 20 2.76 24 2.76 35 2.76 27 2.76 31 2.77 23 2.77 21 2.78 16 2.81 8 2.81 15 2.81 23 0.250 0.000 0.078- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.80 8 2.80 4 2.80 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.82 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 3 2.80 14 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.75 45 2.76 43 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.76 31 2.77 26 2.78 25 2.78 16 2.81 14 2.81 12 2.81 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.75 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.81 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 31 2.76 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.76 20 2.76 36 2.77 24 2.77 39 2.77 44 2.78 46 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 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 2.75 31 2.75 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 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 0.083 0.156- 21 2.75 23 2.75 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.76 48 2.77 49 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 2.75 27 2.75 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.75 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 2.80 59 2.81 45 0.334 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 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 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.60 60 2.75 52 2.76 62 2.76 42 2.77 33 2.77 43 2.78 53 2.79 51 2.80 50 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 57 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.236- 68 2.65 67 2.72 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 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 62 2.76 54 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.918 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 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 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 2.77 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.77 52 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 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 2.80 44 2.80 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 2.76 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 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 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.351 0.331- 69 0.99 66 1.62 67 2.21 66 0.396 0.513 0.316- 69 1.02 65 1.62 67 2.23 49 2.60 67 0.251 0.431 0.323- 70 1.01 69 1.56 68 1.58 65 2.21 66 2.23 51 2.72 68 0.086 0.509 0.321- 70 0.97 67 1.58 51 2.65 69 0.385 0.438 0.333- 65 0.99 66 1.02 67 1.56 70 0.168 0.421 0.314- 68 0.97 67 1.01 71 0.528 0.470 0.404- 72 0.285 0.597 0.430- 73 0.402 0.468 0.419- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666659220 0.666799160 0.999288000 0.416756450 0.916695760 0.999283120 0.416761980 0.666791720 0.999301180 0.166718660 0.916761730 0.999195970 0.916664360 0.416679780 0.999289790 0.916578030 0.166635260 0.999175330 0.666734910 0.416715080 0.999197490 0.166660970 0.166705980 0.999284750 0.916608830 0.916977920 0.999209270 0.916621290 0.666916370 0.999297020 0.666733280 0.916776120 0.999200130 0.166689700 0.666880740 0.999314790 0.666961170 0.166644910 0.999185190 0.416869480 0.416713870 0.999309470 0.416887500 0.166659580 0.999295290 0.166723690 0.416754970 0.999214430 0.750169070 0.749776870 0.078484520 0.750177560 0.500144010 0.078458380 0.500151090 0.749961680 0.078653260 0.000762130 0.499572930 0.078884790 0.499945190 0.999993580 0.078463770 0.249628300 0.250565540 0.078812470 0.250252960 0.000066860 0.078425320 0.000662020 0.250506010 0.078671950 0.500061320 0.500210440 0.078438480 0.250240930 0.750004640 0.078457560 0.249753020 0.499685960 0.078757350 0.000495260 0.749188540 0.078575350 0.750436300 0.249734600 0.078455570 0.750183650 0.000166590 0.078463640 0.499351810 0.250313470 0.078547400 0.999985420 0.000198690 0.078423430 0.332724460 0.333165750 0.156161340 0.084300160 0.582045590 0.156390860 0.084523870 0.333509250 0.156615060 0.833747140 0.582908720 0.155795470 0.584146880 0.083028980 0.155583070 0.584108080 0.832897040 0.155701600 0.333991990 0.082523680 0.155710150 0.834140130 0.832922050 0.155561090 0.584019130 0.582498030 0.155820110 0.584522390 0.332219350 0.155403110 0.333891410 0.583162150 0.155625120 0.834250500 0.332585780 0.155574970 0.333662130 0.832866770 0.155755990 0.083535910 0.083108250 0.155542910 0.083359920 0.833191620 0.155498570 0.833937260 0.082829040 0.155925540 0.419962900 0.415285940 0.233526730 0.419673360 0.163175080 0.234453130 0.168161420 0.414598540 0.236434520 0.668272490 0.165124810 0.235133280 0.167878080 0.667231390 0.234453710 0.917665590 0.915662690 0.234876130 0.916064210 0.666924240 0.234665800 0.668015770 0.915243640 0.234767970 0.168051240 0.163301250 0.234515890 0.915829810 0.415645170 0.234640350 0.917626210 0.165306540 0.234865260 0.668034840 0.415395780 0.234942850 0.418113160 0.914711110 0.234809310 0.418025070 0.665564140 0.235303060 0.167813510 0.915283390 0.234748490 0.667320840 0.665607080 0.234898020 0.476163400 0.350628610 0.331046590 0.396356470 0.513167990 0.316477090 0.250554910 0.430966800 0.323113700 0.085955560 0.509414280 0.321028060 0.385022880 0.438299610 0.332797970 0.168014140 0.420745380 0.313931180 0.527797670 0.470065730 0.404299850 0.285018490 0.596923830 0.429668800 0.402025210 0.468384950 0.418704230 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66665922 0.66679916 0.99928800 0.41675645 0.91669576 0.99928312 0.41676198 0.66679172 0.99930118 0.16671866 0.91676173 0.99919597 0.91666436 0.41667978 0.99928979 0.91657803 0.16663526 0.99917533 0.66673491 0.41671508 0.99919749 0.16666097 0.16670598 0.99928475 0.91660883 0.91697792 0.99920927 0.91662129 0.66691637 0.99929702 0.66673328 0.91677612 0.99920013 0.16668970 0.66688074 0.99931479 0.66696117 0.16664491 0.99918519 0.41686948 0.41671387 0.99930947 0.41688750 0.16665958 0.99929529 0.16672369 0.41675497 0.99921443 0.75016907 0.74977687 0.07848452 0.75017756 0.50014401 0.07845838 0.50015109 0.74996168 0.07865326 0.00076213 0.49957293 0.07888479 0.49994519 0.99999358 0.07846377 0.24962830 0.25056554 0.07881247 0.25025296 0.00006686 0.07842532 0.00066202 0.25050601 0.07867195 0.50006132 0.50021044 0.07843848 0.25024093 0.75000464 0.07845756 0.24975302 0.49968596 0.07875735 0.00049526 0.74918854 0.07857535 0.75043630 0.24973460 0.07845557 0.75018365 0.00016659 0.07846364 0.49935181 0.25031347 0.07854740 0.99998542 0.00019869 0.07842343 0.33272446 0.33316575 0.15616134 0.08430016 0.58204559 0.15639086 0.08452387 0.33350925 0.15661506 0.83374714 0.58290872 0.15579547 0.58414688 0.08302898 0.15558307 0.58410808 0.83289704 0.15570160 0.33399199 0.08252368 0.15571015 0.83414013 0.83292205 0.15556109 0.58401913 0.58249803 0.15582011 0.58452239 0.33221935 0.15540311 0.33389141 0.58316215 0.15562512 0.83425050 0.33258578 0.15557497 0.33366213 0.83286677 0.15575599 0.08353591 0.08310825 0.15554291 0.08335992 0.83319162 0.15549857 0.83393726 0.08282904 0.15592554 0.41996290 0.41528594 0.23352673 0.41967336 0.16317508 0.23445313 0.16816142 0.41459854 0.23643452 0.66827249 0.16512481 0.23513328 0.16787808 0.66723139 0.23445371 0.91766559 0.91566269 0.23487613 0.91606421 0.66692424 0.23466580 0.66801577 0.91524364 0.23476797 0.16805124 0.16330125 0.23451589 0.91582981 0.41564517 0.23464035 0.91762621 0.16530654 0.23486526 0.66803484 0.41539578 0.23494285 0.41811316 0.91471111 0.23480931 0.41802507 0.66556414 0.23530306 0.16781351 0.91528339 0.23474849 0.66732084 0.66560708 0.23489802 0.47616340 0.35062861 0.33104659 0.39635647 0.51316799 0.31647709 0.25055491 0.43096680 0.32311370 0.08595556 0.50941428 0.32102806 0.38502288 0.43829961 0.33279797 0.16801414 0.42074538 0.31393118 0.52779767 0.47006573 0.40429985 0.28501849 0.59692383 0.42966880 0.40202521 0.46838495 0.41870423 position of ions in cartesian coordinates (Angst): 11.08755190 6.40229683 29.03172470 9.70219418 8.80168829 29.03158293 8.31692495 6.40222540 29.03210761 6.93041591 8.80232171 29.02905101 12.47280961 4.00076634 29.03177671 11.08574318 1.59995462 29.02845137 9.70206247 4.00110528 29.02909517 2.77187977 1.60063364 29.03163028 15.24557167 8.80439746 29.02943741 13.85950612 6.40342223 29.03198676 12.47410777 8.80245987 29.02917187 5.54489206 6.40308013 29.03250302 8.31831951 1.60004728 29.02873783 6.93182273 4.00109366 29.03234846 5.54585907 1.60018813 29.03193650 4.15870921 4.00148828 29.02958732 12.47340004 7.19901039 2.28016446 11.08966689 4.80215124 2.27940503 9.70250018 7.20078485 2.28506676 2.77780721 4.79666799 2.29179326 11.08625672 9.60147540 2.27956162 4.15660154 2.40581431 2.28969219 2.77490017 0.00064196 2.27844455 1.39600729 2.40524273 2.28560975 8.31702140 4.80278907 2.27882688 6.93200938 7.20119733 2.27938120 5.53897088 4.79775325 2.28809082 4.15858010 7.19336152 2.28280329 9.70440347 2.39783601 2.27932339 8.31813459 0.00159952 2.27955784 6.92386378 2.40339405 2.28199127 11.08783977 0.00190773 2.27838964 5.53577049 3.19890329 4.53686328 4.16116806 5.58853229 4.54353139 2.78589954 3.20220142 4.55004494 12.47499650 5.59681967 4.52623387 6.93664504 0.79720583 4.52006314 11.09307095 7.99709178 4.52350672 4.16040168 0.79235417 4.52375512 13.86528993 7.99733191 4.51942457 9.70401039 5.59287641 4.52694973 8.32218263 3.18981639 4.51483487 6.93455088 5.59925298 4.52128480 11.09292450 3.19333469 4.51982782 8.31623395 7.99680114 4.52508688 1.38686071 0.79796694 4.51889640 5.54295917 7.99992020 4.51760821 9.70493764 0.79528610 4.53001272 6.95820351 3.98738334 6.78451431 5.55742947 1.56673157 6.81142846 4.16269512 3.98078324 6.86899262 8.32443139 1.58545198 6.83118846 5.56001133 6.40644691 6.81144531 15.24999695 8.79176923 6.82371763 13.85337345 6.40349779 6.81760704 12.47983138 8.78774571 6.82057532 2.76841960 1.56794300 6.81325179 12.45782172 3.99083250 6.81686766 11.08999856 1.58719687 6.82340183 9.70916119 3.98843797 6.82565601 9.70623408 8.78263260 6.82177635 8.32412367 6.39043874 6.83612098 6.93435930 8.78812737 6.82000938 11.08827898 6.39085103 6.82435359 7.22286816 3.36657359 9.61770127 7.23908563 4.92720146 9.19442218 5.16692013 4.13794369 9.38723170 3.77689328 4.89116008 9.32663883 6.69840213 4.20834994 9.66858308 4.19513694 4.03980235 9.12045736 8.45742585 4.51335352 11.74588501 6.46898889 5.73138626 12.48291415 7.05368184 4.49721545 12.16436697 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4216723E+04 (-0.2538166E+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 241, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14402.219443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001931 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65411331 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399886.09640945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72448287 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00304935 eigenvalues EBANDS = 2457.74736618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.72272719 eV energy without entropy = 4216.71967784 energy(sigma->0) = 4216.72171074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4322498E+04 (-0.3927752E+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 241, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14402.219443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001931 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65411331 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399886.09640945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72448287 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00209345 eigenvalues EBANDS = -1864.74518124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.77496303 eV energy without entropy = -105.77286958 energy(sigma->0) = -105.77426521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3214567E+03 (-0.3006905E+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 241, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14402.219443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001931 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65411331 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399886.09640945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72448287 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01374784 eigenvalues EBANDS = -2186.21768744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.23162795 eV energy without entropy = -427.24537579 energy(sigma->0) = -427.23621056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8481614E+01 (-0.8386877E+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 241, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14402.219443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001931 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65411331 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399886.09640945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72448287 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01537085 eigenvalues EBANDS = -2194.70092484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71324233 eV energy without entropy = -435.72861318 energy(sigma->0) = -435.71836595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2812971E+00 (-0.2806591E+00) number of electron 674.0000013 magnetization 69.8804351 augmentation part 188.3699342 magnetization 53.6088077 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14402.219443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10065E+02 rms(broyden)= 0.10064E+02 rms(prec ) = 0.10139E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65411331 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399886.09640945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72448287 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01530639 eigenvalues EBANDS = -2194.98215747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.99453942 eV energy without entropy = -436.00984581 energy(sigma->0) = -435.99964155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4945823E+02 (-0.1102450E+02) number of electron 674.0000014 magnetization 66.9384098 augmentation part 199.3083049 magnetization 49.6433479 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.708939 electrons x Angstroem Tr[quadrupol] -14387.484564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014703 eV added-field ion interaction 8.611672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71390E+01 rms(broyden)= 0.71384E+01 rms(prec ) = 0.75244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24915096 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399029.37218894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.90211611 PAW double counting = 52158.93447125 -50450.99296929 entropy T*S EENTRO = 0.00558770 eigenvalues EBANDS = -2926.10067419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.53630518 eV energy without entropy = -386.54189287 energy(sigma->0) = -386.53816774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.3039670E+03 (-0.3178768E+02) number of electron 674.0000012 magnetization 65.2538647 augmentation part 184.6050451 magnetization 45.0860311 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -5.437277 electrons x Angstroem Tr[quadrupol] -14410.717152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.864890 eV added-field ion interaction -98.493510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13173E+02 rms(broyden)= 0.13173E+02 rms(prec ) = 0.17231E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6757 1.1533 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1254.29378232 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399945.05525456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.43890634 PAW double counting = 56564.31877648 -54893.19743410 entropy T*S EENTRO = -0.01049551 eigenvalues EBANDS = -2160.12974205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -690.50325986 eV energy without entropy = -690.49276435 energy(sigma->0) = -690.49976136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.1757142E+03 (-0.1178860E+02) number of electron 674.0000014 magnetization 62.6604955 augmentation part 196.6612405 magnetization 49.9675003 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.184006 electrons x Angstroem Tr[quadrupol] -14409.624430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.296583 eV added-field ion interaction 105.175822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92739E+01 rms(broyden)= 0.92736E+01 rms(prec ) = 0.10926E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 1.4950 0.3668 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1458.53142155 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399613.00485898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.70792973 PAW double counting = 58750.62537529 -57105.81782137 entropy T*S EENTRO = -0.02335957 eigenvalues EBANDS = -2494.64595928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -514.78907141 eV energy without entropy = -514.76571184 energy(sigma->0) = -514.78128489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) : 0.1195891E+03 (-0.6921628E+01) number of electron 674.0000014 magnetization 60.4432879 augmentation part 202.0180798 magnetization 47.8693438 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.417050 electrons x Angstroem Tr[quadrupol] -14386.577796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005088 eV added-field ion interaction 15.020537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47467E+01 rms(broyden)= 0.47466E+01 rms(prec ) = 0.58356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 1.7948 0.5696 0.4206 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.66763020 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -398983.28533262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.65348398 PAW double counting = 61380.71028355 -59763.96660230 entropy T*S EENTRO = 0.00136285 eigenvalues EBANDS = -2890.81901025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.19998337 eV energy without entropy = -395.20134622 energy(sigma->0) = -395.20043765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.4737383E+01 (-0.4003829E+01) number of electron 674.0000014 magnetization 58.8250646 augmentation part 200.6919153 magnetization 43.9239947 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.336061 electrons x Angstroem Tr[quadrupol] -14398.092688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052222 eV added-field ion interaction -44.133490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43804E+01 rms(broyden)= 0.43798E+01 rms(prec ) = 0.60082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 1.9629 0.6902 0.3557 0.3557 0.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46647028 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399334.95655078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17708616 PAW double counting = 61769.46913729 -60145.34168011 entropy T*S EENTRO = -0.00764068 eigenvalues EBANDS = -2484.10762356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.46260018 eV energy without entropy = -390.45495950 energy(sigma->0) = -390.46005329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.7692292E+01 (-0.2271839E+01) number of electron 674.0000014 magnetization 56.7878854 augmentation part 200.3151245 magnetization 41.5870228 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.745724 electrons x Angstroem Tr[quadrupol] -14407.702887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016269 eV added-field ion interaction 26.858102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50209E+01 rms(broyden)= 0.50205E+01 rms(prec ) = 0.67890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.2852 0.7995 0.4093 0.4093 0.1430 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.49401534 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399521.25238777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10842108 PAW double counting = 62229.65835062 -60606.82351251 entropy T*S EENTRO = 0.01189592 eigenvalues EBANDS = -2377.18987583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.15489195 eV energy without entropy = -398.16678786 energy(sigma->0) = -398.15885725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9932 total energy-change (2. order) : 0.1956440E+02 (-0.7824800E+00) number of electron 674.0000014 magnetization 56.1715352 augmentation part 200.5198585 magnetization 41.8144953 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.955094 electrons x Angstroem Tr[quadrupol] -14401.550916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026686 eV added-field ion interaction 31.549185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30450E+01 rms(broyden)= 0.30449E+01 rms(prec ) = 0.37377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.0192 0.7347 0.7347 0.3339 0.3339 0.1386 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.17468026 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399413.77346761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69110127 PAW double counting = 63094.88259195 -61481.93291060 entropy T*S EENTRO = 0.00580794 eigenvalues EBANDS = -2458.47649758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.59049316 eV energy without entropy = -378.59630110 energy(sigma->0) = -378.59242914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9988 total energy-change (2. order) : 0.2648552E+01 (-0.2482222E+00) number of electron 674.0000014 magnetization 55.5693599 augmentation part 200.9166537 magnetization 39.7229547 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.908025 electrons x Angstroem Tr[quadrupol] -14399.154127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024121 eV added-field ion interaction 21.866799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24088E+01 rms(broyden)= 0.24088E+01 rms(prec ) = 0.31335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 2.0136 0.6636 0.6636 0.3650 0.3650 0.3437 0.1404 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.49486045 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399358.04248959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93931991 PAW double counting = 62516.35431382 -60897.97397968 entropy T*S EENTRO = -0.00071215 eigenvalues EBANDS = -2507.55145543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.94194146 eV energy without entropy = -375.94122931 energy(sigma->0) = -375.94170408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.7345466E+00 (-0.1371010E+00) number of electron 674.0000014 magnetization 54.4228358 augmentation part 200.9832197 magnetization 38.6924800 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.783557 electrons x Angstroem Tr[quadrupol] -14397.140556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017961 eV added-field ion interaction 21.207220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15595E+01 rms(broyden)= 0.15595E+01 rms(prec ) = 0.18755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5732 2.0555 0.6185 0.6185 0.5519 0.3689 0.3689 0.1394 0.1999 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.84144009 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399316.61929989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.92991867 PAW double counting = 62437.33167666 -60817.95786639 entropy T*S EENTRO = -0.01137185 eigenvalues EBANDS = -2546.56009336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20739485 eV energy without entropy = -375.19602301 energy(sigma->0) = -375.20360424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.2644152E+01 (-0.1109931E+00) number of electron 674.0000014 magnetization 52.4381996 augmentation part 200.9991254 magnetization 36.4379843 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.644949 electrons x Angstroem Tr[quadrupol] -14395.361126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012169 eV added-field ion interaction 23.228571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11546E+01 rms(broyden)= 0.11545E+01 rms(prec ) = 0.12395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 2.0568 0.6895 0.6895 0.6950 0.6950 0.3499 0.3499 0.1396 0.1896 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.86858456 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399280.12682690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89271248 PAW double counting = 62567.02611606 -60948.87832290 entropy T*S EENTRO = -0.00535149 eigenvalues EBANDS = -2583.46666036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85154734 eV energy without entropy = -377.84619585 energy(sigma->0) = -377.84976351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.5763619E+01 (-0.1210012E+00) number of electron 674.0000014 magnetization 50.3093235 augmentation part 200.8075061 magnetization 35.3460179 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.551169 electrons x Angstroem Tr[quadrupol] -14395.462895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008887 eV added-field ion interaction 19.851002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16574E+01 