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 2024.10.03 03:45:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 12 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.78 5 2.78 10 2.78 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 20 2.77 43 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78 24 2.79 58 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 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 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.337- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.282 0.597 0.431- 73 0.399 0.471 0.411- 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666673760 0.666698810 0.999816350 0.416690570 0.916681100 0.999815590 0.416693360 0.666696280 0.999820110 0.166687330 0.916690320 0.999796620 0.916664830 0.416672900 0.999810340 0.916645010 0.166653800 0.999788590 0.666684700 0.416685810 0.999795940 0.166672930 0.166671230 0.999810580 0.916654820 0.916752820 0.999797390 0.916656870 0.666738210 0.999812470 0.666686600 0.916695270 0.999795540 0.166676630 0.666726010 0.999818530 0.666750900 0.166659710 0.999792210 0.416726040 0.416680230 0.999817210 0.416732530 0.166663370 0.999812830 0.166688600 0.416691530 0.999794570 0.750033610 0.749946970 0.078076430 0.750033460 0.500049600 0.078071110 0.500036970 0.749990590 0.078115440 0.000204510 0.499887170 0.078178060 0.499986180 0.999997430 0.078071360 0.249896390 0.250160990 0.078160370 0.250067810 0.000012190 0.078062950 0.000161830 0.250126180 0.078123670 0.500012000 0.500067540 0.078064960 0.250068940 0.750002520 0.078067880 0.249928220 0.499917940 0.078147460 0.000121850 0.749802730 0.078099260 0.750113230 0.249919690 0.078067590 0.750050400 0.000052400 0.078070690 0.499843410 0.250076640 0.078093310 0.999978970 0.000057170 0.078062040 0.332600560 0.333101140 0.156090160 0.084210540 0.582027650 0.156297150 0.084468060 0.333490870 0.156571770 0.833638570 0.582907550 0.155678590 0.584105240 0.082954690 0.155458820 0.584027200 0.832806390 0.155601150 0.333951220 0.082407220 0.155593130 0.834051470 0.832903900 0.155430720 0.583906780 0.582535650 0.155720130 0.584542960 0.332160070 0.155250410 0.333808880 0.583246000 0.155475820 0.834196400 0.332565090 0.155449940 0.333683250 0.832785490 0.155651120 0.083492140 0.083054530 0.155430740 0.083291370 0.833200500 0.155356650 0.833880070 0.082763910 0.155820540 0.419971200 0.415178780 0.233466290 0.419697630 0.163023160 0.234507670 0.167905280 0.414660140 0.236883390 0.668202510 0.165066770 0.235206480 0.167723300 0.667439730 0.234455430 0.917579120 0.915602240 0.234970470 0.915838430 0.667053370 0.234733440 0.667947080 0.915238580 0.234872010 0.167961800 0.163143950 0.234592960 0.915586080 0.415642780 0.234733030 0.917571210 0.165323420 0.234954810 0.668017980 0.415352980 0.235034720 0.418062350 0.914687120 0.234913350 0.417955310 0.665612730 0.235338020 0.167704640 0.915290120 0.234850370 0.667229900 0.665604910 0.235001190 0.475142460 0.352108260 0.330860500 0.396071540 0.510040110 0.318134010 0.251373350 0.431126590 0.323227230 0.086064990 0.510689360 0.320856160 0.389858590 0.440524380 0.337257010 0.169486260 0.421835500 0.313866020 0.532450280 0.466107250 0.403820070 0.282248650 0.596918330 0.430790060 0.399136320 0.471013040 0.411152420 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667376 0.66669881 0.99981635 0.41669057 0.91668110 0.99981559 0.41669336 0.66669628 0.99982011 0.16668733 0.91669032 0.99979662 0.91666483 0.41667290 0.99981034 0.91664501 0.16665380 0.99978859 0.66668470 0.41668581 0.99979594 0.16667293 0.16667123 0.99981058 0.91665482 0.91675282 0.99979739 0.91665687 0.66673821 0.99981247 0.66668660 0.91669527 0.99979554 0.16667663 0.66672601 0.99981853 0.66675090 0.16665971 0.99979221 0.41672604 0.41668023 0.99981721 0.41673253 0.16666337 0.99981283 0.16668860 0.41669153 0.99979457 0.75003361 0.74994697 0.07807643 0.75003346 0.50004960 0.07807111 0.50003697 0.74999059 0.07811544 0.00020451 0.49988717 0.07817806 0.49998618 0.99999743 0.07807136 0.24989639 0.25016099 0.07816037 0.25006781 0.00001219 0.07806295 0.00016183 0.25012618 0.07812367 0.50001200 0.50006754 0.07806496 0.25006894 0.75000252 0.07806788 0.24992822 0.49991794 0.07814746 0.00012185 0.74980273 0.07809926 0.75011323 0.24991969 0.07806759 0.75005040 0.00005240 0.07807069 0.49984341 0.25007664 0.07809331 0.99997897 0.00005717 0.07806204 0.33260056 0.33310114 0.15609016 0.08421054 0.58202765 0.15629715 0.08446806 0.33349087 0.15657177 0.83363857 0.58290755 0.15567859 0.58410524 0.08295469 0.15545882 0.58402720 0.83280639 0.15560115 0.33395122 0.08240722 0.15559313 0.83405147 0.83290390 0.15543072 0.58390678 0.58253565 0.15572013 0.58454296 0.33216007 0.15525041 0.33380888 0.58324600 0.15547582 0.83419640 0.33256509 0.15544994 0.33368325 0.83278549 0.15565112 0.08349214 0.08305453 0.15543074 0.08329137 0.83320050 0.15535665 0.83388007 0.08276391 0.15582054 0.41997120 0.41517878 0.23346629 0.41969763 0.16302316 0.23450767 0.16790528 0.41466014 0.23688339 0.66820251 0.16506677 0.23520648 0.16772330 0.66743973 0.23445543 0.91757912 0.91560224 0.23497047 0.91583843 0.66705337 0.23473344 0.66794708 0.91523858 0.23487201 0.16796180 0.16314395 0.23459296 0.91558608 0.41564278 0.23473303 0.91757121 0.16532342 0.23495481 0.66801798 0.41535298 0.23503472 0.41806235 0.91468712 0.23491335 0.41795531 0.66561273 0.23533802 0.16770464 0.91529012 0.23485037 0.66722990 0.66560491 0.23500119 0.47514246 0.35210826 0.33086050 0.39607154 0.51004011 0.31813401 0.25137335 0.43112659 0.32322723 0.08606499 0.51068936 0.32085616 0.38985859 0.44052438 0.33725701 0.16948626 0.42183550 0.31386602 0.53245028 0.46610725 0.40382007 0.28224865 0.59691833 0.43079006 0.39913632 0.47101304 0.41115242 position of ions in cartesian coordinates (Angst): 11.08715683 6.40133333 29.04707453 9.70138252 8.80154754 29.04705246 8.31563511 6.40130903 29.04718377 6.92967271 8.80163607 29.04650133 12.47277669 4.00070029 29.04689993 11.08658857 1.60013264 29.04626804 9.70134355 4.00082424 29.04648158 2.77181974 1.60029999 29.04690690 15.24483374 8.80223617 29.04652370 13.85891298 6.40171163 29.04696181 12.47314206 8.80168360 29.04646995 5.54388943 6.40159449 29.04713787 8.31607032 1.60018938 29.04637321 6.93004595 4.00077067 29.04709952 5.54416195 1.60022452 29.04697227 4.15796850 4.00087916 29.04644177 12.47284116 7.20064362 2.26830846 11.08754592 4.80124476 2.26815390 9.70139522 7.20106244 2.26944179 2.77336691 4.79968518 2.27126105 11.08673253 9.60151237 2.26816116 4.15733123 2.40193001 2.27074712 2.77254438 0.00011704 2.26791683 1.38835617 2.40159578 2.26968089 8.31568245 4.80141701 2.26797523 6.93009080 7.20117698 2.26806006 5.54219929 4.79998062 2.27037205 4.15784488 7.19925869 2.26897172 9.70184768 2.39961316 2.26805163 8.31602426 0.00050312 2.26814170 6.92800125 2.40112012 2.26879886 11.08698376 0.00054892 2.26789039 5.53403866 3.19828294 4.53479533 4.16007501 5.58836005 4.54080889 2.78517890 3.20202494 4.54878726 12.47378632 5.59680844 4.52283823 6.93577156 0.79649253 4.51645338 11.09167175 7.99622141 4.52058841 4.15930408 0.79123598 4.52035541 13.86420637 7.99715765 4.51563701 9.70297333 5.59323763 4.52404506 8.32208208 3.18924722 4.51039857 6.93410071 5.60005808 4.51694727 11.09221002 3.19313603 4.51619539 8.31601755 7.99602074 4.52204016 1.38607764 0.79745115 4.51563759 5.54224840 8.00000547 4.51348509 9.70394254 0.79466075 4.52696222 6.95770151 3.98635444 6.78275838 5.55685639 1.56527291 6.81301298 4.16019680 3.98137470 6.88203337 8.32333379 1.58489471 6.83331509 5.55945023 6.40844730 6.81149528 15.24870318 8.79118883 6.82645843 13.85158609 6.40473765 6.81957214 12.47904179 8.78769714 6.82359793 2.76655601 1.56643268 6.81549086 12.45510628 3.99080955 6.81956023 11.08948236 1.58735894 6.82600347 9.70873702 3.98802703 6.82832505 9.70553778 8.78240227 6.82479896 8.32361961 6.39090529 6.83713665 6.93318959 8.78819200 6.82296924 11.08725872 6.39083020 6.82735092 7.21975147 3.38078050 9.61229490 7.21858740 4.89716901 9.24255970 5.17687989 4.13947793 9.39053001 3.78517487 4.90340281 9.32164471 6.76434808 4.22971116 9.79812893 4.21750122 4.05026918 9.11856430 8.48706524 4.47534603 11.73194624 6.43824947 5.73133346 12.51548945 7.03622170 4.52244915 11.94496868 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4219903E+04 (-0.2538497E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.498598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004255 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792491 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400382.11834574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16168105 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00079826 eigenvalues EBANDS = 2458.95062138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.90299732 eV energy without entropy = 4219.90219906 energy(sigma->0) = 4219.90273124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4325040E+04 (-0.3928283E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.498598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004255 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792491 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400382.11834574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16168105 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00306244 eigenvalues EBANDS = -1866.08508369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.13656845 eV energy without entropy = -105.13350601 energy(sigma->0) = -105.13554764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3212850E+03 (-0.3008091E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.498598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004255 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792491 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400382.11834574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16168105 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01100906 eigenvalues EBANDS = -2187.38412699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.42154024 eV energy without entropy = -426.43254931 energy(sigma->0) = -426.42520993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8525155E+01 (-0.8391985E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.498598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004255 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792491 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400382.11834574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16168105 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01632388 eigenvalues EBANDS = -2195.91459652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94669496 eV energy without entropy = -434.96301884 energy(sigma->0) = -434.95213625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2953898E+00 (-0.2947031E+00) number of electron 674.0000015 magnetization 69.8849800 augmentation part 188.3622265 magnetization 53.5917728 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.498598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10033E+02 rms(broyden)= 0.10033E+02 rms(prec ) = 0.10107E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792491 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400382.11834574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16168105 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01603941 eigenvalues EBANDS = -2196.20970186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24208477 eV energy without entropy = -435.25812418 energy(sigma->0) = -435.24743124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.4572160E+02 (-0.1065859E+02) number of electron 674.0000016 magnetization 67.2741192 augmentation part 199.6983827 magnetization 50.9946273 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.919663 electrons x Angstroem Tr[quadrupol] -14387.240273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024744 eV added-field ion interaction 19.407437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74215E+01 rms(broyden)= 0.74207E+01 rms(prec ) = 0.80071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.03487322 