vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 20:25:34 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 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77 19 2.78 2 0.417 0.917 1.000- 1 2.77 8 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77 19 2.78 3 0.417 0.667 1.000- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 2.77 25 2.77 26 2.77 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 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 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 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 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 4 2.77 11 2.77 10 2.77 12 2.77 32 2.77 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 28 2.78 17 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 2.77 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 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 2.77 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 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 2.77 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.77 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 12 2.78 14 2.78 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 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 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.77 13 2.77 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 31 2.77 17 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 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 36 2.77 43 2.77 27 2.78 40 2.78 20 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 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 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 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 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 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.283 0.595 0.431- 73 0.399 0.474 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666685160 0.666686600 0.999931600 0.416687770 0.916683690 0.999931600 0.416689610 0.666685200 0.999933780 0.166689480 0.916683230 0.999927020 0.916677530 0.416678600 0.999925310 0.916671810 0.166668080 0.999921890 0.666685280 0.416685480 0.999925870 0.166683680 0.166674580 0.999925890 0.916676730 0.916708530 0.999926030 0.916676680 0.666704720 0.999927590 0.666687670 0.916686270 0.999925050 0.166684250 0.666698860 0.999931510 0.666712560 0.166672740 0.999923860 0.416703540 0.416681400 0.999930610 0.416706800 0.166674430 0.999927370 0.166689920 0.416685970 0.999920920 0.750020040 0.749989930 0.077968120 0.750018640 0.500029770 0.077966580 0.500023390 0.750004520 0.077981320 0.000087480 0.499965480 0.078002520 0.500005910 0.000007130 0.077966020 0.249970750 0.250070750 0.077995840 0.250035610 0.000010210 0.077963800 0.000065480 0.250051200 0.077982700 0.500013050 0.500036570 0.077965790 0.250038680 0.750007010 0.077966170 0.249981820 0.499976480 0.077994830 0.000054820 0.749936720 0.077977830 0.750051410 0.249973720 0.077964870 0.750031070 0.000028530 0.077966740 0.499956520 0.250035250 0.077975030 0.999997550 0.000027840 0.077964820 0.332602520 0.333089970 0.156092090 0.084201040 0.582036890 0.156294650 0.084462550 0.333483710 0.156573810 0.833622970 0.582914900 0.155668800 0.584109390 0.082943550 0.155445050 0.584021530 0.832794430 0.155592930 0.333956220 0.082385420 0.155581780 0.834045260 0.832904320 0.155416250 0.583894070 0.582547260 0.155712810 0.584548560 0.332158840 0.155234810 0.333807860 0.583263910 0.155463060 0.834191950 0.332567220 0.155435740 0.333695710 0.832773340 0.155642390 0.083495220 0.083044130 0.155419110 0.083291430 0.833202480 0.155340530 0.833879500 0.082753310 0.155810630 0.419992310 0.415151360 0.233437640 0.419719960 0.162993230 0.234510510 0.167875050 0.414671580 0.236970590 0.668200560 0.165057240 0.235215290 0.167702050 0.667484500 0.234451970 0.917576410 0.915589050 0.234984800 0.915810950 0.667077590 0.234741610 0.667947080 0.915240090 0.234887250 0.167957480 0.163115360 0.234599040 0.915552880 0.415644850 0.234742810 0.917573860 0.165330350 0.234966890 0.668030550 0.415346940 0.235047120 0.418064810 0.914684800 0.234927630 0.417954420 0.665628090 0.235339840 0.167696300 0.915292940 0.234865560 0.667226620 0.665605590 0.235015420 0.474724090 0.352544030 0.330848850 0.396041560 0.509252160 0.318480600 0.251804890 0.431118310 0.323275610 0.086027090 0.510790110 0.320834410 0.390736970 0.440825480 0.338342580 0.169497960 0.421853200 0.313807420 0.531912710 0.465168200 0.403789610 0.282851140 0.595309720 0.430851230 0.398500020 0.473571470 0.409683740 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 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) 0.66668516 0.66668660 0.99993160 0.41668777 0.91668369 0.99993160 0.41668961 0.66668520 0.99993378 0.16668948 0.91668323 0.99992702 0.91667753 0.41667860 0.99992531 0.91667181 0.16666808 0.99992189 0.66668528 0.41668548 0.99992587 0.16668368 0.16667458 0.99992589 0.91667673 0.91670853 0.99992603 0.91667668 0.66670472 0.99992759 0.66668767 0.91668627 0.99992505 0.16668425 0.66669886 0.99993151 0.66671256 0.16667274 0.99992386 0.41670354 0.41668140 0.99993061 0.41670680 0.16667443 0.99992737 0.16668992 0.41668597 0.99992092 0.75002004 0.74998993 0.07796812 0.75001864 0.50002977 0.07796658 0.50002339 0.75000452 0.07798132 0.00008748 0.49996548 0.07800252 0.50000591 0.00000713 0.07796602 0.24997075 0.25007075 0.07799584 0.25003561 0.00001021 0.07796380 0.00006548 0.25005120 0.07798270 0.50001305 0.50003657 0.07796579 0.25003868 0.75000701 0.07796617 0.24998182 0.49997648 0.07799483 0.00005482 