rms(broyden)= 0.16574E+01 rms(prec ) = 0.20419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6247 1.8314 0.9948 0.9948 0.7440 0.7440 0.3428 0.3428 0.3421 0.1396 0.1855 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.49429681 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399308.93825594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04341135 PAW double counting = 62619.36310343 -61001.26285291 entropy T*S EENTRO = -0.02005384 eigenvalues EBANDS = -2554.13301666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61516655 eV energy without entropy = -383.59511271 energy(sigma->0) = -383.60848193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.2806007E+01 (-0.1106023E+00) number of electron 674.0000014 magnetization 48.3156316 augmentation part 200.4680680 magnetization 32.9346403 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.321864 electrons x Angstroem Tr[quadrupol] -14397.554907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003031 eV added-field ion interaction 11.592304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14847E+01 rms(broyden)= 0.14847E+01 rms(prec ) = 0.19344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 1.6808 1.6808 0.7269 0.7269 0.8192 0.6337 0.3462 0.3462 0.1396 0.2449 0.1909 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.24145570 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399385.03299708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76656314 PAW double counting = 62467.94419129 -60847.31749204 entropy T*S EENTRO = -0.00639727 eigenvalues EBANDS = -2473.85469828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.42117332 eV energy without entropy = -386.41477605 energy(sigma->0) = -386.41904090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.2486543E+01 (-0.9145180E-01) number of electron 674.0000014 magnetization 45.1536700 augmentation part 200.2292076 magnetization 29.8864850 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.221195 electrons x Angstroem Tr[quadrupol] -14399.855162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001431 eV added-field ion interaction 6.646687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11267E+01 rms(broyden)= 0.11267E+01 rms(prec ) = 0.14525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.9441 1.9441 0.9974 0.7103 0.7103 0.6931 0.3501 0.3501 0.3254 0.1396 0.2342 0.1950 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29743768 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399446.82409843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68141235 PAW double counting = 62450.86001279 -60829.47276921 entropy T*S EENTRO = -0.01112100 eigenvalues EBANDS = -2408.27679168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90771630 eV energy without entropy = -388.89659529 energy(sigma->0) = -388.90400929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.4553410E+01 (-0.1437304E+00) number of electron 674.0000014 magnetization 42.3221017 augmentation part 200.1605819 magnetization 28.0329771 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.139500 electrons x Angstroem Tr[quadrupol] -14402.022070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction 3.775602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72849E+00 rms(broyden)= 0.72846E+00 rms(prec ) = 0.87473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 2.1164 2.1164 1.0994 0.7247 0.7247 0.6984 0.4721 0.3529 0.3529 0.3348 0.1396 0.2277 0.1946 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42721488 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399493.55843954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.09384331 PAW double counting = 62433.31742200 -60811.95939040 entropy T*S EENTRO = -0.01434225 eigenvalues EBANDS = -2359.60563554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.46112633 eV energy without entropy = -393.44678408 energy(sigma->0) = -393.45634558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.3502046E+01 (-0.8756061E-01) number of electron 674.0000014 magnetization 39.8038189 augmentation part 200.3075358 magnetization 26.5886994 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.158053 electrons x Angstroem Tr[quadrupol] -14402.489930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000731 eV added-field ion interaction 7.578747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69015E+00 rms(broyden)= 0.69014E+00 rms(prec ) = 0.80194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.1757 2.1757 1.0549 0.7583 0.7583 0.8352 0.4517 0.4517 0.3489 0.3489 0.2940 0.1396 0.2267 0.1947 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23019800 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399488.36614710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.56486995 PAW double counting = 62418.62053970 -60798.02236364 entropy T*S EENTRO = -0.02082088 eigenvalues EBANDS = -2368.80764932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.96317207 eV energy without entropy = -396.94235119 energy(sigma->0) = -396.95623177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.2353612E+01 (-0.7304419E-01) number of electron 674.0000014 magnetization 36.9638237 augmentation part 200.4120386 magnetization 24.7978143 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.160739 electrons x Angstroem Tr[quadrupol] -14402.573137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction 8.187101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70955E+00 rms(broyden)= 0.70955E+00 rms(prec ) = 0.83621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 2.3675 2.1675 0.9764 0.9764 0.8018 0.8018 0.5930 0.5930 0.3488 0.3488 0.3349 0.1396 0.2540 0.2266 0.1843 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83852690 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399479.76044683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.09870313 PAW double counting = 62374.21059883 -60753.80805343 entropy T*S EENTRO = -0.02146049 eigenvalues EBANDS = -2378.71285372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31678439 eV energy without entropy = -399.29532390 energy(sigma->0) = -399.30963090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.2456528E+01 (-0.8061432E-01) number of electron 674.0000014 magnetization 32.7131778 augmentation part 200.4102774 magnetization 21.7323557 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.141234 electrons x Angstroem Tr[quadrupol] -14402.919009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction 7.615046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75960E+00 rms(broyden)= 0.75959E+00 rms(prec ) = 0.90715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.9079 2.2743 1.2050 1.2050 0.7377 0.7377 0.7262 0.7262 0.3503 0.3503 0.4175 0.1396 0.2928 0.2314 0.1836 0.1966 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.26664454 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399481.43019839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56272612 PAW double counting = 62313.02407199 -60692.35436618 entropy T*S EENTRO = -0.01673728 eigenvalues EBANDS = -2377.66365420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.77331219 eV energy without entropy = -401.75657491 energy(sigma->0) = -401.76773310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.3076032E+01 (-0.1325301E+00) number of electron 674.0000014 magnetization 27.1243189 augmentation part 200.2864559 magnetization 17.6252382 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.066133 electrons x Angstroem Tr[quadrupol] -14403.698728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 3.171139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81060E+00 rms(broyden)= 0.81059E+00 rms(prec ) = 0.10062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 4.9094 2.2318 1.4180 1.4180 0.7357 0.7357 0.7505 0.6492 0.6492 0.3502 0.3502 0.3579 0.2984 0.1396 0.2268 0.1841 0.1938 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82319280 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399497.83619320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.62733578 PAW double counting = 62211.12532525 -60589.69327631 entropy T*S EENTRO = -0.01610675 eigenvalues EBANDS = -2358.71782285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.84934405 eV energy without entropy = -404.83323730 energy(sigma->0) = -404.84397514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12811 total energy-change (2. order) :-0.2970198E+01 (-0.1753567E+00) number of electron 674.0000014 magnetization 22.4255042 augmentation part 200.1064644 magnetization 15.4224122 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.057643 electrons x Angstroem Tr[quadrupol] -14405.784434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.592026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73323E+00 rms(broyden)= 0.73322E+00 rms(prec ) = 0.86641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 6.0620 2.2893 1.5017 1.5017 0.7435 0.7435 0.7648 0.6712 0.6712 0.3501 0.3501 0.3749 0.3124 0.1396 0.2471 0.2276 0.1838 0.1929 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06005826 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399535.48117150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.42849291 PAW double counting = 62101.82986907 -60479.88632456 entropy T*S EENTRO = -0.02329250 eigenvalues EBANDS = -2316.58537486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.81954197 eV energy without entropy = -407.79624947 energy(sigma->0) = -407.81177780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11970 total energy-change (2. order) :-0.2171830E+01 (-0.8476932E-01) number of electron 674.0000014 magnetization 22.1629303 augmentation part 200.0013647 magnetization 17.3681868 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.201032 electrons x Angstroem Tr[quadrupol] -14407.839730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001182 eV added-field ion interaction -9.039827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60378E+00 rms(broyden)= 0.60377E+00 rms(prec ) = 0.65778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 6.0727 2.2917 1.5037 1.5037 0.7436 0.7436 0.7607 0.6729 0.6729 0.3501 0.3501 0.3741 0.3123 0.1396 0.2451 0.2277 0.1838 0.1928 0.1928 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61117290 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399569.24663732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51911729 PAW double counting = 62009.44718192 -60387.11784652 entropy T*S EENTRO = -0.02374613 eigenvalues EBANDS = -2277.01881572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99137236 eV energy without entropy = -409.96762623 energy(sigma->0) = -409.98345699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.5455863E+00 (-0.3013166E-02) number of electron 674.0000014 magnetization 21.0896824 augmentation part 199.9937375 magnetization 16.4135897 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.224388 electrons x Angstroem Tr[quadrupol] -14407.666087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001473 eV added-field ion interaction -18.123894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60103E+00 rms(broyden)= 0.60103E+00 rms(prec ) = 0.65744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 6.2393 2.3075 1.5115 1.5115 0.7438 0.7438 0.7787 0.6712 0.6712 0.2799 0.2799 0.3501 0.3501 0.3707 0.3067 0.1396 0.2410 0.2274 0.1839 0.1929 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.52681541 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399571.13392247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99133345 PAW double counting = 62004.22390099 -60381.87588791 entropy T*S EENTRO = -0.02307874 eigenvalues EBANDS = -2266.08432057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53695862 eV energy without entropy = -410.51387988 energy(sigma->0) = -410.52926570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.4129810E+00 (-0.3549842E-02) number of electron 674.0000014 magnetization 19.5536727 augmentation part 199.9841452 magnetization 15.4050132 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.245829 electrons x Angstroem Tr[quadrupol] -14408.234641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001768 eV added-field ion interaction -15.454918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58454E+00 rms(broyden)= 0.58454E+00 rms(prec ) = 0.61846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8537 6.3295 2.3166 1.5169 1.5169 0.7430 0.7430 0.7790 0.6713 0.6713 0.4003 0.4003 0.3501 0.3501 0.3721 0.3067 0.1396 0.2448 0.2273 0.1839 0.1930 0.1930 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.19549553 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399577.30676076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59241585 PAW double counting = 61982.06818420 -60359.65281719 entropy T*S EENTRO = -0.02058835 eigenvalues EBANDS = -2262.66407009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94993960 eV energy without entropy = -410.92935124 energy(sigma->0) = -410.94307681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.6782196E+00 (-0.4823569E-02) number of electron 674.0000014 magnetization 17.9484443 augmentation part 199.9811566 magnetization 14.4730911 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.265878 electrons x Angstroem Tr[quadrupol] -14408.930936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -14.335540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56269E+00 rms(broyden)= 0.56269E+00 rms(prec ) = 0.57908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8239 6.3514 2.3183 1.5189 1.5189 0.7427 0.7427 0.7769 0.6718 0.6718 0.4349 0.4349 0.3501 0.3501 0.3724 0.3067 0.1396 0.2445 0.2273 0.1839 0.1929 0.1929 0.1033 0.