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399526.23747290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.34969018 PAW double counting = 52129.54758519 -50421.75931176 entropy T*S EENTRO = 0.01352477 eigenvalues EBANDS = -2940.87777120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.52048874 eV energy without entropy = -389.53401351 energy(sigma->0) = -389.52499699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) :-0.4466281E+03 (-0.4743409E+02) number of electron 674.0000014 magnetization 65.7984987 augmentation part 181.1794922 magnetization 44.8058527 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.024126 electrons x Angstroem Tr[quadrupol] -14409.463253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.443421 eV added-field ion interaction -127.271098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15187E+02 rms(broyden)= 0.15187E+02 rms(prec ) = 0.20540E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5781 1.0108 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.93766058 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400439.65938270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38095267 PAW double counting = 55808.38844039 -54131.09411401 entropy T*S EENTRO = -0.00251715 eigenvalues EBANDS = -2286.50804411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -836.14861057 eV energy without entropy = -836.14609342 energy(sigma->0) = -836.14777152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) : 0.3416639E+03 (-0.1133113E+02) number of electron 674.0000015 magnetization 62.7550971 augmentation part 195.0430481 magnetization 51.2748156 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.496817 electrons x Angstroem Tr[quadrupol] -14407.200360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065546 eV added-field ion interaction 36.052947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90796E+01 rms(broyden)= 0.90793E+01 rms(prec ) = 0.10239E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6217 1.3773 0.3347 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.63958042 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400221.22377070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83720907 PAW double counting = 57720.80249594 -56067.65435650 entropy T*S EENTRO = 0.00129849 eigenvalues EBANDS = -2303.29558917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.48473869 eV energy without entropy = -494.48603718 energy(sigma->0) = -494.48517152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.8120589E+02 (-0.7193790E+01) number of electron 674.0000015 magnetization 59.8763885 augmentation part 200.5822073 magnetization 50.0346218 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.565189 electrons x Angstroem Tr[quadrupol] -14384.052031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009345 eV added-field ion interaction -16.985999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57267E+01 rms(broyden)= 0.57265E+01 rms(prec ) = 0.76255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 1.7510 0.6555 0.3515 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.65683567 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399516.54501717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76287806 PAW double counting = 60697.31084123 -59076.70561019 entropy T*S EENTRO = -0.03067517 eigenvalues EBANDS = -2847.13649404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27884785 eV energy without entropy = -413.24817268 energy(sigma->0) = -413.26862279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.3190307E+02 (-0.3773872E+01) number of electron 674.0000015 magnetization 57.9436199 augmentation part 200.1299542 magnetization 43.2216557 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.183262 electrons x Angstroem Tr[quadrupol] -14409.702749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.139451 eV added-field ion interaction -65.615055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37656E+01 rms(broyden)= 0.37654E+01 rms(prec ) = 0.51826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.9083 0.5916 0.5916 0.3368 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.89767387 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400142.04941108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.90324223 PAW double counting = 61448.01122464 -59822.38874130 entropy T*S EENTRO = -0.01608105 eigenvalues EBANDS = -2150.14207590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.37577483 eV energy without entropy = -381.35969379 energy(sigma->0) = -381.37041448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.1538044E+01 (-0.2007544E+01) number of electron 674.0000016 magnetization 56.4765124 augmentation part 200.4559197 magnetization 40.2698765 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.407475 electrons x Angstroem Tr[quadrupol] -14416.659314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004857 eV added-field ion interaction -14.677643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41568E+01 rms(broyden)= 0.41562E+01 rms(prec ) = 0.53179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 2.1434 0.5816 0.4594 0.4594 0.1245 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.96967899 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400263.20209571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.83079578 PAW double counting = 62041.77970405 -60419.27967461 entropy T*S EENTRO = -0.01346148 eigenvalues EBANDS = -2078.40715994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91381916 eV energy without entropy = -382.90035768 energy(sigma->0) = -382.90933200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) : 0.9592756E+01 (-0.5991972E+00) number of electron 674.0000016 magnetization 55.4851031 augmentation part 200.5844270 magnetization 39.9818570 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.013494 electrons x Angstroem Tr[quadrupol] -14410.628314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.566568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26383E+01 rms(broyden)= 0.26382E+01 rms(prec ) = 0.32608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 2.0430 0.5959 0.5959 0.4726 0.4726 0.1242 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08560598 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -400141.15783627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94839021 PAW double counting = 62657.50848964 -61042.18917520 entropy T*S EENTRO = -0.00993888 eigenvalues EBANDS = -2195.91499207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.32106283 eV energy without entropy = -373.31112395 energy(sigma->0) = -373.31774987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.7940897E+00 (-0.3044175E+00) number of electron 674.0000016 magnetization 54.6215330 augmentation part 200.9553682 magnetization 38.3695258 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.305542 electrons x Angstroem Tr[quadrupol] -14404.674784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002731 eV added-field ion interaction 15.564061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19737E+01 rms(broyden)= 0.19736E+01 rms(prec ) = 0.24836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6264 2.0626 0.6631 0.6631 0.1243 0.4314 0.4314 0.3845 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.21350946 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399995.12662311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99509531 PAW double counting = 62331.72797532 -60713.87836056 entropy T*S EENTRO = -0.00069485 eigenvalues EBANDS = -2358.86626849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.52697317 eV energy without entropy = -372.52627832 energy(sigma->0) = -372.52674155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.1409600E+01 (-0.1534756E+00) number of electron 674.0000016 magnetization 52.6418744 augmentation part 200.9754798 magnetization 37.2031858 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.392184 electrons x Angstroem Tr[quadrupol] -14400.459438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004500 eV added-field ion interaction 18.807366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12945E+01 rms(broyden)= 0.12944E+01 rms(prec ) = 0.13915E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6597 2.1271 0.8945 0.8945 0.5513 0.4303 0.4303 0.1243 0.2722 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.45504590 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399908.83730809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.09691590 PAW double counting = 62345.25049391 -60727.68937015 entropy T*S EENTRO = -0.01342624 eigenvalues EBANDS = -2446.60731836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.93657337 eV energy without entropy = -373.92314713 energy(sigma->0) = -373.93209795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.7182578E+01 (-0.1713228E+00) number of electron 674.0000015 magnetization 50.3670025 augmentation part 201.0422258 magnetization 35.3864273 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.496859 electrons x Angstroem Tr[quadrupol] -14395.298763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007222 eV added-field ion interaction 32.721826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17769E+01 rms(broyden)= 0.17768E+01 rms(prec ) = 0.21861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 2.0068 0.9630 0.9630 0.6116 0.6116 0.3946 0.3946 0.1243 0.2493 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.36678331 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399806.79790271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.66140168 PAW double counting = 62501.82324434 -60885.75915876 entropy T*S EENTRO = -0.01438701 eigenvalues EBANDS = -2563.80752581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.11915119 eV energy without entropy = -381.10476418 energy(sigma->0) = -381.11435552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.2858839E+01 (-0.1659790E+00) number of electron 674.0000015 magnetization 48.0374518 augmentation part 200.5912876 magnetization 32.6420922 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.526697 electrons x Angstroem Tr[quadrupol] -14395.761792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008116 eV added-field ion interaction 20.543601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12987E+01 rms(broyden)= 0.12987E+01 rms(prec ) = 0.15840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 1.6872 1.6872 0.9293 0.7163 0.7163 0.3826 0.3826 0.3949 0.1243 0.2732 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.18766489 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399860.91120514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.00777508 PAW double counting = 62418.62291989 -60799.64935975 entropy T*S EENTRO = -0.01774187 eigenvalues EBANDS = -2501.62643755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.97799068 eV energy without entropy = -383.96024882 energy(sigma->0) = -383.97207673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.4768176E+01 (-0.1773054E+00) number of electron 674.0000015 magnetization 45.6808147 augmentation part 200.2067451 magnetization 30.7177090 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.471669 electrons x Angstroem Tr[quadrupol] -14397.349034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006509 eV added-field ion interaction 14.175385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93340E+00 rms(broyden)= 0.93336E+00 rms(prec ) = 0.10323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 1.9244 1.9244 0.9765 0.6790 0.6790 0.6704 0.3731 0.3731 0.1243 0.2666 0.2300 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.82105635 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399914.14777770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.53885715 PAW double counting = 62310.98126760 -60689.66879524 entropy T*S EENTRO = -0.00254746 eigenvalues EBANDS = -2445.67662145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74616698 eV energy without entropy = -388.74361951 energy(sigma->0) = -388.74531782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.2749725E+01 (-0.7734071E-01) number of electron 674.0000015 magnetization 43.8518869 augmentation part 200.2051678 magnetization 29.4711628 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.591825 electrons x Angstroem Tr[quadrupol] -14396.321127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010247 eV added-field ion interaction 14.254941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68526E+00 rms(broyden)= 0.68524E+00 rms(prec ) = 0.76550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 2.0323 2.0323 0.9578 0.6771 0.6771 0.6999 0.4051 0.4051 0.3827 0.1243 0.2564 0.2564 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89687346 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399897.34205876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.57176763 PAW double counting = 62332.88164403 -60712.22311873 entropy T*S EENTRO = -0.00377005 eigenvalues EBANDS = -2462.68562324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.49589191 eV energy without entropy = -391.49212186 energy(sigma->0) = -391.49463522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10659 total energy-change (2. order) :-0.2846062E+01 (-0.5725604E-01) number of electron 674.0000015 magnetization 41.8032482 augmentation part 200.3227439 magnetization 28.1785811 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.720170 electrons x Angstroem Tr[quadrupol] -14395.616001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015173 eV added-field ion interaction 34.536091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67974E+00 rms(broyden)= 0.67973E+00 rms(prec ) = 0.76406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.1513 2.1513 0.8305 0.8305 0.7195 0.7195 0.5852 0.3975 0.3975 0.1243 0.2950 0.2672 0.2257 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.17309776 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399857.17141149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.40188064 PAW double counting = 62297.45335329 -60677.26634870 entropy T*S EENTRO = -0.00867228 eigenvalues EBANDS = -2523.33224721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.34195424 eV energy without entropy = -394.33328196 energy(sigma->0) = -394.33906348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11145 total energy-change (2. order) :-0.2475566E+01 (-0.5784854E-01) number of electron 674.0000015 magnetization 39.0647447 augmentation part 200.4343076 magnetization 26.3614880 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.829253 electrons x Angstroem Tr[quadrupol] -14394.536672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020118 eV added-field ion interaction 42.241437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63529E+00 rms(broyden)= 0.63528E+00 rms(prec ) = 0.69573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 2.2239 2.2239 1.0102 1.0102 0.7269 0.7269 0.5141 0.5141 0.3793 0.3793 0.1243 0.2637 0.2426 0.2143 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.87349838 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399820.70736937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.63730888 PAW double counting = 62213.23498801 -60592.89327702 entropy T*S EENTRO = -0.01687651 eigenvalues EBANDS = -2568.35418611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.81751998 eV energy without entropy = -396.80064347 energy(sigma->0) = -396.81189447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.2770930E+01 (-0.7897202E-01) number of electron 674.0000015 magnetization 35.7139708 augmentation part 200.4835254 magnetization 24.1691644 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.943642 electrons x Angstroem Tr[quadrupol] -14393.605028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026051 eV added-field ion interaction 50.883766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63147E+00 rms(broyden)= 0.63147E+00 rms(prec ) = 0.68525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7514 2.3071 2.3071 1.3040 1.3040 0.6876 0.6876 0.6416 0.6416 0.3838 0.3838 0.1243 0.3470 0.2546 0.2546 0.1918 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.50989465 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399789.29418904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78371010 PAW double counting = 62130.70887725 -60510.10790372 entropy T*S EENTRO = -0.01718087 eigenvalues EBANDS = -2609.58005183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58844969 eV energy without entropy = -399.57126882 energy(sigma->0) = -399.58272274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11834 total energy-change (2. order) :-0.2989954E+01 (-0.8787991E-01) number of electron 674.0000015 magnetization 30.2419393 augmentation part 200.4034780 magnetization 19.8302092 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.001754 electrons x Angstroem Tr[quadrupol] -14392.635771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029358 eV added-field ion interaction 48.039599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66431E+00 rms(broyden)= 0.66430E+00 rms(prec ) = 0.75085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 3.8881 2.2714 1.4815 1.4815 0.6983 0.6983 0.6704 0.6704 0.5502 0.3846 0.3846 0.1243 0.3059 0.2601 0.2450 0.1915 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.66242053 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399773.84721572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.67052766 PAW double counting = 62084.74638425 -60464.00446567 entropy T*S EENTRO = -0.01581367 eigenvalues EBANDS = -2623.19863453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.57840338 eV energy without entropy = -402.56258971 energy(sigma->0) = -402.57313216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12915 total energy-change (2. order) :-0.4260124E+01 (-0.1816506E+00) number of electron 674.0000015 magnetization 24.9707072 augmentation part 200.2216828 magnetization 16.9464684 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.962870 electrons x Angstroem Tr[quadrupol] -14392.581203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027123 eV added-field ion interaction 43.302036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77164E+00 rms(broyden)= 0.77163E+00 rms(prec ) = 0.88733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 5.0945 2.4025 1.5288 1.5288 0.7090 0.7090 0.6777 0.6777 0.6040 0.3818 0.3818 0.1243 0.3284 0.2588 0.2389 0.2312 0.1911 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.92709285 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399772.29251695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.59228529 PAW double counting = 61985.02246842 -60363.78712659 entropy T*S EENTRO = -0.03006458 eigenvalues EBANDS = -2621.67905942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.83852721 eV energy without entropy = -406.80846263 energy(sigma->0) = -406.82850568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12598 total energy-change (2. order) :-0.2738387E+01 (-0.1317728E+00) number of electron 674.0000015 magnetization 23.8642526 augmentation part 200.0958578 magnetization 18.2369731 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.898262 electrons x Angstroem Tr[quadrupol] -14395.264961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023606 eV added-field ion interaction 75.237632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67810E+00 rms(broyden)= 0.67809E+00 rms(prec ) = 0.74153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 5.1536 2.4144 1.5351 1.5351 0.7096 0.7096 0.6804 0.6804 0.5973 0.3817 0.3817 0.1243 0.3284 0.2591 0.2393 0.2251 0.1908 0.1961 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.86620622 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399782.41130035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43879231 PAW double counting = 61858.75224106 -60236.81006817 entropy T*S EENTRO = -0.02598422 eigenvalues EBANDS = -2644.79519511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57691451 eV energy without entropy = -409.55093029 energy(sigma->0) = -409.56825310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.6952934E+00 (-0.7782844E-02) number of electron 674.0000015 magnetization 24.5156528 augmentation part 200.0640753 magnetization 19.4094913 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.841358 electrons x Angstroem Tr[quadrupol] -14394.358721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020710 eV added-field ion interaction 47.878643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65285E+00 rms(broyden)= 0.65285E+00 rms(prec ) = 0.71400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8410 5.1236 2.3949 1.5212 1.5212 0.7094 0.7094 0.6777 0.6777 0.6113 0.3324 0.3812 0.3812 0.3385 0.1243 0.2591 0.2459 0.2459 0.1972 0.1902 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.51011299 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399787.28856783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84687149 PAW double counting = 61834.04516273 -60211.95305607 entropy T*S EENTRO = -0.02233142 eigenvalues EBANDS = -2612.81879352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27220788 eV energy without entropy = -410.24987646 energy(sigma->0) = -410.26476408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.3776477E+00 (-0.1836166E-02) number of electron 674.0000015 magnetization 25.0582791 augmentation part 200.0797294 magnetization 19.6160766 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.891194 electrons x Angstroem Tr[quadrupol] -14395.421649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023236 eV added-field ion interaction 77.304646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64728E+00 rms(broyden)= 0.64728E+00 rms(prec ) = 0.70442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 5.0413 2.3839 1.5092 1.5092 0.9643 0.7107 0.7107 0.6812 0.6812 0.5926 0.3791 0.3791 0.1243 0.3364 0.2881 0.2881 0.2600 0.2407 0.2035 0.1916 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.93359066 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399782.93777731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16800085 PAW double counting = 61844.52976060 -60222.49697693 entropy T*S EENTRO = -0.02565326 eigenvalues EBANDS = -2646.47389855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89456018 eV energy without entropy = -409.86890692 energy(sigma->0) = -409.88600909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.1999141E+00 (-0.8901937E-03) number of electron 674.0000015 magnetization 27.2061679 augmentation part 200.0904977 magnetization 21.4654147 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.931180 electrons x Angstroem Tr[quadrupol] -14396.019588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025367 eV added-field ion interaction 94.664626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63862E+00 rms(broyden)= 0.63862E+00 rms(prec ) = 0.69398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 4.9288 2.4029 2.3419 1.4949 1.4949 0.7154 0.7154 0.6970 0.6970 0.5416 0.5000 0.5000 0.3849 0.3849 0.1243 0.3240 0.2562 0.2562 0.2462 0.2011 0.1914 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.29143880 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399778.86576926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34018300 PAW double counting = 61849.48061587 -60227.45437751 entropy T*S EENTRO = -0.02802219 eigenvalues EBANDS = -2667.86710851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69464604 eV energy without entropy = -409.66662385 energy(sigma->0) = -409.68530531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12581 total energy-change (2. order) : 0.5622817E+00 (-0.6603800E-02) number of electron 674.0000015 magnetization 31.5200378 augmentation part 200.1226129 magnetization 24.6227143 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.933724 electrons x Angstroem Tr[quadrupol] -14393.284659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025506 eV added-field ion interaction 