0.74993672 0.07797783 0.75005141 0.24997372 0.07796487 0.75003107 0.00002853 0.07796674 0.49995652 0.25003525 0.07797503 0.99999755 0.00002784 0.07796482 0.33260252 0.33308997 0.15609209 0.08420104 0.58203689 0.15629465 0.08446255 0.33348371 0.15657381 0.83362297 0.58291490 0.15566880 0.58410939 0.08294355 0.15544505 0.58402153 0.83279443 0.15559293 0.33395622 0.08238542 0.15558178 0.83404526 0.83290432 0.15541625 0.58389407 0.58254726 0.15571281 0.58454856 0.33215884 0.15523481 0.33380786 0.58326391 0.15546306 0.83419195 0.33256722 0.15543574 0.33369571 0.83277334 0.15564239 0.08349522 0.08304413 0.15541911 0.08329143 0.83320248 0.15534053 0.83387950 0.08275331 0.15581063 0.41999231 0.41515136 0.23343764 0.41971996 0.16299323 0.23451051 0.16787505 0.41467158 0.23697059 0.66820056 0.16505724 0.23521529 0.16770205 0.66748450 0.23445197 0.91757641 0.91558905 0.23498480 0.91581095 0.66707759 0.23474161 0.66794708 0.91524009 0.23488725 0.16795748 0.16311536 0.23459904 0.91555288 0.41564485 0.23474281 0.91757386 0.16533035 0.23496689 0.66803055 0.41534694 0.23504712 0.41806481 0.91468480 0.23492763 0.41795442 0.66562809 0.23533984 0.16769630 0.91529294 0.23486556 0.66722662 0.66560559 0.23501542 0.47472409 0.35254403 0.33084885 0.39604156 0.50925216 0.31848060 0.25180489 0.43111831 0.32327561 0.08602709 0.51079011 0.32083441 0.39073697 0.44082548 0.33834258 0.16949796 0.42185320 0.31380742 0.53191271 0.46516820 0.40378961 0.28285114 0.59530972 0.43085123 0.39850002 0.47357147 0.40968374 position of ions in cartesian coordinates (Angst): 11.08721552 6.40121608 29.05042283 9.70136583 8.80157240 29.05042283 8.31553210 6.40120264 29.05048616 6.92965724 8.80156799 29.05028977 12.47294908 4.00075501 29.05024009 11.08696485 1.60026974 29.05014073 9.70134814 4.00082107 29.05025635 2.77195749 1.60033215 29.05025694 15.24483112 8.80181091 29.05026100 13.85894695 6.40139006 29.05030632 12.47310402 8.80159718 29.05023253 5.54382340 6.40133380 29.05042021 8.31571747 1.60031449 29.05019796 6.92980298 4.00078190 29.05039406 5.54393798 1.60033071 29.05029993 4.15795231 4.00082578 29.05011255 12.47292884 7.20105609 2.26516179 11.08727168 4.80105436 2.26511705 9.70132187 7.20119618 2.26554528 2.77250352 4.80043707 2.26616119 5.54355504 0.00006846 2.26510078 4.15765540 2.40106357 2.26596712 2.77217640 0.00009803 2.26503628 1.38687229 2.40087586 2.26558537 8.31552240 4.80111965 2.26509410 6.92978019 7.20122009 2.26510514 5.54311805 4.80054269 2.26593778 4.15784449 7.20054519 2.26544389 9.70146179 2.40013193 2.26506737 8.31567762 0.00027393 2.26512170 6.92902584 2.40072271 2.26536254 11.08702716 0.00026731 2.26506592 5.53399847 3.19817568 4.53485140 4.16002090 5.58844876 4.54073625 2.78507811 3.20195619 4.54884652 12.47365409 5.59687900 4.52255380 6.93575581 0.79638557 4.51605333 11.09154257 7.99610657 4.52034960 4.15923867 0.79102666 4.52002566 13.86413983 7.99716168 4.51521662 9.70289676 5.59334909 4.52383240 8.32213734 3.18923541 4.50994535 6.93418868 5.60023004 4.51657656 11.09217247 3.19315648 4.51578285 8.31608833 7.99590407 4.52178653 1.38605414 0.79735129 4.51529971 5.54226003 8.00002447 4.51301677 9.70387746 0.79455897 4.52667431 6.95778354 3.98609116 6.78192603 5.55693804 1.56498554 6.81309549 4.15992506 3.98148453 6.88456674 8.32325934 1.58480320 6.83357105 5.55946280 6.40887715 6.81139476 15.24860000 8.79106218 6.82687476 13.85141567 6.40497019 6.81980950 12.47905014 8.78771162 6.82404069 2.76634962 1.56615817 6.81566750 12.45474966 3.99082942 6.81984436 11.08955015 1.58742548 6.82635443 9.70884289 3.98796903 6.82868530 9.70555218 8.78237999 6.82521383 8.32369488 6.39105276 6.83718952 6.93311275 8.78821907 6.82341055 11.08722611 6.39083673 6.82776434 7.21752871 3.38496456 9.61195644 7.21388705 4.88960348 9.25262897 5.18161842 4.13939842 9.39193557 3.78531317 4.90437016 9.32101282 6.77575571 4.23260217 9.82966736 4.21772905 4.05043913 9.11686183 8.47589967 4.46632970 11.73106131 6.43601196 5.71588833 12.51726659 7.04334963 4.54701401 11.90229999 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4222896E+04 (-0.2538727E+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] -14404.878264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004253 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792978 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400492.42394855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45392986 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092611 eigenvalues EBANDS = 2458.06824648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.89563553 eV energy without entropy = 4222.89470943 energy(sigma->0) = 4222.89532683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327305E+04 (-0.3930200E+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] -14404.878264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004253 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792978 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400492.42394855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45392986 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00200958 eigenvalues EBANDS = -1869.23413037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.40967701 eV energy without entropy = -104.40766743 energy(sigma->0) = -104.40900715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3216812E+03 (-0.3011929E+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] -14404.878264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004253 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792978 