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.31457367 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399583.62067367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93589798 PAW double counting = 61951.42073343 -60328.92138441 entropy T*S EENTRO = -0.01424103 eigenvalues EBANDS = -2257.58126638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62815918 eV energy without entropy = -411.61391815 energy(sigma->0) = -411.62341217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.7701239E+00 (-0.3998214E-02) number of electron 674.0000014 magnetization 12.7629244 augmentation part 199.9703804 magnetization 9.9020209 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.297459 electrons x Angstroem Tr[quadrupol] -14409.492996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002589 eV added-field ion interaction -14.263354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54873E+00 rms(broyden)= 0.54873E+00 rms(prec ) = 0.56332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 8.1390 2.1771 1.5555 1.5555 1.5023 1.5023 0.7481 0.7481 0.8177 0.6672 0.6672 0.4856 0.4856 0.3503 0.3503 0.3384 0.3044 0.1396 0.2434 0.2273 0.1840 0.1934 0.1934 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.38623906 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399589.53902767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21340441 PAW double counting = 61928.54435700 -60305.98737964 entropy T*S EENTRO = -0.00611423 eigenvalues EBANDS = -2251.84796326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39828311 eV energy without entropy = -412.39216887 energy(sigma->0) = -412.39624503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14149 total energy-change (2. order) :-0.1541507E+01 (-0.2631676E-01) number of electron 674.0000014 magnetization 5.4147509 augmentation part 199.9671080 magnetization 3.5524795 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.414814 electrons x Angstroem Tr[quadrupol] -14410.761592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005034 eV added-field ion interaction -18.652952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47891E+00 rms(broyden)= 0.47891E+00 rms(prec ) = 0.51694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 12.2556 2.2411 2.2411 1.9091 1.1492 1.1492 0.7504 0.7504 0.9037 0.7522 0.7522 0.4983 0.4983 0.3502 0.3502 0.3593 0.3035 0.3035 0.1396 0.2407 0.2273 0.1840 0.1934 0.1934 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.99419559 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399601.44436621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81618081 PAW double counting = 61903.20119542 -60280.82435210 entropy T*S EENTRO = 0.01254067 eigenvalues EBANDS = -2235.53338576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93979036 eV energy without entropy = -413.95233103 energy(sigma->0) = -413.94397059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14520 total energy-change (2. order) :-0.8210258E+00 (-0.2511611E-01) number of electron 674.0000014 magnetization 4.1535243 augmentation part 200.0216058 magnetization 3.6095292 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.522934 electrons x Angstroem Tr[quadrupol] -14412.793911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008000 eV added-field ion interaction -20.394319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38400E+00 rms(broyden)= 0.38399E+00 rms(prec ) = 0.41306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 13.8527 2.2563 2.2563 1.8709 1.1075 1.1075 0.7516 0.7516 0.8424 0.8424 0.7882 0.5484 0.5484 0.3502 0.3502 0.4246 0.3200 0.3100 0.1396 0.2444 0.2444 0.2270 0.1840 0.1934 0.1934 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.24986288 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399613.06410036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89522427 PAW double counting = 61895.40790580 -60273.66045931 entropy T*S EENTRO = 0.00350999 eigenvalues EBANDS = -2221.43096061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76081612 eV energy without entropy = -414.76432611 energy(sigma->0) = -414.76198611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.2711971E+00 (-0.6468252E-02) number of electron 674.0000014 magnetization 3.9226022 augmentation part 200.0162910 magnetization 3.6021873 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.539607 electrons x Angstroem Tr[quadrupol] -14413.325444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008518 eV added-field ion interaction -19.434588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38357E+00 rms(broyden)= 0.38356E+00 rms(prec ) = 0.44267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 15.1668 2.2264 2.2264 1.9053 1.2234 1.2234 0.9518 0.9518 0.7517 0.7517 0.6551 0.6551 0.5563 0.3503 0.3503 0.4539 0.3363 0.3363 0.3013 0.1396 0.2413 0.2273 0.1934 0.1934 0.1840 0.1650 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.20907554 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399614.11684196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60112644 PAW double counting = 61904.44276034 -60282.82285093 entropy T*S EENTRO = 0.00894665 eigenvalues EBANDS = -2221.19243053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03201323 eV energy without entropy = -415.04095988 energy(sigma->0) = -415.03499545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.2824870E+00 (-0.6125843E-02) number of electron 674.0000014 magnetization 2.3800778 augmentation part 199.9916552 magnetization 1.9602213 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.558872 electrons x Angstroem Tr[quadrupol] -14413.230793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009137 eV added-field ion interaction -20.128428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35210E+00 rms(broyden)= 0.35210E+00 rms(prec ) = 0.43721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 18.3802 2.2080 2.2080 1.9505 1.4159 1.4159 1.0488 1.0488 0.7505 0.7505 0.7195 0.7195 0.5533 0.5533 0.4983 0.3502 0.3502 0.3429 0.3163 0.2942 0.1396 0.2386 0.2274 0.1840 0.1933 0.1933 0.1646 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.51461632 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399605.32785751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28098947 PAW double counting = 61920.03274596 -60298.36315992 entropy T*S EENTRO = 0.00463209 eigenvalues EBANDS = -2229.29466781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31450020 eV energy without entropy = -415.31913228 energy(sigma->0) = -415.31604422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.3618970E+00 (-0.6074795E-02) number of electron 674.0000014 magnetization 1.8616070 augmentation part 200.0276422 magnetization 1.7184972 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.585992 electrons x Angstroem Tr[quadrupol] -14412.187687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010046 eV added-field ion interaction -36.840516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35112E+00 rms(broyden)= 0.35112E+00 rms(prec ) = 0.42939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 19.8725 2.2180 2.2180 1.8742 1.4575 1.4575 1.1353 1.1353 0.7509 0.7509 0.7822 0.7822 0.6361 0.4975 0.4975 0.3502 0.3502 0.3839 0.3405 0.3022 0.1396 0.2814 0.2389 0.2273 0.1840 0.1934 0.1934 0.1647 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.80162061 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399584.95239638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75465962 PAW double counting = 61921.36897476 -60299.75355865 entropy T*S EENTRO = 0.00428062 eigenvalues EBANDS = -2232.73817896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67639717 eV energy without entropy = -415.68067778 energy(sigma->0) = -415.67782404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.3562464E+00 (-0.3310260E-02) number of electron 674.0000014 magnetization 2.1317942 augmentation part 200.0587881 magnetization 2.0569117 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.560241 electrons x Angstroem Tr[quadrupol] -14411.193718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009182 eV added-field ion interaction -41.907777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28277E+00 rms(broyden)= 0.28277E+00 rms(prec ) = 0.34780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 20.6048 2.2339 2.2339 1.6489 1.6489 1.6049 1.2309 1.2309 0.7516 0.7516 0.8216 0.8216 0.6308 0.5503 0.5503 0.3502 0.3502 0.4451 0.3488 0.3069 0.2961 0.1396 0.2500 0.2364 0.2273 0.1840 0.1933 0.1933 0.1648 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.73522243 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399563.08289506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21034167 PAW double counting = 61942.96265839 -60321.55017263 entropy T*S EENTRO = 0.00604540 eigenvalues EBANDS = -2249.15204497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03264355 eV energy without entropy = -416.03868895 energy(sigma->0) = -416.03465868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10684 total energy-change (2. order) :-0.4280928E+00 (-0.1741414E-02) number of electron 674.0000014 magnetization 2.3408354 augmentation part 200.0709322 magnetization 2.1695516 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.535762 electrons x Angstroem Tr[quadrupol] -14411.178753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008397 eV added-field ion interaction -25.690100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21826E+00 rms(broyden)= 0.21826E+00 rms(prec ) = 0.25919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 21.2848 2.1519 2.1519 2.0716 2.0716 1.3742 1.2170 1.2170 0.7517 0.7517 0.8380 0.8380 0.5955 0.5955 0.5870 0.3502 0.3502 0.4520 0.3642 0.3169 0.3138 0.2844 0.1396 0.2373 0.2274 0.1933 0.1933 0.1840 0.1852 0.1652 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.95368448 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399543.85948465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66484059 PAW double counting = 61968.11065235 -60346.84808361 entropy T*S EENTRO = 0.00397077 eigenvalues EBANDS = -2284.32451751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46073637 eV energy without entropy = -416.46470714 energy(sigma->0) = -416.46205996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.3071111E+00 (-0.1182742E-02) number of electron 674.0000014 magnetization 2.3244228 augmentation part 200.0846602 magnetization 2.0789899 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.493217 electrons x Angstroem Tr[quadrupol] -14410.758446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007117 eV added-field ion interaction -17.763782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16686E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.19540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 21.8155 2.2244 2.2244 2.0973 2.0973 1.3356 1.2310 1.2310 0.7515 0.7515 0.8456 0.8456 0.6502 0.6502 0.5642 0.3502 0.3502 0.4463 0.4463 0.3521 0.3080 0.2953 0.1396 0.2648 0.2390 0.2274 0.1934 0.1934 0.1840 0.1707 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.88128324 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399523.82807057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25803397 PAW double counting = 61989.53318335 -60368.39626312 entropy T*S EENTRO = 