61.492547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74145E+00 rms(broyden)= 0.74145E+00 rms(prec ) = 0.85530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 5.0082 4.3572 2.3676 1.4790 1.4790 0.7217 0.7217 0.6829 0.6829 0.6686 0.6686 0.5737 0.3828 0.3828 0.1243 0.3243 0.2646 0.2646 0.2447 0.2225 0.1914 0.2020 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.11922026 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399764.68873418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98673458 PAW double counting = 61878.19124833 -60256.29082541 entropy T*S EENTRO = -0.03001361 eigenvalues EBANDS = -2648.82838805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13236431 eV energy without entropy = -409.10235071 energy(sigma->0) = -409.12235978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14557 total energy-change (2. order) : 0.1233591E+01 (-0.1586234E-01) number of electron 674.0000015 magnetization 35.8427271 augmentation part 200.1477510 magnetization 26.6646857 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.019597 electrons x Angstroem Tr[quadrupol] -14391.418417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030413 eV added-field ion interaction 54.979476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74764E+00 rms(broyden)= 0.74763E+00 rms(prec ) = 0.86568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 6.3105 5.0963 2.4374 1.4525 1.4525 0.7977 0.7977 0.7119 0.7119 0.6463 0.6463 0.6066 0.3817 0.3817 0.1243 0.3367 0.3187 0.2641 0.2478 0.2478 0.2021 0.1914 0.1752 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.60124203 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399748.43226329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49516788 PAW double counting = 61920.67111733 -60298.80638000 entropy T*S EENTRO = -0.01642766 eigenvalues EBANDS = -2658.81962297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89877291 eV energy without entropy = -407.88234525 energy(sigma->0) = -407.89329702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14691 total energy-change (2. order) : 0.4916693E+00 (-0.1589058E-01) number of electron 674.0000015 magnetization 28.2652862 augmentation part 200.1202010 magnetization 17.9643041 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.105640 electrons x Angstroem Tr[quadrupol] -14389.939462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035763 eV added-field ion interaction 46.423879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71299E+00 rms(broyden)= 0.71298E+00 rms(prec ) = 0.74832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 5.8632 2.3376 2.3561 1.3160 1.4469 1.4469 0.8312 0.8312 0.7128 0.7128 0.6833 0.6012 0.6012 0.3819 0.3819 0.1243 0.3558 0.3175 0.2596 0.2546 0.2458 0.2016 0.1913 0.1835 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.04029592 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399740.79844323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.31864671 PAW double counting = 61933.12074739 -60311.00943752 entropy T*S EENTRO = -0.00174462 eigenvalues EBANDS = -2658.48556199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.40710357 eV energy without entropy = -407.40535895 energy(sigma->0) = -407.40652203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15124 total energy-change (2. order) :-0.3102646E+01 (-0.3681702E-01) number of electron 674.0000015 magnetization 18.2916673 augmentation part 200.0579076 magnetization 10.3682645 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.934268 electrons x Angstroem Tr[quadrupol] -14394.709327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025536 eV added-field ion interaction 75.465968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52513E+00 rms(broyden)= 0.52512E+00 rms(prec ) = 0.54214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 8.8154 2.5324 2.5324 2.2459 1.4339 1.4339 1.0125 1.0125 0.7095 0.7095 0.6452 0.6452 0.5556 0.5556 0.3824 0.3824 0.1243 0.3306 0.3102 0.2583 0.2583 0.2443 0.2014 0.1914 0.1819 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.09261153 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399782.26803888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93750288 PAW double counting = 61875.30953820 -60253.08325008 entropy T*S EENTRO = -0.02455829 eigenvalues EBANDS = -2645.88194898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50974986 eV energy without entropy = -410.48519157 energy(sigma->0) = -410.50156376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16396 total energy-change (2. order) :-0.2857630E+01 (-0.7884827E-01) number of electron 674.0000015 magnetization 9.1832931 augmentation part 199.9538722 magnetization 5.7287299 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.628227 electrons x Angstroem Tr[quadrupol] -14398.930920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011546 eV added-field ion interaction 60.117327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62656E+00 rms(broyden)= 0.62653E+00 rms(prec ) = 0.64392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 11.1151 2.7611 2.7611 2.2014 1.4654 1.4654 1.0546 1.0546 0.7095 0.7095 0.6600 0.6600 0.5153 0.5153 0.3825 0.3825 0.1243 0.3282 0.3282 0.2821 0.2630 0.2477 0.2477 0.2015 0.1914 0.1723 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.75796092 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399842.89765042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23107441 PAW double counting = 61799.57532924 -60177.21323632 entropy T*S EENTRO = -0.00934343 eigenvalues EBANDS = -2570.21990805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.36737990 eV energy without entropy = -413.35803646 energy(sigma->0) = -413.36426542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15768 total energy-change (2. order) :-0.1166022E+01 (-0.4018680E-01) number of electron 674.0000015 magnetization 3.3800972 augmentation part 199.9430079 magnetization 1.8765684 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.323239 electrons x Angstroem Tr[quadrupol] -14401.407809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003057 eV added-field ion interaction 31.896328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42027E+00 rms(broyden)= 0.42025E+00 rms(prec ) = 0.43312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 12.7085 2.7338 2.7338 2.1701 1.4863 1.4863 1.0592 1.0592 0.7094 0.7094 0.6439 0.6439 0.5098 0.5098 0.3827 0.3827 0.1243 0.3446 0.3446 0.2979 0.2645 0.2438 0.2438 0.2161 0.2013 0.1914 0.1723 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.54545115 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399883.66472537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04755252 PAW double counting = 61745.68973703 -60123.43450743 entropy T*S EENTRO = 0.01429748 eigenvalues EBANDS = -2501.13960111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53340197 eV energy without entropy = -414.54769945 energy(sigma->0) = -414.53816780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14637 total energy-change (2. order) :-0.6180069E+00 (-0.1756838E-01) number of electron 674.0000015 magnetization 2.2948629 augmentation part 199.9605629 magnetization 1.7582315 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.070081 electrons x Angstroem Tr[quadrupol] -14402.763081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 3.778942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35743E+00 rms(broyden)= 0.35742E+00 rms(prec ) = 0.37108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 12.9018 2.7106 2.7106 2.1521 1.4955 1.4955 1.0486 1.0486 0.7093 0.7093 0.6299 0.6299 0.5320 0.5320 0.3830 0.3830 0.1243 0.2673 0.2673 0.3410 0.3128 0.2625 0.2625 0.2414 0.1914 0.2014 0.2068 0.1801 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43097815 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399908.35001250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42233933 PAW double counting = 61717.61133135 -60095.51420279 entropy T*S EENTRO = 0.00861928 eigenvalues EBANDS = -2448.16885545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15140886 eV energy without entropy = -415.16002814 energy(sigma->0) = -415.15428195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) : 0.1292093E+00 (-0.1539738E-02) number of electron 674.0000015 magnetization 3.9796966 augmentation part 199.9651301 magnetization 3.7350267 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.002087 electrons x Angstroem Tr[quadrupol] -14403.315227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.062729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33801E+00 rms(broyden)= 0.33801E+00 rms(prec ) = 0.34905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 12.9882 2.8397 2.8397 1.9979 1.5692 1.5692 0.9795 0.9795 0.8362 0.8362 0.7111 0.7111 0.6236 0.6236 0.5339 0.5339 0.3824 0.3824 0.1243 0.3391 0.3391 0.3018 0.2574 0.2574 0.2449 0.2015 0.1914 0.1814 0.1717 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71490832 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399914.73489145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54338848 PAW double counting = 61725.50327559 -60103.54058030 entropy T*S EENTRO = 0.00734545 eigenvalues EBANDS = -2437.92403945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02219958 eV energy without entropy = -415.02954504 energy(sigma->0) = -415.02464807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.3236545E+00 (-0.4075627E-02) number of electron 674.0000015 magnetization 3.3546044 augmentation part 199.9777322 magnetization 2.8828497 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.037168 electrons x Angstroem Tr[quadrupol] -14403.112619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.673450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26650E+00 rms(broyden)= 0.26650E+00 rms(prec ) = 0.29340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 16.4658 2.7828 2.7828 1.9440 1.9440 1.5137 1.1853 1.1853 0.9215 0.9215 0.7096 0.7096 0.6091 0.6091 0.5538 0.4766 0.4766 0.3820 0.3820 0.3598 0.1243 0.3101 0.2786 0.2575 0.2575 0.2443 0.2015 0.1914 0.1814 0.1722 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32558889 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399909.50254162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14121722 PAW double counting = 61792.19430670 -60170.71519003 entropy T*S EENTRO = 0.00706095 eigenvalues EBANDS = -2443.20468995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34585408 eV energy without entropy = -415.35291503 energy(sigma->0) = -415.34820773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13802 total energy-change (2. order) :-0.6288200E+00 (-0.7711403E-02) number of electron 674.0000015 magnetization 1.2318242 augmentation part 200.0271157 magnetization 0.9512183 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.022501 electrons x Angstroem Tr[quadrupol] -14403.999144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.213309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27960E+00 rms(broyden)= 0.27959E+00 rms(prec ) = 0.34964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 18.5769 2.6093 2.6093 2.0934 2.0934 1.4983 1.2425 1.2425 0.8813 0.8813 0.7082 0.7082 0.6625 0.6625 0.6195 0.4698 0.4698 0.3820 0.3820 0.4217 0.1243 0.3270 0.3116 0.2659 0.2579 0.2579 0.2446 0.2015 0.1914 0.1814 0.1722 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86547422 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399908.15445239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35346584 PAW double counting = 61836.90313787 -60216.00787286 entropy T*S EENTRO = 0.00378573 eigenvalues EBANDS = -2444.34660620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97467404 eV energy without entropy = -415.97845977 energy(sigma->0) = -415.97593595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) : 0.7315403E-01 (-0.3515343E-02) number of electron 674.0000015 magnetization 0.6480246 augmentation part 200.0461999 magnetization 0.7883638 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.089393 electrons x Angstroem