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400492.42394855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45392986 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01422520 eigenvalues EBANDS = -2190.93154065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.09085250 eV energy without entropy = -426.10507770 energy(sigma->0) = -426.09559424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8471348E+01 (-0.8342792E+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] -14404.878264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004253 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792978 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400492.42394855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45392986 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143604 eigenvalues EBANDS = -2199.40009981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.56220083 eV energy without entropy = -434.57363687 energy(sigma->0) = -434.56601284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2845296E+00 (-0.2838037E+00) number of electron 674.0000015 magnetization 69.8596404 augmentation part 188.5154139 magnetization 53.9214906 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.878264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10137E+02 rms(broyden)= 0.10136E+02 rms(prec ) = 0.10206E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792978 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400492.42394855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45392986 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01142526 eigenvalues EBANDS = -2199.68461866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84673046 eV energy without entropy = -434.85815572 energy(sigma->0) = -434.85053888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4990524E+02 (-0.1078921E+02) number of electron 674.0000016 magnetization 66.8876549 augmentation part 199.3200064 magnetization 50.7662192 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.681924 electrons x Angstroem Tr[quadrupol] -14392.273084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013604 eV added-field ion interaction 12.357745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71450E+01 rms(broyden)= 0.71445E+01 rms(prec ) = 0.76129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99632310 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399686.37147175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.52312245 PAW double counting = 52213.88709177 -50505.85546948 entropy T*S EENTRO = 0.01951249 eigenvalues EBANDS = -2884.43722223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.94148550 eV energy without entropy = -384.96099799 energy(sigma->0) = -384.94798966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11370 total energy-change (2. order) :-0.4191377E+03 (-0.4526136E+02) number of electron 674.0000014 magnetization 65.2460069 augmentation part 181.5686648 magnetization 46.2924811 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.564983 electrons x Angstroem Tr[quadrupol] -14409.788198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.260886 eV added-field ion interaction -158.144849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02 rms(prec ) = 0.19861E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 1.1116 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1194.24644734 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400544.86614115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99248283 PAW double counting = 56419.59894683 -54747.34140775 entropy T*S EENTRO = 0.00067348 eigenvalues EBANDS = -2229.00678593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -804.07915620 eV energy without entropy = -804.07982968 energy(sigma->0) = -804.07938069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10057 total energy-change (2. order) : 0.3044607E+03 (-0.1199024E+02) number of electron 674.0000015 magnetization 62.5605945 augmentation part 196.1143023 magnetization 50.1246522 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.467718 electrons x Angstroem Tr[quadrupol] -14407.487045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.178156 eV added-field ion interaction 74.170777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91947E+01 rms(broyden)= 0.91944E+01 rms(prec ) = 0.10431E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6473 1.4414 0.3410 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.64480379 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400222.29622586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.18882520 PAW double counting = 58479.42198574 -56832.86761729 entropy T*S EENTRO = -0.00555330 eigenvalues EBANDS = -2455.00127798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.61843156 eV energy without entropy = -499.61287825 energy(sigma->0) = -499.61658046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.9344066E+02 (-0.6712669E+01) number of electron 674.0000015 magnetization 60.3536515 augmentation part 201.0549623 magnetization 47.9190542 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.088179 electrons x Angstroem Tr[quadrupol] -14385.792293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 1.861071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53685E+01 rms(broyden)= 0.53684E+01 rms(prec ) = 0.68860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.7050 0.5894 0.4063 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51302550 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399587.76098278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58657519 PAW double counting = 61089.06859387 -59470.61036598 entropy T*S EENTRO = 0.00241768 eigenvalues EBANDS = -2900.27365927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.17776765 eV energy without entropy = -406.18018532 energy(sigma->0) = -406.17857354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) : 0.7382412E+01 (-0.4398935E+01) number of electron 674.0000016 magnetization 58.7161540 augmentation part 199.9306239 magnetization 44.1090717 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.151328 electrons x Angstroem Tr[quadrupol] -14407.721153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135401 eV added-field ion interaction -58.242422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47876E+01 rms(broyden)= 0.47871E+01 rms(prec ) = 0.67687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 1.8722 0.6477 0.3840 0.3840 0.