0.00358815 eigenvalues EBANDS = -2312.05780372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76784747 eV energy without entropy = -416.77143562 energy(sigma->0) = -416.76904352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.1320477E+00 (-0.6095594E-03) number of electron 674.0000014 magnetization 2.1861905 augmentation part 200.0979953 magnetization 1.9298042 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.448799 electrons x Angstroem Tr[quadrupol] -14409.737140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005893 eV added-field ion interaction -25.537315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15058E+00 rms(broyden)= 0.15058E+00 rms(prec ) = 0.18122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 22.1814 2.3157 2.3157 2.0239 2.0239 1.3553 1.2649 1.2649 0.8990 0.8990 0.7509 0.7509 0.7286 0.7286 0.5509 0.4729 0.4729 0.3502 0.3502 0.3795 0.3445 0.3055 0.3055 0.1396 0.2625 0.2377 0.2274 0.1933 0.1933 0.1840 0.1696 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.10897464 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399508.31858812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05702214 PAW double counting = 61996.73883361 -60375.65148955 entropy T*S EENTRO = 0.00310144 eigenvalues EBANDS = -2319.67595055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89989517 eV energy without entropy = -416.90299661 energy(sigma->0) = -416.90092898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.6000625E-01 (-0.5745619E-03) number of electron 674.0000014 magnetization 1.9030820 augmentation part 200.1140231 magnetization 1.6522357 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.413520 electrons x Angstroem Tr[quadrupol] -14409.494144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005003 eV added-field ion interaction -13.659606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12629E+00 rms(broyden)= 0.12628E+00 rms(prec ) = 0.15102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 22.4501 2.4581 2.4581 1.8582 1.8582 1.5156 1.3266 1.3266 1.0092 1.0092 0.7509 0.7509 0.8211 0.8211 0.5595 0.5595 0.5219 0.4762 0.3502 0.3502 0.3547 0.3244 0.3046 0.2883 0.1396 0.2464 0.2386 0.2274 0.1933 0.1933 0.1840 0.1693 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98757299 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399487.59719401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91024688 PAW double counting = 61999.87086032 -60378.80423224 entropy T*S EENTRO = 0.00272012 eigenvalues EBANDS = -2352.16807669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95990142 eV energy without entropy = -416.96262154 energy(sigma->0) = -416.96080813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.5879406E-01 (-0.6959542E-03) number of electron 674.0000014 magnetization 1.5491365 augmentation part 200.1313960 magnetization 1.3320866 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.353672 electrons x Angstroem Tr[quadrupol] -14408.296743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003659 eV added-field ion interaction -16.958773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11367E+00 rms(broyden)= 0.11367E+00 rms(prec ) = 0.13925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 22.6265 2.5068 2.5068 1.8639 1.8639 1.8734 1.3589 1.3589 0.9480 0.9480 0.9356 0.9356 0.7512 0.7512 0.6164 0.6164 0.5192 0.4836 0.3502 0.3502 0.3715 0.3715 0.3026 0.3026 0.1396 0.2775 0.2274 0.2380 0.2439 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.68974994 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399462.30618444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75558799 PAW double counting = 62002.62287402 -60381.56968999 entropy T*S EENTRO = 0.00231211 eigenvalues EBANDS = -2374.05154633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01869548 eV energy without entropy = -417.02100759 energy(sigma->0) = -417.01946619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.4016384E-01 (-0.7200455E-03) number of electron 674.0000014 magnetization 1.2045153 augmentation part 200.1468103 magnetization 1.0302874 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.296149 electrons x Angstroem Tr[quadrupol] -14407.180445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002566 eV added-field ion interaction -15.084139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88082E-01 rms(broyden)= 0.88080E-01 rms(prec ) = 0.10551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 22.8527 3.0335 2.1401 2.1401 1.9490 1.9490 1.3906 1.3906 1.0190 1.0190 0.9610 0.9610 0.7513 0.7513 0.6735 0.6735 0.5422 0.4953 0.4953 0.3502 0.3502 0.3659 0.3395 0.3079 0.2988 0.1396 0.2752 0.2274 0.2380 0.2416 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.56547675 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399433.52357341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61477892 PAW double counting = 62005.02991855 -60383.97020903 entropy T*S EENTRO = 0.00174696 eigenvalues EBANDS = -2404.61519928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05885932 eV energy without entropy = -417.06060628 energy(sigma->0) = -417.05944164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.1051484E+00 (-0.7113329E-03) number of electron 674.0000014 magnetization 0.8529615 augmentation part 200.1629995 magnetization 0.7231738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.246148 electrons x Angstroem Tr[quadrupol] -14406.148463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001773 eV added-field ion interaction -12.537333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67164E-01 rms(broyden)= 0.67162E-01 rms(prec ) = 0.74738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 23.0666 3.7437 2.0217 2.0217 2.0617 2.0617 1.3936 1.3936 1.1577 1.1577 0.9429 0.9429 0.7512 0.7512 0.7069 0.7069 0.5799 0.5089 0.5089 0.3502 0.3502 0.3720 0.3534 0.3066 0.3020 0.2794 0.1396 0.2447 0.2379 0.2274 0.1840 0.1933 0.1933 0.2175 0.1694 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.11307603 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399406.48762095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42797259 PAW double counting = 62008.17283516 -60387.12323045 entropy T*S EENTRO = 0.00206276 eigenvalues EBANDS = -2434.10730406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16400770 eV energy without entropy = -417.16607046 energy(sigma->0) = -417.16469528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.1076017E+00 (-0.7393100E-03) number of electron 674.0000014 magnetization 0.7040838 augmentation part 200.1816276 magnetization 0.6187271 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.192658 electrons x Angstroem Tr[quadrupol] -14405.062811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001086 eV added-field ion interaction -9.238070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47387E-01 rms(broyden)= 0.47385E-01 rms(prec ) = 0.49968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 23.1393 4.2609 2.0176 2.0176 2.0251 2.0251 1.3898 1.3898 1.2855 1.2855 0.9331 0.9331 0.7512 0.7512 0.7257 0.7257 0.6111 0.5140 0.5140 0.3502 0.3502 0.4118 0.3563 0.3444 0.3025 0.3025 0.1396 0.2736 0.2274 0.2381 0.2429 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41302569 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399377.60426268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24326301 PAW double counting = 62012.92869206 -60391.91069987 entropy T*S EENTRO = 0.00135992 eigenvalues EBANDS = -2466.18118875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27160941 eV energy without entropy = -417.27296932 energy(sigma->0) = -417.27206271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.6853871E-01 (-0.4637807E-03) number of electron 674.0000014 magnetization 0.7465314 augmentation part 200.1937610 magnetization 0.6697293 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.149361 electrons x Angstroem Tr[quadrupol] -14404.169919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -6.716314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39307E-01 rms(broyden)= 0.39305E-01 rms(prec ) = 0.45245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 23.1235 4.6975 2.2098 1.9981 1.9981 1.7111 1.7111 1.3550 1.3550 1.3344 0.9314 0.9314 0.7512 0.7512 0.7682 0.7682 0.6093 0.5950 0.5950 0.4758 0.3502 0.3502 0.3793 0.3677 0.3109 0.3109 0.2924 0.1396 0.2689 0.2274 0.2379 0.2423 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93521526 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399355.21645659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12804773 PAW double counting = 62018.77335316 -60397.79337027 entropy T*S EENTRO = 0.00145473 eigenvalues EBANDS = -2491.00659336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34014812 eV energy without entropy = -417.34160285 energy(sigma->0) = -417.34063303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.1711478E-01 (-0.3207851E-03) number of electron 674.0000014 magnetization 0.6252939 augmentation part 200.1996843 magnetization 0.5196472 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.109940 electrons x Angstroem Tr[quadrupol] -14403.426978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -4.943688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40334E-01 rms(broyden)= 0.40333E-01 rms(prec ) = 0.46142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 23.2809 5.7528 2.5000 1.9922 1.9922 1.9208 1.9208 1.3241 1.3241 1.1744 1.0651 0.9331 0.9331 0.7512 0.7512 0.7159 0.7159 0.6794 0.5236 0.5236 0.4810 0.3502 0.3502 0.3728 0.3506 0.3041 0.3041 0.2889 0.1396 0.2624 0.2274 0.2378 0.2424 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70814007 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399338.85192624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09596027 PAW double counting = 62027.33683768 -60406.42020575 entropy T*S EENTRO = 0.00123870 eigenvalues EBANDS = -2509.06550884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35726290 eV energy without entropy = -417.35850160 energy(sigma->0) = -417.35767580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11734 total energy-change (2. order) :-0.5916705E-01 (-0.4709226E-03) number of electron 674.0000014 magnetization 0.1913725 augmentation part 200.2065156 magnetization 0.0885280 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.072883 electrons x Angstroem Tr[quadrupol] -14402.592114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -3.059891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46543E-01 rms(broyden)= 0.46543E-01 rms(prec ) = 0.54239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 23.6993 7.4163 2.4980 2.0977 2.0977 1.9682 1.9682 1.3364 1.3364 1.1911 1.1911 0.9634 0.9634 0.7512 0.7512 0.7651 0.7651 0.6762 0.5632 0.5632 0.4854 0.3502 0.3502 0.3851 0.3634 0.3176 0.3176 0.2957 0.1396 0.2783 0.2538 0.2274 0.2381 0.2415 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59213552 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399320.38330557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01984302 PAW double counting = 62034.98489637 -60414.14320705 entropy T*S EENTRO = 0.00117854 eigenvalues EBANDS = -2529.32617201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41642996 eV energy without entropy = -417.41760850 energy(sigma->0) = -417.41682280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11813 total energy-change (2. order) :-0.1060327E+00 (-0.5289730E-03) number of electron 674.0000014 magnetization -0.0840351 augmentation part 200.2129266 magnetization -0.1067889 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.055305 electrons x Angstroem Tr[quadrupol] -14402.017067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.156864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45574E-01 rms(broyden)= 0.45574E-01 rms(prec ) = 0.55380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 23.9955 8.7709 2.5300 2.2540 2.2540 1.9798 1.9798 1.3519 1.3519 1.1190 1.1190 0.9722 0.9722 0.7512 0.7512 0.8927 0.8927 0.6599 0.6599 0.5441 0.4842 0.4842 0.3502 0.3502 0.3771 0.3509 0.3178 0.3008 0.3008 0.1396 0.2728 0.2274 0.2469 0.2381 0.2422 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49522849 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399307.18463242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89555656 PAW double counting = 62035.31509540 -60414.51874221 entropy T*S EENTRO = 0.00101962 eigenvalues EBANDS = -2543.36418930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52246263 eV energy without