Tr[quadrupol] -14404.672666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -2.953293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20367E+00 rms(broyden)= 0.20367E+00 rms(prec ) = 0.23328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 20.4719 2.5203 2.5203 2.2348 2.2348 1.5956 1.2941 1.2941 0.9655 0.9655 0.7092 0.7092 0.7125 0.7125 0.6245 0.5586 0.4810 0.4810 0.3821 0.3821 0.1243 0.3448 0.3190 0.2982 0.2574 0.2574 0.2453 0.2419 0.2015 0.1914 0.1814 0.1722 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69865302 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399910.90732027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28738859 PAW double counting = 61820.97083350 -60200.16517355 entropy T*S EENTRO = 0.00533684 eigenvalues EBANDS = -2437.19963191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90152001 eV energy without entropy = -415.90685684 energy(sigma->0) = -415.90329895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) :-0.2646302E+00 (-0.1548799E-02) number of electron 674.0000015 magnetization 0.7083613 augmentation part 200.0530470 magnetization 0.8961276 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117353 electrons x Angstroem Tr[quadrupol] -14404.654520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -2.476479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17805E+00 rms(broyden)= 0.17805E+00 rms(prec ) = 0.19228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 21.1813 2.5040 2.5040 2.2869 2.2869 1.6416 1.3181 1.3181 1.0020 1.0020 0.7095 0.7095 0.7088 0.7088 0.5862 0.5862 0.4872 0.4872 0.3821 0.3821 0.1243 0.3492 0.3492 0.3048 0.2592 0.2592 0.2556 0.2441 0.1914 0.2015 0.2001 0.1814 0.1722 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17529744 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399905.51815446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93660300 PAW double counting = 61817.21864740 -60196.43567890 entropy T*S EENTRO = 0.00448184 eigenvalues EBANDS = -2442.95574027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16615019 eV energy without entropy = -416.17063203 energy(sigma->0) = -416.16764413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) :-0.1997816E+00 (-0.6253969E-03) number of electron 674.0000015 magnetization 0.6982146 augmentation part 200.0558339 magnetization 0.8416959 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.098113 electrons x Angstroem Tr[quadrupol] -14404.437317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -4.997784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13633E+00 rms(broyden)= 0.13633E+00 rms(prec ) = 0.14687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 21.7372 2.4996 2.4996 2.2854 2.2854 1.6929 1.3423 1.3423 1.0424 1.0424 0.7098 0.7098 0.7409 0.7409 0.5866 0.5866 0.5914 0.5009 0.5009 0.3821 0.3821 0.3520 0.1243 0.3104 0.2989 0.2577 0.2577 0.2447 0.2489 0.2015 0.1914 0.1814 0.1670 0.1718 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65411422 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399900.17446555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68930430 PAW double counting = 61820.38839946 -60199.62642095 entropy T*S EENTRO = 0.00426282 eigenvalues EBANDS = -2445.70951990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36593184 eV energy without entropy = -416.37019466 energy(sigma->0) = -416.36735278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.1484010E+00 (-0.4604204E-03) number of electron 674.0000015 magnetization 0.6064716 augmentation part 200.0678489 magnetization 0.7386757 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.074008 electrons x Angstroem Tr[quadrupol] -14404.212475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -4.653166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13160E+00 rms(broyden)= 0.13160E+00 rms(prec ) = 0.14817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 22.0068 2.5067 2.5067 2.2951 2.2951 1.8953 1.2579 1.2579 1.0944 1.0944 0.8803 0.8803 0.7091 0.7091 0.6518 0.6518 0.6101 0.4895 0.4895 0.3821 0.3821 0.1243 0.3675 0.3179 0.3179 0.2988 0.2576 0.2576 0.2461 0.2437 0.2015 0.1914 0.1814 0.1722 0.1677 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99885315 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399892.19571996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48833877 PAW double counting = 61821.57711863 -60200.84652801 entropy T*S EENTRO = 0.00381310 eigenvalues EBANDS = -2453.94860230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51433287 eV energy without entropy = -416.51814597 energy(sigma->0) = -416.51560391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11270 total energy-change (2. order) :-0.1018892E+00 (-0.7541666E-03) number of electron 674.0000015 magnetization 0.9756406 augmentation part 200.0888819 magnetization 1.0954858 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.047941 electrons x Angstroem Tr[quadrupol] -14403.753967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -3.157259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11710E+00 rms(broyden)= 0.11710E+00 rms(prec ) = 0.13600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 21.9089 2.5166 2.5166 2.4459 2.4459 2.0120 1.3644 1.3644 1.0530 1.0530 0.9504 0.9504 0.7086 0.7086 0.6689 0.6689 0.6041 0.4914 0.4914 0.5075 0.3821 0.3821 0.1243 0.3403 0.3403 0.3062 0.2795 0.2577 0.2577 0.2440 0.2432 0.2015 0.1914 0.1814 0.1722 0.1678 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49485323 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399875.83336040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29134683 PAW double counting = 61821.78095820 -60201.09800104 entropy T*S EENTRO = 0.00337516 eigenvalues EBANDS = -2471.66378779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61622204 eV energy without entropy = -416.61959720 energy(sigma->0) = -416.61734710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.1042778E+00 (-0.6777516E-03) number of electron 674.0000015 magnetization 1.7600865 augmentation part 200.1060040 magnetization 1.7733289 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.008947 electrons x Angstroem Tr[quadrupol] -14403.053279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.589227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89193E-01 rms(broyden)= 0.89192E-01 rms(prec ) = 0.10377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 21.7104 2.5124 2.5124 2.6266 2.6266 2.1885 1.4976 1.4976 0.9993 0.9993 1.0559 1.0559 0.7089 0.7089 0.6798 0.6798 0.6110 0.6110 0.5067 0.5067 0.3821 0.3821 0.4204 0.1243 0.3501 0.3109 0.2975 0.2738 0.2578 0.2578 0.2445 0.2412 0.2015 0.1914 0.1814 0.1722 0.1678 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06295037 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399856.44241362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10357043 PAW double counting = 61829.75697260 -60209.14025108 entropy T*S EENTRO = 0.00294801 eigenvalues EBANDS = -2493.47267036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72049988 eV energy without entropy = -416.72344790 energy(sigma->0) = -416.72148255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12747 total energy-change (2. order) :-0.1966795E+00 (-0.1769727E-02) number of electron 674.0000015 magnetization 1.5513946 augmentation part 200.1311936 magnetization 1.3351269 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.079410 electrons x Angstroem Tr[quadrupol] -14401.484367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 4.755858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61727E-01 rms(broyden)= 0.61724E-01 rms(prec ) = 0.64641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 21.8443 2.5225 2.5225 2.6832 2.6832 2.3706 1.6123 1.6123 1.1102 1.1102 1.0008 1.0008 0.7090 0.7090 0.6897 0.6897 0.6511 0.6511 0.5298 0.4951 0.4951 0.3821 0.3821 0.1243 0.3546 0.3348 0.3348 0.3013 0.2707 0.2578 0.2578 0.2445 0.2418 0.2015 0.1914 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40785361 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399817.71937645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78379591 PAW double counting = 61842.72482070 -60222.17613342 entropy T*S EENTRO = 0.00254605 eigenvalues EBANDS = -2537.34907955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91717939 eV energy without entropy = -416.91972545 energy(sigma->0) = -416.91802808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.1345453E+00 (-0.6588504E-03) number of electron 674.0000015 magnetization 1.1521655 augmentation part 200.1521131 magnetization 0.9258618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.137464 electrons x Angstroem Tr[quadrupol] -14400.429266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction 7.002322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47224E-01 rms(broyden)= 0.47222E-01 rms(prec ) = 0.48809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 22.0406 4.1063 2.5360 2.5360 2.6001 2.0058 2.0058 1.4908 1.1965 1.1965 1.0021 1.0021 0.7090 0.7090 0.7591 0.7591 0.6801 0.6801 0.4970 0.4970 0.5162 0.5162 0.3821 0.3821 0.1243 0.3542 0.3354 0.3112 0.2984 0.2691 0.2578 0.2578 0.2445 0.2413 0.2015 0.1914 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65394892 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399792.02352087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57354066 PAW double counting = 61843.61598361 -60223.08891759 entropy T*S EENTRO = 0.00278664 eigenvalues EBANDS = -2565.19393984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05172472 eV energy without entropy = -417.05451136 energy(sigma->0) = -417.05265360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.4827948E-01 (-0.6254937E-03) number of electron 674.0000015 magnetization 0.8835185 augmentation part 200.1735764 magnetization 0.6903329 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.194804 electrons x Angstroem Tr[quadrupol] -14399.343379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001110 eV added-field ion interaction 8.760697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40386E-01 rms(broyden)= 0.40383E-01 rms(prec ) = 0.42125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 22.1464 5.4645 2.5401 2.5401 2.6854 2.2350 2.2350 1.2611 1.2611 1.2565 0.9867 0.9867 0.7089 0.7089 0.8231 0.8231 0.6856 0.6856 0.5776 0.5776 0.4979 0.4979 0.3821 0.3821 0.3778 0.1243 0.3419 0.3219 0.3012 0.2773 0.2613 0.2573 0.2573 0.2444 0.2413 0.2015 0.1914 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41176700 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399767.01910944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45883048 PAW double counting = 61846.57254229 -60226.09920899 entropy T*S EENTRO = 0.00273863 eigenvalues EBANDS = -2591.83595792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10000420 eV energy without entropy = -417.10274283 energy(sigma->0) = -417.10091708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) : 0.2642731E-02 (-0.5570496E-03) number of electron 674.0000015 magnetization 0.6154413 augmentation part 200.1878549 magnetization 0.4428943 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.253038 electrons x Angstroem Tr[quadrupol] -14398.080607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction 7.604732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48852E-01 rms(broyden)= 0.48850E-01 rms(prec ) = 0.55094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 22.3065 6.3849 2.5417 2.5417 2.6233 2.3889 2.3889 1.3347 1.3347 1.1414 0.9570 0.9570 0.9172 0.9172 0.7090 0.7090 0.6750 0.6750 0.6466 0.6466 0.4961 0.4961 0.5151 0.3821 0.3821 0.1243 0.3612 0.3515 0.3129 0.2988 0.2741 0.2578 0.2578 0.2505 0.2445 0.2411 0.2015 0.1914 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25503875 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399743.19300970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41312307 PAW double counting = 61855.04472762 -60234.64767576 entropy T*S EENTRO = 0.00244743 eigenvalues EBANDS = -2614.38040664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09736147 eV energy without entropy = -417.09980890 energy(sigma->0) = -417.09817728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.3239731E-01 (-0.2789024E-03) number of electron 674.0000015 magnetization 0.2343062 augmentation part 200.1892027 magnetization 0.1143382 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.275477 electrons x Angstroem Tr[quadrupol] -14397.405927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002220 eV added-field ion interaction 5.813330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40835E-01 rms(broyden)= 0.40834E-01 rms(prec ) = 0.45939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 22.5991 7.5419 2.5422 2.5422 2.5029 2.4777 2.4777 1.3867 1.3867 1.2067 1.2067 0.9655 0.9655 0.7090 0.7090 0.7836 0.7836 0.6659 0.6659 0.6937 0.5753 0.4982 0.4982 0.3821 0.3821 0.3912 0.1243 0.3525 0.3174 0.3174 0.3020 0.2718 0.2578 0.2578 0.2459 0.2441 0.2410 0.2015 0.1914 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46328962 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399732.07412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37062453 PAW double counting = 61859.73660454 -60239.36229672 entropy T*S EENTRO = 0.00231231 eigenvalues EBANDS = -2623.67456434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12975878 eV energy without entropy = -417.13207110 energy(sigma->0) = -417.13052955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.9951987E-01 (-0.3887519E-03) number of electron 674.0000015 magnetization 0.0129289 augmentation part 200.1854204 magnetization -0.0207552 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.282654 electrons x Angstroem Tr[quadrupol] -14397.641385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002337 eV added-field ion interaction 19.458199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27658E-01 rms(broyden)= 0.27657E-01 rms(prec ) = 0.30465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 22.7728 8.3444 2.5418 2.5418 2.4284 2.4284 2.1116 1.6502 1.6502 1.2959 1.2959 0.9751 0.9751 0.9081 0.9081 0.7090 0.7090 0.6702 0.6702 0.6632 0.5725 0.5725 0.4985 0.4985 0.3821 0.3821 0.1243 0.3706 0.3475 0.3212 0.3063 0.2965 0.2711 0.2578 0.2578 0.2015 0.1914 0.2410 0.2448 0.2435 0.1814 0.1722 0.1677 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.10804193 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399724.09893207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26880831 PAW double counting = 61863.22044842 -60242.85189141 entropy T*S EENTRO = 0.00213921 eigenvalues EBANDS = -2645.28628680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22927865 eV energy without entropy = -417.23141786 energy(sigma->0) = -417.22999172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.6062696E-01 (-0.1892595E-03) number of electron 674.0000015 magnetization -0.1495392 augmentation part 200.1805486 magnetization -0.1323260 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.285910 electrons x Angstroem Tr[quadrupol] -14397.181921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002391 eV added-field ion interaction 12.857914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21677E-01 rms(broyden)= 0.21676E-01 rms(prec ) = 0.23854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 22.9517 6.8406 2.4791 2.4791 2.3394 2.2260 2.0880 2.0880 1.2293 1.2293 0.8677 0.8677 0.7317 0.7317 0.7454 0.6785 0.5188 0.5188 0.5612 0.5612 0.5026 0.1422 0.3898 0.3898 0.3635 0.1658 0.1683 0.1719 0.1845 0.1964 0.2067 0.3094 0.3023 0.3023 0.2702 0.2603 0.2603 0.2403 0.2450 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.50770215 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399722.00198161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21147484 PAW double counting = 61863.04052232 -60242.65594131 entropy T*S EENTRO = 0.00197361 eigenvalues EBANDS = -2640.80204937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28990561 eV energy without entropy = -417.29187922 energy(sigma->0) = -417.29056348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.5197631E-02 (-0.1823509E-03) number of electron 674.0000015 magnetization 0.0132292 augmentation part 200.1666749 magnetization 0.0767232 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.253615 electrons x Angstroem Tr[quadrupol] -14397.354191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001882 eV added-field ion interaction 9.135472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16588E-01 rms(broyden)= 0.16586E-01 rms(prec ) = 0.17672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 22.6904 7.8031 2.5058 2.5058 2.6411 2.3118 2.3118 1.6649 1.3247 1.3247 0.8507 0.8507 0.7679 0.7679 0.8386 0.7048 0.5236 0.5236 0.5732 0.5732 0.5530 0.4850 0.3904 0.1431 0.3593 0.3426 0.1658 0.1683 0.1722 0.1845 0.1962 0.2065 0.3140 0.3041 0.2891 0.2605 0.2605 0.2699 0.2407 0.2449 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.78576962 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399730.99278836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24434210 PAW double counting = 61854.03212515 -60233.55572226 entropy T*S EENTRO = 0.00231487 eigenvalues EBANDS = -2628.21953812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29510324 eV energy without entropy = -417.29741811 energy(sigma->0) = -417.29587486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.3273395E-01 (-0.1059687E-03) number of electron 674.0000015 magnetization 0.0558307 augmentation part 200.1609564 magnetization 0.0796333 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.247953 electrons x Angstroem Tr[quadrupol] -14397.203228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001799 eV added-field ion interaction 8.191717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11609E-01 rms(broyden)= 0.11608E-01 rms(prec ) = 0.14254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 22.7002 8.7179 2.4971 2.4971 2.7669 2.3749 2.3749 1.4517 1.4159 1.4159 1.0358 0.8572 0.8572 0.7577 0.7577 0.7380 0.6393 0.5197 0.5197 0.5506 0.5506 0.5115 0.4130 0.1441 0.3880 0.3602 0.1658 0.1683 0.1718 0.1849 0.1963 0.2067 0.3150 0.3150 0.3044 0.2849 0.2705 0.2605 0.2605 0.2407 0.2449 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.84209849 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399730.22814769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21944095 PAW double counting = 61854.71579412 -60234.22365379 entropy T*S EENTRO = 0.00219525 eigenvalues EBANDS = -2628.06395827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32783719 eV energy without entropy = -417.33003244 energy(sigma->0) = -417.32856894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.3667330E-01 (-0.6498402E-04) number of electron 674.0000015 magnetization -0.0013533 augmentation part 200.1586018 magnetization 0.0031338 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.240865 electrons x Angstroem Tr[quadrupol] -14397.079379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001697 eV added-field ion interaction 7.238873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17549E-01 rms(broyden)= 0.17549E-01 rms(prec ) = 0.25231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 22.8906 9.6457 2.5000 2.5000 2.8222 2.3693 2.3693 1.6022 1.4502 1.4502 1.0036 0.8610 0.8610 0.8140 0.7278 0.7278 0.6963 0.6043 0.6043 0.5204 0.5204 0.5507 0.4556 0.4132 0.1448 0.3551 0.3551 0.3282 0.1658 0.1683 0.1717 0.1850 0.1962 0.2066 0.3050 0.3006 0.2753 0.2609 0.2609 0.2680 0.2406 0.2448 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88935546 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399729.41309203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18637665 PAW double counting = 61854.33044700 -60233.83287777 entropy T*S EENTRO = 0.00220730 eigenvalues EBANDS = -2627.93532087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36451050 eV energy without entropy = -417.36671779 energy(sigma->0) = -417.36524626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.3913821E-01 (-0.3142164E-04) number of electron 674.0000015 magnetization -0.0349818 augmentation part 200.1603904 magnetization -0.0267702 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.239413 electrons x Angstroem Tr[quadrupol] -14397.433132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction 15.767117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14985E-01 rms(broyden)= 0.14985E-01 rms(prec ) = 0.21260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 22.9917 10.4069 2.4964 2.4964 2.8724 2.4052 2.4052 1.5225 1.5225 1.4621 1.1364 1.0187 0.8578 0.8578 0.7448 0.7448 0.8002 0.5206 0.5206 0.5749 0.5749 0.5812 0.5298 0.4884 0.3933 0.1444 0.3566 0.3566 0.1658 0.1683 0.1718 0.1849 0.1962 0.2066 0.3148 0.3043 0.2981 0.2608 0.2608 0.2707 0.2651 0.2406 0.2449 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.41761946 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399728.44505116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14449990 PAW double counting = 61853.19888615 -60232.70633474 entropy T*S EENTRO = 0.00225705 eigenvalues EBANDS = -2637.42391911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40364870 eV energy without entropy = -417.40590575 energy(sigma->0) = -417.40440105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) :-0.2594385E-01 (-0.2122899E-04) number of electron 674.0000015 magnetization -0.0673087 augmentation part 200.1612508 magnetization -0.0561752 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.230918 electrons x Angstroem Tr[quadrupol] -14397.637403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001560 eV added-field ion interaction 19.341464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13749E-01 rms(broyden)= 0.13749E-01 rms(prec ) = 0.19244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 17.2785 7.6702 2.5868 2.5868 2.6915 2.1920 2.1920 1.7141 1.2898 1.0295 1.0295 0.7284 0.7284 0.7207 0.7207 0.7227 0.7227 0.5941 0.5183 0.5183 0.4655 0.1186 0.4101 0.3914 0.3616 0.1723 0.1658 0.1674 0.1884 0.2010 0.2143 0.3159 0.3159 0.3012 0.2892 0.2712 0.2594 0.2528 0.2433 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99208408 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399728.83862208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11829535 PAW double counting = 61852.55723334 -60232.07194133 entropy T*S EENTRO = 0.00229944 eigenvalues EBANDS = -2640.59733512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42959255 eV energy without entropy = -417.43189199 energy(sigma->0) = -417.43035903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9420 total energy-change (2. order) :-0.3868903E-02 (-0.7552384E-05) number of electron 674.0000015 magnetization -0.0555003 augmentation part 200.1614244 magnetization -0.0359277 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.222997 electrons x Angstroem Tr[quadrupol] -14397.814961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001455 eV added-field ion interaction 20.674053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78809E-02 rms(broyden)= 0.78806E-02 rms(prec ) = 0.10549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 17.4487 7.8428 2.6162 2.6162 2.6926 2.2799 2.2799 2.0563 1.2869 1.0552 1.0552 0.7289 0.7289 0.7149 0.7149 0.7223 0.7223 0.6258 0.5174 0.5174 0.5367 0.4797 0.1189 0.4100 0.3804 0.3581 0.1722 0.1657 0.1675 0.1876 0.2008 0.2146 0.3088 0.3088 0.3014 0.2812 0.2706 0.2408 0.2433 0.2540 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.32477802 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399730.73955513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11881752 PAW double counting = 61852.70752261 -60232.23082296 entropy T*S EENTRO = 0.00233632 eigenvalues EBANDS = -2640.02493160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43346145 eV energy without entropy = -417.43579777 energy(sigma->0) = -417.43424022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9566 total energy-change (2. order) :-0.5607183E-02 (-0.9292302E-05) number of electron 674.0000015 magnetization -0.0325904 augmentation part 200.1608374 magnetization -0.0170414 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.218177 electrons x Angstroem