entropy = -417.52348226 energy(sigma->0) = -417.52280251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11379 total energy-change (2. order) :-0.6173461E-01 (-0.3264389E-03) number of electron 674.0000014 magnetization -0.1142425 augmentation part 200.2111292 magnetization -0.0784700 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.056360 electrons x Angstroem Tr[quadrupol] -14401.858091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -2.198043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37409E-01 rms(broyden)= 0.37409E-01 rms(prec ) = 0.44461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 24.0428 9.6179 2.6034 2.2940 2.2940 2.0129 2.0129 1.3653 1.3653 1.1304 1.1304 1.0538 1.0538 0.9417 0.9417 0.7512 0.7512 0.6783 0.6783 0.5517 0.5026 0.5026 0.3502 0.3502 0.4003 0.3784 0.3507 0.3066 0.3066 0.2957 0.1396 0.2710 0.2274 0.2464 0.2381 0.2409 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45404614 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399304.62742748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83923648 PAW double counting = 62034.60235133 -60413.82531258 entropy T*S EENTRO = 0.00103451 eigenvalues EBANDS = -2545.86632687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58419724 eV energy without entropy = -417.58523176 energy(sigma->0) = -417.58454208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.4090912E-01 (-0.2012879E-03) number of electron 674.0000014 magnetization -0.1425614 augmentation part 200.2024673 magnetization -0.0975674 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.059025 electrons x Angstroem Tr[quadrupol] -14401.767833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -4.239125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25382E-01 rms(broyden)= 0.25381E-01 rms(prec ) = 0.27561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 24.0927 9.6992 2.6761 2.6761 2.0113 2.0113 1.8051 1.5364 1.5364 1.3528 1.3528 1.0281 1.0281 0.9312 0.9312 0.7512 0.7512 0.6957 0.6957 0.5449 0.5449 0.5282 0.4812 0.3502 0.3502 0.3867 0.3586 0.3381 0.3072 0.3072 0.2933 0.1396 0.2702 0.2274 0.2456 0.2383 0.2409 0.1933 0.1933 0.1840 0.1694 0.1647 0.1647 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41295533 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399307.53750830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81916325 PAW double counting = 62035.23535037 -60414.46153709 entropy T*S EENTRO = 0.00103986 eigenvalues EBANDS = -2540.93277100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62510636 eV energy without entropy = -417.62614622 energy(sigma->0) = -417.62545298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.2112298E-01 (-0.8902646E-04) number of electron 674.0000014 magnetization -0.2325068 augmentation part 200.1975063 magnetization -0.1776777 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.078546 electrons x Angstroem Tr[quadrupol] -14401.803452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -6.812911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21783E-01 rms(broyden)= 0.21783E-01 rms(prec ) = 0.24621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 24.1625 8.0856 2.9470 2.1190 1.7178 1.7178 1.7051 1.7051 1.1953 1.1953 0.8970 0.8970 0.8551 0.8551 0.5253 0.5253 0.5850 0.5700 0.5700 0.4570 0.3958 0.3958 0.1431 0.3445 0.3227 0.3227 0.1652 0.1652 0.1661 0.1694 0.1932 0.1872 0.2975 0.2975 0.2721 0.2721 0.2258 0.2458 0.2416 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83909079 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399311.79855659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81267472 PAW double counting = 62032.08969780 -60411.29038511 entropy T*S EENTRO = 0.00101713 eigenvalues EBANDS = -2534.13796931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64622934 eV energy without entropy = -417.64724647 energy(sigma->0) = -417.64656838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) : 0.1604197E-01 (-0.1258013E-03) number of electron 674.0000014 magnetization -0.0368618 augmentation part 200.1903127 magnetization 0.0418273 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.111182 electrons x Angstroem Tr[quadrupol] -14402.115670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -10.638834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13741E-01 rms(broyden)= 0.13739E-01 rms(prec ) = 0.14423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 23.7154 9.2885 2.9694 2.0872 2.0872 1.6432 1.6432 1.5560 1.2379 1.2379 1.1822 0.8328 0.8328 0.8558 0.7310 0.7310 0.5658 0.5658 0.6052 0.5141 0.3998 0.3998 0.1300 0.3469 0.3469 0.1650 0.1650 0.1661 0.1694 0.1880 0.1926 0.3265 0.3065 0.3065 0.2862 0.2717 0.2256 0.2546 0.2396 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01298675 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399322.69876795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85430886 PAW double counting = 62023.58796512 -60402.71997369 entropy T*S EENTRO = 0.00136876 eigenvalues EBANDS = -2519.50627644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63018738 eV energy without entropy = -417.63155613 energy(sigma->0) = -417.63064363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.3918273E-01 (-0.1243252E-03) number of electron 674.0000014 magnetization 0.0480927 augmentation part 200.1834307 magnetization 0.0770510 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.119891 electrons x Angstroem Tr[quadrupol] -14402.078701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -11.829929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78214E-02 rms(broyden)= 0.78207E-02 rms(prec ) = 0.89072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 23.5997 10.1151 2.9499 2.2822 2.2822 1.6660 1.6660 1.3924 1.3924 1.2986 1.2986 0.8704 0.8704 0.8567 0.8567 0.6571 0.6571 0.5514 0.5514 0.5769 0.4236 0.1310 0.3996 0.3492 0.3492 0.3549 0.3187 0.3187 0.1694 0.1651 0.1651 0.1661 0.1879 0.1929 0.3025 0.2880 0.2704 0.2251 0.2462 0.2390 0.2412 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.82183247 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399324.07865772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82820435 PAW double counting = 62023.29148308 -60402.39194586 entropy T*S EENTRO = 0.00131309 eigenvalues EBANDS = -2516.97980073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66937010 eV energy without entropy = -417.67068320 energy(sigma->0) = -417.66980780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.3233643E-01 (-0.4144076E-04) number of electron 674.0000014 magnetization -0.0044144 augmentation part 200.1816861 magnetization -0.0012145 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.124610 electrons x Angstroem Tr[quadrupol] -14402.258353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction -8.577648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57075E-02 rms(broyden)= 0.57070E-02 rms(prec ) = 0.64638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 23.7092 10.4523 2.9354 2.3980 2.3980 1.6668 1.6668 1.3696 1.3696 1.3696 1.3696 1.1343 0.8925 0.8925 0.8009 0.6437 0.6437 0.5658 0.5658 0.5978 0.4265 0.4265 0.3997 0.1328 0.3581 0.3581 0.1651 0.1651 0.1662 0.1694 0.1930 0.1878 0.3395 0.3132 0.3132 0.3062 0.2867 0.2709 0.2254 0.2478 0.2396 0.2418 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07407965 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399324.40070289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79802774 PAW double counting = 62023.00702837 -60402.09730627 entropy T*S EENTRO = 0.00132316 eigenvalues EBANDS = -2519.92235750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70170653 eV energy without entropy = -417.70302970 energy(sigma->0) = -417.70214759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.2536788E-01 (-0.2362423E-04) number of electron 674.0000014 magnetization -0.0234680 augmentation part 200.1844111 magnetization -0.0145544 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.134411 electrons x Angstroem Tr[quadrupol] -14402.379979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -7.247146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59999E-02 rms(broyden)= 0.59996E-02 rms(prec ) = 0.83523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 23.7504 11.1043 2.9636 2.4772 2.4772 1.6528 1.6528 1.8597 1.4323 1.4323 1.2348 1.2348 0.8747 0.8747 0.7591 0.7591 0.8024 0.5569 0.5569 0.6045 0.6045 0.4624 0.1328 0.4001 0.3716 0.3606 0.3606 0.1651 0.1651 0.1661 0.1694 0.1930 0.1878 0.3194 0.3194 0.3035 0.3035 0.2860 0.2706 0.2254 0.2472 0.2394 0.2425 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40450768 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399324.86061992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76743807 PAW double counting = 62020.78073840 -60399.86787901 entropy T*S EENTRO = 0.00137203 eigenvalues EBANDS = -2520.79083287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72707441 eV energy without entropy = -417.72844643 energy(sigma->0) = -417.72753175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) :-0.1107873E-01 (-0.1775836E-04) number of electron 674.0000014 magnetization -0.0531002 augmentation part 200.1857784 magnetization -0.0434333 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.143044 electrons x Angstroem Tr[quadrupol] -14402.481965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction -6.432261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64258E-02 rms(broyden)= 0.64256E-02 rms(prec ) = 0.89298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 18.7348 8.5113 2.3209 2.3209 1.6940 1.6940 1.9952 1.9571 1.0785 1.0785 1.0330 0.9543 0.9543 0.6822 0.6822 0.6910 0.5645 0.4686 0.4686 0.3646 0.3646 0.3841 0.1534 0.1748 0.1650 0.1669 0.1669 0.1922 0.1979 0.3615 0.3369 0.3369 0.2969 0.2969 0.2978 0.2709 0.2709 0.2467 0.2376 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21932244 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399325.90641385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75518531 PAW double counting = 62019.35181803 -60398.43740508 entropy T*S EENTRO = 0.00140749 eigenvalues EBANDS = -2520.56026869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73815314 eV energy without entropy = -417.73956063 energy(sigma->0) = -417.73862230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7841 total energy-change (2. order) :-0.8785597E-03 (-0.3007255E-05) number of electron 674.0000014 magnetization -0.0315247 augmentation part 200.1863972 magnetization -0.0156376 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.145487 electrons x Angstroem Tr[quadrupol] -14402.539166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000619 eV added-field ion interaction -6.108052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37130E-02 rms(broyden)= 0.37128E-02 rms(prec ) = 0.45456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 18.8372 9.1013 2.4574 2.4574 1.7065 1.7065 2.0325 1.8939 1.3458 1.0844 1.0844 0.9001 0.9001 0.7944 0.7012 0.7012 0.5643 0.5254 0.4711 0.4369 0.3763 0.3763 0.3770 0.1472 0.1750 0.1649 0.1669 0.1669 0.1919 0.1981 0.3370 0.3370 0.3250 0.2995 0.2995 0.2837 0.2657 0.2657 0.2464 0.2378 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54351039 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399326.63605041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75397557 PAW double counting = 62019.40435680 -60398.49679687 entropy T*S EENTRO = 0.00141960 eigenvalues EBANDS = -2520.14764800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73903170 eV energy without entropy = -417.74045130 energy(sigma->0) = -417.73950490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8054 total energy-change (2. order) :-0.1679089E-02 (-0.4018615E-05) number of electron 674.0000014 magnetization -0.0252881 augmentation part 200.1854659 magnetization -0.0144879 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.149198 electrons x Angstroem Tr[quadrupol] -14402.545246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction -6.708974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30520E-02 rms(broyden)= 0.30518E-02 rms(prec ) = 0.40515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 18.8382 9.4895 2.8412 1.7177 1.7177 2.2878 2.1538 1.9813 1.3798 1.1207 1.1207 0.9520 0.9520 0.7953 0.7446 0.6632 0.6632 0.5501 0.4682 0.4682 0.4302 0.3571 0.3571 0.3783 0.1481 0.1748 0.1649 0.1669 0.1669 0.1918 0.1980 0.3526 0.3312 0.3190 0.3020 0.3020 0.2811 0.2686 0.2581 0.2382 0.2466 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94255679 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399327.61248526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75568284 PAW double counting = 62019.43386914 -60398.52486207 entropy T*S EENTRO = 0.00141840 eigenvalues EBANDS = -2518.57509185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74071079 eV energy without entropy = -417.74212919 energy(sigma->0) = -417.74118359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7599 total energy-change (2. order) :-0.1118546E-02 (-0.2767967E-05) number of electron 674.0000014 magnetization -0.0173463 augmentation part 200.1852126 magnetization -0.0086395 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.152245 electrons x Angstroem Tr[quadrupol] -14402.552449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction -7.300262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20299E-02 rms(broyden)= 0.20297E-02 rms(prec ) = 0.24828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 18.7857 9.8099 3.3813 2.3006 1.7102 1.7102 2.1527 1.9749 1.3646 1.0793 1.0793 1.0796 1.0796 0.8730 0.8730 0.6846 0.6846 0.5524 0.4854 0.4854 0.3853 0.3853 0.4239 0.3794 0.3547 0.1474 0.1745 0.1650 0.1668 0.1668 0.1919 0.1979 0.3271 0.3271 0.3011 0.3011 0.3018 0.2799 0.2699 0.2517 0.2377 0.2453 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35124196 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399328.43833640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75628288 PAW double counting = 62019.30495600 -60398.39473198 entropy T*S EENTRO = 0.00143685 eigenvalues EBANDS = -2517.16087987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74182934 eV energy without entropy = -417.74326619 energy(sigma->0) = -417.74230829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6929 total energy-change (2. order) :-0.6320839E-03 (-0.1504270E-05) number of electron 674.0000014 magnetization -0.0093944 augmentation part 200.1851783 magnetization -0.0033326 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.154977 electrons x Angstroem Tr[quadrupol] -14402.587700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction -7.431256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13774E-02 rms(broyden)= 0.13770E-02 rms(prec ) = 0.15106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 18.7733 10.0468 3.6153 2.3586 1.6790 1.6790 2.0850 1.9330 1.4658 1.4658 1.0826 1.0826 1.0122 0.8718 0.8718 0.6963 0.6963 0.5373 0.5373 0.5721 0.4777 0.4777 0.1315 0.4014 0.1703 0.1663 0.1663 0.1650 0.1920 0.1967 0.3731 0.3465 0.3283 0.2991 0.2991 0.3093 0.3093 0.2353 0.2500 0.2446 0.2426 0.2731 0.2731 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.22022323 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399329.30721888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75677604 PAW double counting = 62019.28659789 -60398.37536764 entropy T*S EENTRO = 0.00142473 eigenvalues EBANDS = -2516.16309801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74246142 eV energy without entropy = -417.74388616 energy(sigma->0) = -417.74293633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6342 total energy-change (2. order) :-0.9949277E-04 (-0.4779450E-06) number of electron 674.0000014 magnetization 0.0037263 augmentation part 200.1850161 magnetization 0.0077037 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.156113 electrons x Angstroem Tr[quadrupol] -14402.603980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000713 eV added-field ion interaction -7.485722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91046E-03 rms(broyden)= 0.91011E-03 rms(prec ) = 0.10692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 12.3429 9.0122 3.1037 2.3942 1.9424 1.8398 1.8398 1.4245 1.4245 1.0218 1.0218 0.9027 0.8329 0.6638 0.6638 0.6861 0.6021 0.5087 0.5087 0.1096 0.4082 0.4082 0.3831 0.1916 0.1691 0.1659 0.1659 0.1650 0.3513 0.3380 0.3099 0.3011 0.2979 0.2896 0.2350 0.2672 0.2651 0.2422 0.2448 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.16574736 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399329.73127096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75733383 PAW double counting = 62019.39485862 -60398.48279033 entropy T*S EENTRO = 0.00143458 eigenvalues EBANDS = -2515.68607524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74256091 eV energy without entropy = -417.74399550 energy(sigma->0) = -417.74303911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6369 total energy-change (2. order) :-0.5890565E-04 (-0.3694811E-06) number of electron 674.0000014 magnetization -0.0010078 augmentation part 200.1847781 magnetization -0.0003302 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.156913 electrons x Angstroem Tr[quadrupol] -14402.589014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction -7.992237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58957E-03 rms(broyden)= 0.58904E-03 rms(prec ) = 0.67215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 12.4867 8.9677 3.2636 2.4212 1.9267 1.8480 1.8480 1.4488 1.4488 1.0367 1.0367 0.9130 0.8299 0.7319 0.7319 0.6863 0.6137 0.5318 0.4823 0.4323 0.4323 0.4051 0.1188 0.3749 0.3514 0.1911 0.1649 0.1663 0.1663 0.1695 0.3243 0.3092 0.3019 0.2955 0.2875 0.2681 0.2645 0.2388 0.2469 0.2447 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65922454 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.02281034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75826412 PAW double counting = 62019.60152564 -60398.68878472 entropy T*S EENTRO = 0.00142950 eigenvalues EBANDS = -2514.88966977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74261982 eV energy without entropy = -417.74404932 energy(sigma->0) = -417.74309632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) :-0.2676356E-03 (-0.2238006E-06) number of electron 674.0000014 magnetization 0.0008276 augmentation part 200.1849873 magnetization 0.0023069 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.157209 electrons x Angstroem Tr[quadrupol] -14402.592022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000723 eV added-field ion interaction -8.007329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43992E-03 rms(broyden)= 0.43928E-03 rms(prec ) = 0.49626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 12.4488 9.2408 3.3679 2.4317 1.9245 1.9245 1.9297 1.4246 1.4246 1.0760 1.0760 1.0891 0.8973 0.8490 0.6521 0.6521 0.6360 0.5933 0.4901 0.4901 0.4809 0.1184 0.4051 0.1910 0.1685 0.1662 0.1662 0.1648 0.3771 0.3502 0.3502 0.3082 0.3060 0.3060 0.2932 0.2670 0.2678 0.2374 0.2538 0.2466 0.2426 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.64412979 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.08413035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75770043 PAW double counting = 62019.54204622 -60398.62929159 entropy T*S EENTRO = 0.00142657 eigenvalues EBANDS = -2514.81296973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74288745 eV energy without entropy = -417.74431403 energy(sigma->0) = -417.74336298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4043 total energy-change (2. order) :-0.1836755E-03 (-0.1909498E-06) number of electron 674.0000014 magnetization -0.0005372 augmentation part 200.1850114 magnetization 0.0001548 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.157599 electrons x Angstroem Tr[quadrupol] -14402.571713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction -8.497407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32214E-03 rms(broyden)= 0.32128E-03 rms(prec ) = 0.41064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 12.6271 9.2755 3.4592 2.4375 2.0423 2.0423 1.9258 1.4260 1.4260 1.4402 1.0775 1.0775 0.9002 0.7802 0.7371 0.7371 0.6200 0.6200 0.5579 0.4933 0.4933 0.4657 0.1203 0.4051 0.1911 0.1685 0.1664 0.1664 0.1649 0.3759 0.3520 0.3520 0.3078 0.3078 0.3074 0.2926 0.2383 0.2472 0.2423 0.2445 0.2581 0.2703 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15404854 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.20862443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75782537 PAW double counting = 62019.60188657 -60398.68921352 entropy T*S EENTRO = 0.00142550 eigenvalues EBANDS = -2514.19862038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74307113 eV energy without entropy = -417.74449663 energy(sigma->0) = -417.74354630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) :-0.1156884E-03 (-0.1265122E-06) number of electron 674.0000014 magnetization -0.0018188 augmentation part 200.1850239 magnetization -0.0009707 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.158099 electrons x Angstroem Tr[quadrupol] -14402.553442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000731 eV added-field ion interaction -8.996075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34594E-03 rms(broyden)= 0.34514E-03 rms(prec ) = 0.45339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 12.7716 9.4950 3.5605 2.4470 2.4470 1.4270 1.4270 2.0283 1.7722 1.7722 1.1019 1.1019 0.8924 0.8834 0.8834 0.7003 0.6220 0.6220 0.5903 0.5026 0.5026 0.4788 0.1207 0.4077 0.3897 0.3755 0.3546 0.3546 0.1912 0.1688 0.1649 0.1666 0.1666 0.3106 0.3106 0.2958 0.2878 0.2700 0.2623 0.2608 0.2377 0.2474 0.2422 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65537570 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.37796624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75805981 PAW double counting = 62019.60829882 -60398.69558531 entropy T*S EENTRO = 0.00142810 eigenvalues EBANDS = -2513.53099892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74318682 eV energy without entropy = -417.74461492 energy(sigma->0) = -417.74366285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3784 total energy-change (2. order) :-0.8911371E-04 (-0.9873081E-07) number of electron 674.0000014 magnetization -0.0012124 augmentation part 200.1850127 magnetization -0.0001754 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.158622 electrons x Angstroem Tr[quadrupol] -14402.510642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction -9.972326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32315E-03 rms(broyden)= 0.32230E-03 rms(prec ) = 0.43597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 11.2309 4.3174 3.8071 2.7635 2.1062 1.8340 1.2343 1.2343 1.4210 1.3893 1.2611 0.9716 0.8059 0.7352 0.6813 0.6813 0.6848 0.6126 0.0913 0.4987 0.4505 0.1668 0.1668 0.1662 0.1647 0.4002 0.3817 0.3649 0.3403 0.3403 0.3138 0.3007 0.2928 0.2928 0.2690 0.2653 0.2653 0.2453 0.2416 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67911942 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.53308770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75826913 PAW double counting = 62019.60279336 -60398.69011633 entropy T*S EENTRO = 0.00142795 eigenvalues EBANDS = -2512.39988299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74327593 eV energy without entropy = -417.74470389 energy(sigma->0) = -417.74375192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3091 total energy-change (2. order) :-0.5608430E-04 (-0.4374031E-07) number of electron 674.0000014 magnetization -0.0013349 augmentation part 200.1849884 magnetization -0.0005576 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.158973 electrons x Angstroem Tr[quadrupol] -14402.466003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000739 eV added-field ion interaction -10.943041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25293E-03 rms(broyden)= 0.25184E-03 rms(prec ) = 0.33874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 11.2322 4.2975 4.2975 2.8742 2.0907 1.8496 1.2547 1.2547 1.5993 1.4319 1.1564 1.1564 0.8811 0.7412 0.6739 0.6739 0.6883 0.6518 0.5818 0.0925 0.5039 0.1668 0.1668 0.1662 0.1647 0.4090 0.3839 0.3839 0.3622 0.3390 0.3195 0.3124 0.3007 0.2933 0.2933 0.2689 0.2654 0.2654 0.2453 0.2416 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70840126 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.64309941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75845269 PAW double counting = 62019.61091237 -60398.69841137 entropy T*S EENTRO = 0.00142794 eigenvalues EBANDS = -2511.31921673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74333202 eV energy without entropy = -417.74475996 energy(sigma->0) = -417.74380800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3737 total energy-change (2. order) :-0.5401071E-04 (-0.7070967E-07) number of electron 674.0000014 magnetization -0.0011494 augmentation part 200.1850042 magnetization -0.0004396 