Tr[quadrupol] -14397.539518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001393 eV added-field ion interaction 13.717592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40266E-02 rms(broyden)= 0.40261E-02 rms(prec ) = 0.44396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 17.4449 8.1828 2.6599 2.6599 2.5416 2.5416 2.3492 2.3492 1.2974 1.0736 1.0736 0.7306 0.7306 0.7619 0.7619 0.7499 0.7499 0.7144 0.6173 0.5343 0.5343 0.4493 0.4493 0.1119 0.4035 0.3647 0.3366 0.1722 0.1657 0.1675 0.1867 0.2007 0.2131 0.3126 0.3016 0.2973 0.2739 0.2701 0.2527 0.2474 0.2409 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36837930 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399732.19589462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11638954 PAW double counting = 61852.62055736 -60232.14671454 entropy T*S EENTRO = 0.00230670 eigenvalues EBANDS = -2631.61248614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43906863 eV energy without entropy = -417.44137534 energy(sigma->0) = -417.43983753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9053 total energy-change (2. order) :-0.2935348E-02 (-0.7878360E-05) number of electron 674.0000015 magnetization 0.0000449 augmentation part 200.1605021 magnetization 0.0109515 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.209632 electrons x Angstroem Tr[quadrupol] -14397.461803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 10.052991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28382E-02 rms(broyden)= 0.28378E-02 rms(prec ) = 0.30565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 17.4508 8.9848 2.5627 2.5627 2.8233 2.8233 2.2722 2.2722 1.2449 1.2449 1.0724 1.0724 0.7649 0.7649 0.7641 0.7641 0.7017 0.7017 0.6256 0.5569 0.5569 0.4909 0.4909 0.1079 0.4030 0.3697 0.3618 0.1721 0.1657 0.1675 0.1867 0.2002 0.2126 0.3276 0.3125 0.3017 0.2953 0.2730 0.2696 0.2528 0.2469 0.2409 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.70388517 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399734.06346464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11620043 PAW double counting = 61852.25508795 -60231.78151404 entropy T*S EENTRO = 0.00233519 eigenvalues EBANDS = -2626.08292780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44200398 eV energy without entropy = -417.44433917 energy(sigma->0) = -417.44278238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8218 total energy-change (2. order) :-0.1445633E-02 (-0.4489144E-05) number of electron 674.0000015 magnetization 0.0099215 augmentation part 200.1603817 magnetization 0.0132461 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.205266 electrons x Angstroem Tr[quadrupol] -14397.409726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction 8.006328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23356E-02 rms(broyden)= 0.23353E-02 rms(prec ) = 0.26124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 17.5881 9.6367 2.5298 2.5298 3.0342 2.8257 2.2815 2.2815 1.4246 1.4246 1.0582 1.0582 0.7962 0.7962 0.7850 0.7850 0.7215 0.6809 0.5861 0.5861 0.5495 0.5495 0.4886 0.1041 0.4104 0.3986 0.3596 0.3565 0.1720 0.1657 0.1675 0.1865 0.2000 0.2097 0.3138 0.3138 0.3007 0.2937 0.2529 0.2458 0.2410 0.2431 0.2692 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65727463 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399735.03330752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11655484 PAW double counting = 61851.84807157 -60231.37188082 entropy T*S EENTRO = 0.00231850 eigenvalues EBANDS = -2623.07087458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44344961 eV energy without entropy = -417.44576811 energy(sigma->0) = -417.44422245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7389 total energy-change (2. order) :-0.8282836E-03 (-0.2271637E-05) number of electron 674.0000015 magnetization 0.0061090 augmentation part 200.1603861 magnetization 0.0055664 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.202961 electrons x Angstroem Tr[quadrupol] -14397.365374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction 6.705288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13160E-02 rms(broyden)= 0.13156E-02 rms(prec ) = 0.14525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 14.7174 7.4769 2.2295 2.2295 2.9758 2.6431 2.1227 2.1227 1.1989 1.1989 0.7698 0.7698 0.8926 0.8926 0.7082 0.5658 0.5658 0.6110 0.6110 0.6076 0.5396 0.0951 0.4121 0.3742 0.3742 0.1853 0.1722 0.1657 0.1672 0.3355 0.3091 0.3010 0.2856 0.2721 0.2690 0.2640 0.2377 0.2377 0.2473 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35626264 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399735.47630268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11676372 PAW double counting = 61851.51165434 -60231.03301961 entropy T*S EENTRO = 0.00230839 eigenvalues EBANDS = -2621.33033846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44427790 eV energy without entropy = -417.44658629 energy(sigma->0) = -417.44504736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6802 total energy-change (2. order) :-0.4974487E-03 (-0.1098906E-05) number of electron 674.0000015 magnetization 0.0011019 augmentation part 200.1604602 magnetization 0.0004829 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.201692 electrons x Angstroem Tr[quadrupol] -14397.347513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001190 eV added-field ion interaction 6.061574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12188E-02 rms(broyden)= 0.12185E-02 rms(prec ) = 0.15400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 14.7170 7.9431 3.1463 2.2511 2.2511 2.6722 2.1921 2.1921 1.3448 1.3448 0.7604 0.7604 0.9436 0.9436 0.7511 0.6630 0.6328 0.6328 0.5681 0.5681 0.5679 0.0958 0.4271 0.3795 0.3774 0.3544 0.1855 0.1657 0.1673 0.1722 0.3223 0.3098 0.2948 0.2727 0.2690 0.2669 0.2364 0.2377 0.2541 0.2467 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.71256363 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399735.75956430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11681975 PAW double counting = 61851.45488155 -60230.97598195 entropy T*S EENTRO = 0.00230170 eigenvalues EBANDS = -2620.40418950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44477535 eV energy without entropy = -417.44707704 energy(sigma->0) = -417.44554258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7050 total energy-change (2. order) :-0.7269758E-03 (-0.1430818E-05) number of electron 674.0000015 magnetization -0.0022547 augmentation part 200.1605870 magnetization -0.0024686 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.199869 electrons x Angstroem Tr[quadrupol] -14397.667442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001169 eV added-field ion interaction 11.970155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10028E-02 rms(broyden)= 0.10025E-02 rms(prec ) = 0.12917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 14.8331 8.0606 3.4266 2.2530 2.2530 2.6429 2.2412 2.2412 1.6101 1.1466 1.1466 0.7614 0.7614 0.9058 0.9058 0.6866 0.6299 0.6299 0.6184 0.5549 0.5549 0.4742 0.0963 0.4017 0.3738 0.3738 0.1854 0.1722 0.1657 0.1674 0.3466 0.3146 0.3088 0.2944 0.2282 0.2718 0.2666 0.2684 0.2393 0.2432 0.2487 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.62116620 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.14259342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11699994 PAW double counting = 61851.54318542 -60231.06505519 entropy T*S EENTRO = 0.00232245 eigenvalues EBANDS = -2625.92992149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44550232 eV energy without entropy = -417.44782478 energy(sigma->0) = -417.44627647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5211 total energy-change (2. order) :-0.3592913E-03 (-0.5599348E-06) number of electron 674.0000015 magnetization -0.0014225 augmentation part 200.1606789 magnetization -0.0009005 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.198791 electrons x Angstroem Tr[quadrupol] -14397.796813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction 14.278058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66259E-03 rms(broyden)= 0.66211E-03 rms(prec ) = 0.86632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 15.0907 8.0897 3.5615 2.2554 2.2554 2.6281 2.3322 2.3322 2.0832 1.1552 1.1552 0.7642 0.7642 0.9269 0.9269 0.7210 0.6204 0.6204 0.5481 0.5481 0.6183 0.5860 0.0947 0.4416 0.3927 0.3753 0.3524 0.1853 0.1657 0.1671 0.1722 0.3251 0.2203 0.3119 0.2980 0.2934 0.2614 0.2720 0.2700 0.2388 0.2483 0.2432 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.92908126 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.35542053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11709494 PAW double counting = 61851.58336022 -60231.10592907 entropy T*S EENTRO = 0.00231006 eigenvalues EBANDS = -2628.02475226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44586161 eV energy without entropy = -417.44817168 energy(sigma->0) = -417.44663163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4699 total energy-change (2. order) :-0.2283740E-03 (-0.3385696E-06) number of electron 674.0000015 magnetization -0.0006561 augmentation part 200.1606694 magnetization -0.0004933 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.198252 electrons x Angstroem Tr[quadrupol] -14397.833139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction 14.830911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43577E-03 rms(broyden)= 0.43505E-03 rms(prec ) = 0.58130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 15.0735 8.1633 3.7940 2.2596 2.2596 2.4848 2.4848 2.4726 2.0285 1.1970 1.1970 0.7674 0.7674 0.9384 0.9384 0.7470 0.6544 0.6544 0.5568 0.5568 0.6336 0.5908 0.5063 0.0943 0.4384 0.3930 0.3757 0.1853 0.1657 0.1672 0.1722 0.3492 0.3204 0.2204 0.3088 0.2960 0.2883 0.2389 0.2432 0.2462 0.2483 0.2612 0.2722 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.48194058 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.52219561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11735427 PAW double counting = 61851.57837600 -60231.10069114 entropy T*S EENTRO = 0.00231262 eigenvalues EBANDS = -2628.41158046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44608999 eV energy without entropy = -417.44840261 energy(sigma->0) = -417.44686086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3980 total energy-change (2. order) :-0.1314999E-03 (-0.1486170E-06) number of electron 674.0000015 magnetization -0.0005567 augmentation part 200.1606068 magnetization -0.0005908 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.197942 electrons x Angstroem Tr[quadrupol] -14397.837821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001146 eV added-field ion interaction 14.807687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24631E-03 rms(broyden)= 0.24504E-03 rms(prec ) = 0.29581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 10.4910 4.7053 3.6279 2.5191 2.5191 1.8055 1.8055 1.9048 1.6285 1.0899 1.0899 0.9474 0.9474 0.7087 0.7087 0.7328 0.7328 0.6788 0.6409 0.5397 0.0863 0.4661 0.4140 0.4004 0.1657 0.1670 0.1831 0.3770 0.3566 0.3193 0.3176 0.2957 0.2268 0.2311 0.2769 0.2710 0.2604 0.2464 0.2460 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.45872006 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.65665303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11762365 PAW double counting = 61851.60091268 -60231.12334078 entropy T*S EENTRO = 0.00230861 eigenvalues EBANDS = -2628.25418643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44622149 eV energy without entropy = -417.44853010 energy(sigma->0) = -417.44699102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4130 total energy-change (2. order) :-0.1115307E-03 (-0.1576512E-06) number of electron 674.0000015 magnetization 0.0015937 augmentation part 200.1605854 magnetization 0.0016801 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.197651 electrons x Angstroem Tr[quadrupol] -14397.813426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction 14.196178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19854E-03 