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.157940 electrons x Angstroem Tr[quadrupol] -14402.804026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -4.274706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97806E-03 rms(broyden)= 0.97771E-03 rms(prec ) = 0.14230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 11.3605 4.1264 4.1264 3.0467 2.0647 2.0647 1.3308 1.3308 1.5785 1.5785 1.1731 1.1731 0.9853 0.0197 0.7645 0.6622 0.6622 0.7213 0.6524 0.6524 0.5593 0.4472 0.4472 0.4087 0.1659 0.1659 0.1644 0.1666 0.3753 0.3624 0.3428 0.3173 0.3173 0.3072 0.2376 0.2436 0.2450 0.2541 0.2816 0.2690 0.2664 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37674656 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.72933253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75853558 PAW double counting = 62019.60564137 -60398.69332321 entropy T*S EENTRO = 0.00143321 eigenvalues EBANDS = -2517.90128822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74338603 eV energy without entropy = -417.74481924 energy(sigma->0) = -417.74386376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.1627230E-04 (-0.9239930E-08) number of electron 674.0000014 magnetization 0.0000291 augmentation part 200.1850033 magnetization 0.0006681 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.157777 electrons x Angstroem Tr[quadrupol] -14402.947555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000728 eV added-field ion interaction -1.445815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84437E-03 rms(broyden)= 0.84404E-03 rms(prec ) = 0.12434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 11.3797 4.1876 4.1876 3.4017 2.2369 2.2369 1.6667 1.6667 1.2846 1.2846 1.1501 1.1501 1.0965 0.7620 0.7513 0.6835 0.6835 0.6782 0.6504 0.0199 0.5757 0.5291 0.4302 0.4302 0.4076 0.1643 0.1660 0.1660 0.1664 0.3737 0.3595 0.3405 0.3174 0.3174 0.3071 0.2382 0.2430 0.2450 0.2549 0.2685 0.2668 0.2813 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20563891 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.73083603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75851766 PAW double counting = 62019.59243338 -60398.67999756 entropy T*S EENTRO = 0.00143286 eigenvalues EBANDS = -2520.72879275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74340230 eV energy without entropy = -417.74483516 energy(sigma->0) = -417.74387992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.6107337E-05 (-0.5241887E-08) number of electron 674.0000014 magnetization 0.0000291 augmentation part 200.1850033 magnetization 0.0006681 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.157962 electrons x Angstroem Tr[quadrupol] -14403.019685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -0.033618 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61783418 Ewald energy TEWEN = 349403.88756790 -Hartree energ DENC = -399330.74114407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75858569 PAW double counting = 62019.59521764 -60398.68270332 entropy T*S EENTRO = 0.00143072 eigenvalues EBANDS = -2522.13083047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74340841 eV energy without entropy = -417.74483913 energy(sigma->0) = -417.74388531 -------------------------------------------------------------------------------------------------------- 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 -73.8102 2 -73.8098 3 -73.8127 4 -73.8042 5 -73.8009 6 -73.7866 7 -73.8046 8 -73.8004 9 -73.7894 10 -73.8012 11 -73.8043 12 -73.8042 13 -73.7885 14 -73.8009 15 -73.8014 16 -73.7798 17 -74.3392 18 -74.3322 19 -74.3461 20 -74.3365 21 -74.3375 22 -74.3367 23 -74.3341 24 -74.3090 25 -74.3360 26 -74.3410 27 -74.3333 28 -74.3120 29 -74.3501 30 -74.3441 31 -74.3071 32 -74.3452 33 -74.3442 34 -74.3359 35 -74.3547 36 -74.3402 37 -74.3342 38 -74.3414 39 -74.3407 40 -74.3339 41 -74.3344 42 -74.3457 43 -74.3406 44 -74.3388 45 -74.3351 46 -74.3434 47 -74.3366 48 -74.3297 49 -73.8850 50 -73.8033 51 -74.1450 52 -73.8118 53 -73.8039 54 -73.8300 55 -73.8023 56 -73.8449 57 -73.8078 58 -73.8091 59 -73.8254 60 -73.8379 61 -73.8395 62 -73.8207 63 -73.8465 64 -73.8382 65 -40.9002 66 -40.4788 67 -39.6391 68 -40.6594 69 -77.5352 70 -77.0235 71 -76.2429 72 -76.7505 73 -94.7759 E-fermi : -0.1597 XC(G=0): -5.1607 alpha+bet : -5.3839 Fermi energy: -0.1597162619 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6897 1.00000 2 -21.9974 1.00000 3 -21.3310 1.00000 4 -20.8935 1.00000 5 -10.3933 1.00000 6 -9.7819 1.00000 7 -9.6575 1.00000 8 -9.4874 1.00000 9 -8.3988 1.00000 10 -7.9561 1.00000 11 -7.9436 1.00000 12 -7.9402 1.00000 13 -7.9394 1.00000 14 -7.9359 1.00000 15 -7.9346 1.00000 16 -7.3666 1.00000 17 -7.2768 1.00000 18 -7.2423 1.00000 19 -7.0414 1.00000 20 -7.0115 1.00000 21 -7.0068 1.00000 22 -6.9493 1.00000 23 -6.8706 1.00000 24 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63527 E6 (eV) : -19.8842 E8 (eV) : -17.7510 % E8 : 47.17 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 385022.90538384311.42836************ -194.56255 276.84390 116.96533 Hartree395257.78603394683.45224************ -70.42912 198.50689 164.98635 E(xc) -2990.75178 -2991.47378 -3010.54881 -0.47084 0.23990 -0.27747 Local ************************798356.91458 238.49738 -468.41415 -289.61015 n-local 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of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.600E+00 -.406E-01 0.286E+04 0.610E+00 0.424E-01 -.286E+04 -.142E-01 0.320E-02 -.991E+00 0.139E-04 0.526E-03 0.975E-02 -.238E+00 -.120E+00 0.286E+04 0.236E+00 0.135E+00 -.286E+04 0.174E-02 -.190E-01 -.989E+00 -.102E-03 0.197E-03 0.976E-02 -.247E+00 -.380E+00 0.286E+04 0.239E+00 0.380E+00 -.286E+04 0.121E-01 0.754E-02 -.994E+00 0.124E-03 0.578E-03 0.938E-02 -.833E-01 -.323E+00 0.286E+04 0.735E-01 0.332E+00 -.286E+04 0.530E-02 -.409E-02 -.105E+01 0.724E-03 0.622E-04 0.953E-02 -.876E+00 -.449E+00 0.286E+04 0.865E+00 0.417E+00 -.286E+04 0.199E-01 0.354E-01 -.100E+01 0.339E-03 0.148E-03 0.965E-02 -.214E+01 -.938E+00 0.286E+04 0.206E+01 0.910E+00 -.286E+04 0.932E-01 0.430E-01 -.103E+01 0.388E-03 -.210E-03 0.914E-02 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-.278E+01 -.108E-03 -.715E-04 -.543E-02 ----------------------------------------------------------------------------------------------- -.195E+02 0.177E+02 0.129E+02 -.213E-12 0.853E-13 0.150E-10 0.195E+02 -.177E+02 -.143E+02 -.908E-03 -.432E-03 0.138E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08755 6.40230 29.03172 -0.004560 0.005516 0.038184 9.70219 8.80169 29.03158 -0.000486 -0.003931 0.033563 8.31692 6.40223 29.03211 0.004558 0.007635 0.037448 6.93042 8.80232 29.02905 -0.003882 0.004642 0.019543 12.47281 4.00077 29.03178 0.009621 0.002928 0.065050 11.08574 1.59995 29.02845 0.014215 0.014291 0.035422 9.70206 4.00111 29.02910 0.002021 -0.004949 0.025861 2.77188 1.60063 29.03163 0.003010 0.012676 0.056326 15.24557 8.80440 29.02944 -0.001913 -0.009491 0.033891 13.85951 6.40342 29.03199 -0.002025 -0.010911 0.066822 12.47411 8.80246 29.02917 0.002564 0.003109 0.031806 5.54489 6.40308 29.03250 -0.002672 -0.004449 0.058570 8.31832 1.60005 29.02874 -0.009323 0.008686 0.031868 6.93182 4.00109 29.03235 -0.009002 0.004146 0.054297 5.54586 1.60019 29.03194 -0.011373 0.007502 0.061640 4.15871 4.00149 29.02959 -0.007300 0.000798 0.061958 12.47340 7.19901 2.28016 0.013826 0.002359 -0.157804 11.08967 4.80215 2.27941 0.004699 -0.018785 -0.162687 9.70250 7.20078 2.28507 0.004748 -0.000546 -0.154763 2.77781 4.79667 2.29179 -0.025754 0.021400 -0.178696 11.08626 9.60148 2.27956 0.009439 0.000490 -0.159201 4.15660 2.40581 2.28969 0.013573 -0.038745 -0.175102 2.77490 0.00064 2.27844 -0.004137 0.003422 -0.163401 1.39601 2.40524 2.28561 -0.015693 -0.011556 -0.171531 8.31702 4.80279 2.27883 -0.005944 -0.023942 -0.158342 6.93201 7.20120 2.27938 -0.012962 -0.004290 -0.146012 5.53897 4.79775 2.28809 0.038292 0.013111 -0.181292 4.15858 7.19336 2.28280 0.002156 0.012910 -0.163210 9.70440 2.39784 2.27932 0.000276 0.026924 -0.150155 8.31813 0.00160 2.27956 -0.016273 -0.015754 -0.161128 6.92386 2.40339 2.28199 0.012122 -0.002597 -0.167768 11.08784 0.00191 2.27839 0.025050 -0.012288 -0.165592 5.53577 3.19890 4.53686 0.023653 -0.007918 0.138993 4.16117 5.58853 4.54353 0.008176 0.027759 0.142712 2.78590 3.20220 4.55004 -0.019955 -0.018492 0.143320 12.47500 5.59682 4.52623 -0.013879 0.006188 0.121162 6.93665 0.79721 4.52006 0.005165 -0.002755 0.087381 11.09307 7.99709 4.52351 0.003528 0.004346 0.092622 4.16040 0.79235 4.52376 -0.001742 -0.014576 0.112857 13.86529 7.99733 4.51942 0.002243 0.006244 0.081763 9.70401 5.59288 4.52695 -0.004486 -0.006064 0.098109 8.32218 3.18982 4.51483 -0.009184 0.005522 0.082247 6.93455 5.59925 4.52128 0.016439 0.006382 0.101823 11.09292 3.19333 4.51983 -0.009008 -0.000796 0.093417 8.31623 7.99680 4.52509 -0.008718 -0.000948 0.091964 1.38686 0.79797 4.51890 -0.001751 -0.009352 0.089392 5.54296 7.99992 4.51761 0.002744 0.001745 0.074789 9.70494 0.79529 4.53001 0.001770 -0.002583 0.077564 6.95820 3.98738 6.78451 -0.003535 -0.022273 -0.076224 5.55743 1.56673 6.81143 0.000550 -0.008555 0.012642 4.16270 3.98078 6.86899 -0.036096 0.011709 0.069875 8.32443 1.58545 6.83119 -0.004103 -0.009661 0.017971 5.56001 6.40645 6.81145 -0.018364 0.014549 0.013107 15.25000 8.79177 6.82372 -0.000546 -0.002644 0.014419 13.85337 6.40350 6.81761 0.003392 0.002039 0.014766 12.47983 8.78775 6.82058 -0.000591 0.003584 0.014330 2.76842 1.56794 6.81325 -0.000400 0.002297 0.020644 12.45782 3.99083 6.81687 -0.003338 -0.001416 0.013114 11.09000 1.58720 6.82340 0.000876 0.001818 0.019259 9.70916 3.98844 6.82566 0.016512 0.003101 0.018074 9.70623 8.78263 6.82178 -0.004127 0.000423 0.009131 8.32412 6.39044 6.83612 0.004342 0.008013 0.033597 6.93436 8.78813 6.82001 0.000244 -0.000734 0.010731 11.08828 6.39085 6.82435 -0.000707 -0.002249 0.008255 7.22287 3.36657 9.61770 -0.190475 0.644017 -0.196809 7.23909 4.92720 9.19442 -0.503654 -0.933248 0.381602 5.16692 4.13794 9.38723 -0.106871 -0.080514 -0.254812 3.77689 4.89116 9.32664 -0.257368 0.284906 0.048842 6.69840 4.20835 9.66858 0.832935 0.260629 -0.394836 4.19514 4.03980 9.12046 -0.050949 -0.225466 -0.006609 8.45743 4.51335 11.74589 -0.506079 -0.182590 0.472870 6.46899 5.73139 12.48291 -1.444166 2.547111 0.651168 7.05368 4.49722 12.16437 2.250652 -2.299862 -0.640787 ----------------------------------------------------------------------------------- total drift: -0.000016 0.000246 0.003225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3786805858 eV energy without entropy= -455.3801113042 energy(sigma->0) = -455.37915749 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.203 7.791 5 0.374 0.213 7.202 7.789 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.203 7.790 8 0.375 0.213 7.203 7.790 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.203 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.202 7.790 15 0.374 0.213 7.202 7.790 16 0.375 0.212 7.203 7.790 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.840 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.197 7.838 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.201 7.839 29 0.366 0.274 7.196 7.836 30 0.366 0.274 7.196 7.836 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.197 7.841 34 0.366 0.275 7.198 7.839 35 0.367 0.277 7.195 7.838 36 0.366 0.275 7.199 7.840 37 0.366 0.274 7.199 7.840 38 0.366 0.274 7.198 7.839 39 0.366 0.275 7.199 7.840 40 0.366 0.275 7.200 7.841 41 0.366 0.273 7.199 7.838 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.199 7.839 46 0.366 0.275 7.198 7.840 47 0.367 0.275 7.199 7.841 48 0.366 0.275 7.200 7.841 49 0.376 0.223 7.215 7.814 50 0.375 0.214 7.211 7.800 51 0.356 0.239 7.167 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.210 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.795 61 0.377 0.216 7.200 7.793 62 0.377 0.218 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.138 0.594 0.336 2.069 66 1.102 0.579 0.316 1.996 67 1.135 0.754 0.338 2.227 68 1.181 0.636 0.357 2.174 69 0.147 0.641 0.000 0.788 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.778 72 0.154 0.630 0.000 0.785 73 0.520 0.704 0.119 1.343 -------------------------------------------------- tot 29.38 21.47 462.30 513.15 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): 5734.801 User time (sec): 4645.789 System time (sec): 1089.012 Elapsed time (sec): 5739.125 Maximum memory used (kb): 214512. Average memory used (kb): N/A Minor page faults: 242769 Major page faults: 0 Voluntary context switches: 3187