rms(broyden)= 0.19696E-03 rms(prec ) = 0.23684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 10.4766 4.6832 3.6448 2.5960 2.5960 1.8524 1.8524 1.9026 1.6909 1.0992 1.0992 0.9626 0.9626 0.7094 0.7094 0.7444 0.7191 0.7012 0.6475 0.5359 0.0855 0.4714 0.4168 0.4236 0.3985 0.1658 0.1670 0.1829 0.3552 0.3678 0.3187 0.3154 0.2957 0.2270 0.2290 0.2710 0.2761 0.2594 0.2452 0.2464 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.84721486 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.80216205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11775066 PAW double counting = 61851.58961254 -60231.11217272 entropy T*S EENTRO = 0.00231248 eigenvalues EBANDS = -2627.49728257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44633302 eV energy without entropy = -417.44864550 energy(sigma->0) = -417.44710385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.3332306E-04 (-0.6315838E-07) number of electron 674.0000015 magnetization 0.0009522 augmentation part 200.1605565 magnetization 0.0005840 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.197623 electrons x Angstroem Tr[quadrupol] -14397.784515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction 13.604533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20564E-03 rms(broyden)= 0.20413E-03 rms(prec ) = 0.24928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 10.5705 4.6948 3.7474 2.6978 2.6978 1.8924 1.8924 2.1098 1.8222 1.1465 1.1465 1.0655 0.9052 0.9052 0.7125 0.7125 0.7232 0.7232 0.6650 0.6103 0.5460 0.0856 0.4606 0.4241 0.3985 0.1670 0.1658 0.1827 0.3712 0.3565 0.2061 0.3257 0.3171 0.2268 0.2959 0.2402 0.2450 0.2477 0.2539 0.2771 0.2771 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.25556994 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.84651507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11788459 PAW double counting = 61851.59038309 -60231.11289939 entropy T*S EENTRO = 0.00231041 eigenvalues EBANDS = -2626.86149367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44636634 eV energy without entropy = -417.44867675 energy(sigma->0) = -417.44713648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.4194348E-04 (-0.7392829E-07) number of electron 674.0000015 magnetization 0.0017899 augmentation part 200.1605525 magnetization 0.0015706 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.197573 electrons x Angstroem Tr[quadrupol] -14397.754993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001142 eV added-field ion interaction 13.011658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13525E-03 rms(broyden)= 0.13295E-03 rms(prec ) = 0.14864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 10.5286 5.2880 3.7136 2.7908 2.7908 1.7844 1.7844 2.2082 1.7895 1.6688 1.1284 1.1284 0.9337 0.9337 0.7116 0.7116 0.7790 0.7133 0.7133 0.6266 0.5456 0.0758 0.4988 0.4245 0.4245 0.3925 0.3697 0.3518 0.1658 0.1669 0.1778 0.1919 0.3180 0.3140 0.2959 0.2260 0.2757 0.2710 0.2668 0.2381 0.2487 0.2487 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.66269530 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.87525896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11786272 PAW double counting = 61851.54772923 -60231.07016114 entropy T*S EENTRO = 0.00231244 eigenvalues EBANDS = -2626.23998163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44640829 eV energy without entropy = -417.44872073 energy(sigma->0) = -417.44717910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2898 total energy-change (2. order) :-0.1110536E-04 (-0.3343473E-07) number of electron 674.0000015 magnetization 0.0007199 augmentation part 200.1605383 magnetization 0.0003359 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.197536 electrons x Angstroem Tr[quadrupol] -14397.725580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001142 eV added-field ion interaction 12.419803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12699E-03 rms(broyden)= 0.12454E-03 rms(prec ) = 0.14105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 10.5888 5.5243 3.7161 2.8445 2.8445 1.8282 1.8282 2.2889 1.7755 1.7755 1.1304 1.1304 0.9432 0.9432 0.7109 0.7109 0.8092 0.7232 0.7232 0.6259 0.5834 0.5404 0.0703 0.4248 0.4248 0.3930 0.3767 0.3500 0.1667 0.1658 0.1783 0.1909 0.3159 0.3159 0.2191 0.3007 0.2942 0.2751 0.2710 0.2633 0.2345 0.2469 0.2469 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.07084071 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.90663926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11796236 PAW double counting = 61851.53260477 -60231.05505177 entropy T*S EENTRO = 0.00231219 eigenvalues EBANDS = -2625.61684215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44641939 eV energy without entropy = -417.44873158 energy(sigma->0) = -417.44719012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2622 total energy-change (2. order) :-0.1449160E-05 (-0.1408344E-07) number of electron 674.0000015 magnetization 0.0007199 augmentation part 200.1605383 magnetization 0.0003359 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.197485 electrons x Angstroem Tr[quadrupol] -14397.726142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction 12.416586 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.06762500 Ewald energy TEWEN = 349901.45776045 -Hartree energ DENC = -399736.92367462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11796954 PAW double counting = 61851.51586177 -60231.03835580 entropy T*S EENTRO = 0.00231143 eigenvalues EBANDS = -2625.59655191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44642084 eV energy without entropy = -417.44873227 energy(sigma->0) = -417.44719132 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0033 2 -74.0021 3 -74.0043 4 -73.9999 5 -73.9974 6 -73.9822 7 -74.0002 8 -73.9973 9 -73.9837 10 -73.9978 11 -74.0004 12 -73.9992 13 -73.9831 14 -73.9972 15 -73.9973 16 -73.9812 17 -74.5123 18 -74.5050 19 -74.5136 20 -74.4980 21 -74.5106 22 -74.4988 23 -74.5063 24 -74.4770 25 -74.5112 26 -74.5140 27 -74.4995 28 -74.4834 29 -74.5258 30 -74.5205 31 -74.4792 32 -74.5214 33 -74.4837 34 -74.4762 35 -74.4973 36 -74.4868 37 -74.4838 38 -74.4894 39 -74.4901 40 -74.4836 41 -74.4841 42 -74.4929 43 -74.4902 44 -74.4892 45 -74.4873 46 -74.4933 47 -74.4891 48 -74.4813 49 -74.0240 50 -73.9571 51 -74.2935 52 -73.9650 53 -73.9592 54 -73.9798 55 -73.9540 56 -73.9951 57 -73.9587 58 -73.9595 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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) -37.66941 E6 (eV) : -19.9026 E8 (eV) : -17.7668 % 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 385501.91726384743.23367************ -194.00434 334.58186 156.24092 Hartree395649.28859395056.19927************ -74.68736 224.25093 184.57894 E(xc) -2991.23024 -2991.96035 -3010.67092 -0.49720 0.42127 -0.19160 Local ************************799135.78709 241.79435 -551.75764 -350.78227 n-local 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-.149E+01 -.274E-05 -.220E-03 0.982E-03 ----------------------------------------------------------------------------------------------- -.137E+02 0.244E+01 0.321E+02 0.981E-12 0.853E-13 -.271E-10 0.137E+02 -.244E+01 -.320E+02 -.379E-03 -.572E-03 -.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08716 6.40133 29.04707 -0.007387 0.007186 -0.159009 9.70138 8.80155 29.04705 -0.001304 -0.004188 -0.161402 8.31564 6.40131 29.04718 0.005160 0.007432 -0.157721 6.92967 8.80164 29.04650 -0.002730 0.004336 -0.188285 12.47278 4.00070 29.04690 -0.007071 -0.002750 -0.146910 11.08659 1.60013 29.04627 -0.016002 -0.002725 -0.186305 9.70134 4.00082 29.04648 -0.001746 -0.002645 -0.185527 2.77182 1.60030 29.04691 -0.008180 0.002194 -0.151021 15.24483 8.80224 29.04652 -0.002909 0.017560 -0.180440 13.85891 6.40171 29.04696 -0.004600 0.011215 -0.147933 12.47314 8.80168 29.04647 0.000610 0.004748 -0.182436 5.54389 6.40159 29.04714 0.000269 0.010630 -0.148445 8.31607 1.60019 29.04637 0.012712 -0.004316 -0.186147 6.93005 4.00077 29.04710 0.006867 -0.000034 -0.149617 5.54416 1.60022 29.04697 0.005140 -0.003588 -0.148904 4.15797 4.00088 29.04644 -0.003954 0.002131 -0.166213 12.47284 7.20064 2.26831 -0.001797 -0.022032 0.106896 11.08755 4.80124 2.26815 0.014226 0.002355 0.100321 9.70140 7.20106 2.26944 0.003087 -0.007804 0.148484 2.77337 4.79969 2.27126 0.035582 -0.034376 0.204734 11.08673 9.60151 2.26816 -0.013875 -0.005475 0.102587 4.15733 2.40193 2.27075 -0.016281 0.032162 0.188264 2.77254 0.00012 2.26792 0.015790 0.001499 0.091622 1.38836 2.40160 2.26968 0.072744 0.033864 0.154031 8.31568 4.80142 2.26798 0.005173 0.006988 0.092443 6.93009 7.20118 2.26806 0.009696 -0.003133 0.099505 5.54220 4.79998 2.27037 -0.039305 -0.026376 0.167783 4.15784 7.19926 2.26897 -0.001352 -0.064717 0.125290 9.70185 2.39961 2.26805 0.019674 -0.019581 0.099349 8.31602 0.00050 2.26814 0.010748 0.005876 0.099285 6.92800 2.40112 2.26880 -0.052861 0.018648 0.118779 11.08698 0.00055 2.26789 0.004498 0.009942 0.087184 5.53404 3.19828 4.53480 0.008407 0.001820 0.049434 4.16008 5.58836 4.54081 0.003275 0.004620 0.056303 2.78518 3.20202 4.54879 -0.003590 -0.002320 0.052848 12.47379 5.59681 4.52284 0.000121 -0.002333 0.063089 6.93577 0.79649 4.51645 -0.000524 0.005233 0.057758 11.09167 7.99622 4.52059 0.006077 0.006613 0.051071 4.15930 0.79124 4.52036 0.000736 0.005639 0.063340 13.86421 7.99716 4.51564 0.001830 0.000880 0.056869 9.70297 5.59324 4.52405 0.000144 -0.009185 0.050473 8.32208 3.18925 4.51040 -0.007422 0.001262 0.059781 6.93410 5.60006 4.51695 -0.001903 -0.007371 0.062098 11.09221 3.19314 4.51620 -0.002451 -0.001420 0.060935 8.31602 7.99602 4.52204 -0.008522 0.005504 0.051252 1.38608 0.79745 4.51564 -0.000874 0.002046 0.055764 5.54225 8.00001 4.51349 -0.002324 -0.001250 0.057192 9.70394 0.79466 4.52696 0.001697 0.003703 0.048280 6.95770 3.98635 6.78276 -0.009740 0.005235 -0.009888 5.55686 1.56527 6.81301 -0.006465 0.015237 -0.001763 4.16020 3.98137 6.88203 0.005891 -0.003682 -0.109064 8.32333 1.58489 6.83332 -0.000602 0.004034 -0.011191 5.55945 6.40845 6.81150 -0.007251 -0.020102 0.004450 15.24870 8.79119 6.82646 0.002970 0.005881 -0.020117 13.85159 6.40474 6.81957 0.007515 -0.012098 -0.010324 12.47904 8.78770 6.82360 -0.003261 0.000505 -0.021339 2.76656 1.56643 6.81549 0.008583 0.015514 -0.002720 12.45511 3.99081 6.81956 0.015579 -0.001843 -0.010920 11.08948 1.58736 6.82600 -0.006285 -0.003193 -0.014231 9.70874 3.98803 6.82833 -0.005858 0.003104 -0.016982 9.70554 8.78240 6.82480 -0.004807 0.001060 -0.020932 8.32362 6.39091 6.83714 -0.005532 -0.005910 0.000025 6.93319 8.78819 6.82297 0.001819 -0.002418 -0.022844 11.08726 6.39083 6.82735 -0.001442 -0.001574 -0.021435 7.21975 3.38078 9.61229 0.138501 -0.032212 -0.092748 7.21859 4.89717 9.24256 0.290473 0.293111 -0.458060 5.17688 4.13948 9.39053 -0.010726 0.030439 -0.080206 3.78517 4.90340 9.32164 -0.032997 0.012040 0.042976 6.76435 4.22971 9.79813 -0.593594 -0.213783 -1.199358 4.21750 4.05027 9.11856 -0.324276 -0.041721 0.009642 8.48707 4.47535 11.73195 -0.529042 0.358595 0.314115 6.43825 5.73133 12.51549 0.417373 -0.243547 -0.679028 7.03622 4.52245 11.94497 0.617877 -0.151139 2.195212 ----------------------------------------------------------------------------------- total drift: 0.000461 0.000347 0.000963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1158351384 eV energy without entropy= -455.1181465730 energy(sigma->0) = -455.11660562 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.198 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.614 0.351 2.114 66 1.151 0.636 0.352 2.139 67 1.143 0.724 0.339 2.205 68 1.168 0.623 0.349 2.140 69 0.148 0.645 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.778 72 0.155 0.621 0.000 0.776 73 0.526 0.687 0.108 1.322 -------------------------------------------------- tot 29.47 21.53 462.36 513.35 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): 6137.759 User time (sec): 5175.945 System time (sec): 961.814 Elapsed time (sec): 6143.355 Maximum memory used (kb): 218800. Average memory used (kb): N/A Minor page faults: 237195 Major page faults: 0 Voluntary context switches: 3481