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.27435970 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400139.90357966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34202071 PAW double counting = 61485.81115909 -59859.52535726 entropy T*S EENTRO = -0.00749579 eigenvalues EBANDS = -2288.08309012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.79535518 eV energy without entropy = -398.78785939 energy(sigma->0) = -398.79285658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.1495356E+02 (-0.2343895E+01) number of electron 674.0000016 magnetization 56.9431684 augmentation part 199.5535921 magnetization 41.1719995 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.668504 electrons x Angstroem Tr[quadrupol] -14420.166553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013074 eV added-field ion interaction -22.087414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43183E+01 rms(broyden)= 0.43181E+01 rms(prec ) = 0.54163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 2.1560 0.7311 0.4007 0.4007 0.1313 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.55169458 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400404.56806484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.23084420 PAW double counting = 62003.50839517 -60378.37025635 entropy T*S EENTRO = -0.00685562 eigenvalues EBANDS = -2046.48418495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84179967 eV energy without entropy = -383.83494405 energy(sigma->0) = -383.83951446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.1028271E+02 (-0.6946841E+00) number of electron 674.0000016 magnetization 55.9416747 augmentation part 200.5091057 magnetization 39.8391332 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.066962 electrons x Angstroem Tr[quadrupol] -14411.734027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 3.011599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25820E+01 rms(broyden)= 0.25813E+01 rms(prec ) = 0.32047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6394 2.0918 0.6294 0.6294 0.3768 0.3768 0.1302 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66364993 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400212.20859254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35339188 PAW double counting = 62793.22967787 -61176.99047995 entropy T*S EENTRO = -0.00247050 eigenvalues EBANDS = -2242.90089589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.55909106 eV energy without entropy = -373.55662056 energy(sigma->0) = -373.55826756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.5858575E+00 (-0.3271483E+00) number of electron 674.0000016 magnetization 55.2806432 augmentation part 200.8434689 magnetization 39.2938900 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.329060 electrons x Angstroem Tr[quadrupol] -14406.491919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003168 eV added-field ion interaction 9.890355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21236E+01 rms(broyden)= 0.21236E+01 rms(prec ) = 0.26216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5966 2.0925 0.5719 0.5719 0.4182 0.4182 0.3535 0.1305 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53936923 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400088.46357915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08298261 PAW double counting = 62599.44457887 -60982.14021164 entropy T*S EENTRO = -0.00311148 eigenvalues EBANDS = -2373.90160510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.14494851 eV energy without entropy = -374.14183704 energy(sigma->0) = -374.14391136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) : 0.1817869E+00 (-0.1216364E+00) number of electron 674.0000016 magnetization 53.7679191 augmentation part 200.8813271 magnetization 37.7785091 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.405281 electrons x Angstroem Tr[quadrupol] -14403.968913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004805 eV added-field ion interaction 18.227348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13497E+01 rms(broyden)= 0.13497E+01 rms(prec ) = 0.15198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.1329 0.8158 0.8158 0.5852 0.3903 0.3903 0.1305 0.2398 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.87472546 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400026.29042376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31758146 PAW double counting = 62571.27628450 -60953.78139466 entropy T*S EENTRO = -0.01194734 eigenvalues EBANDS = -2442.64461544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96316163 eV energy without entropy = -373.95121429 energy(sigma->0) = -373.95917918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.4656241E+01 (-0.1345146E+00) number of electron 674.0000016 magnetization 51.4942868 augmentation part 201.0527591 magnetization 35.6116737 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.519114 electrons x Angstroem Tr[quadrupol] -14398.568514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007884 eV added-field ion interaction 20.249266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E+01 rms(broyden)= 0.13245E+01 rms(prec ) = 0.15284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6392 2.0902 0.9924 0.9924 0.4958 0.4958 0.3775 0.3775 0.1305 0.2243 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.89356491 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399922.71867539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82139970 PAW double counting = 62640.02829092 -61023.32955028 entropy T*S EENTRO = -0.00559631 eigenvalues EBANDS = -2548.60546459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61940290 eV energy without entropy = -378.61380659 energy(sigma->0) = -378.61753746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.5680508E+01 (-0.1428572E+00) number of electron 674.0000016 magnetization 49.1894292 augmentation part 200.9292755 magnetization 34.2431004 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.706473 electrons x Angstroem Tr[quadrupol] -14396.859165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014602 eV added-field ion interaction 44.420484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15478E+01 rms(broyden)= 0.15478E+01 rms(prec ) = 0.19242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 1.7264 1.1775 1.1775 0.6856 0.6856 0.3781 0.3781 0.1305 0.2898 0.2438 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.05806499 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399885.48056242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.87327182 PAW double counting = 62615.10873940 -60997.02941238 entropy T*S EENTRO = -0.02379043 eigenvalues EBANDS = -2614.10285011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.29991098 eV energy without entropy = -384.27612055 energy(sigma->0) = -384.29198084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.2997219E+01 (-0.1423245E+00) number of electron 674.0000016 magnetization 47.3086312 augmentation part 200.5704659 magnetization 32.3468117 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.807966 electrons x Angstroem Tr[quadrupol] -14396.977872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019098 eV added-field ion interaction 36.337928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99800E+00 rms(broyden)= 0.99797E+00 rms(prec ) = 0.11625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6607 1.8202 1.8202 0.8755 0.6836 0.6836 0.5311 0.3626 0.3626 0.1305 0.2463 0.2221 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.97101166 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399916.76220128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74692732 PAW double counting = 62498.61061856 -60877.71860152 entropy T*S EENTRO = -0.00366284 eigenvalues EBANDS = -2578.43784973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29712969 eV energy without entropy = -387.29346685 energy(sigma->0) = -387.29590874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.2619818E+01 (-0.6008727E-01) number of electron 674.0000016 magnetization 44.9230607 augmentation part 200.4880631 magnetization 30.4470594 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.898677 electrons x Angstroem Tr[quadrupol] -14396.840739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023627 eV added-field ion interaction 32.373679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69517E+00 rms(broyden)= 0.69511E+00 rms(prec ) = 0.74536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.9667 1.9667 0.6637 0.6637 0.8068 0.8068 0.3791 0.3791 0.3544 0.1305 0.2400 0.2286 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.00223382 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399926.93485206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.70587149 PAW double counting = 62489.90004915 -60868.40721724 entropy T*S EENTRO = -0.01006512 eigenvalues EBANDS = -2565.46959599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.91694780 eV energy without entropy = -389.90688268 energy(sigma->0) = -389.91359276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.3020751E+01 (-0.5018685E-01) number of electron 674.0000016 magnetization 41.9067718 augmentation part 200.4942084 magnetization 28.0994059 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.951693 electrons x Angstroem Tr[quadrupol] -14396.035801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026497 eV added-field ion interaction 31.444000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67183E+00 rms(broyden)= 0.67182E+00 rms(prec ) = 0.73800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.1192 2.1192 0.8679 0.8679 0.7179 0.7179 0.6001 0.3767 0.3767 0.3303 0.1305 0.2406 0.2273 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.06968527 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399913.48502505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.40171007 PAW double counting = 62528.77297247 -60908.04821498 entropy T*S EENTRO = -0.01125524 eigenvalues EBANDS = -2577.93419976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.93769909 eV energy without entropy = -392.92644385 energy(sigma->0) = -392.93394734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.3329619E+01 (-0.8533608E-01) number of electron 674.0000016 magnetization 37.7049254 augmentation part 200.4485859 magnetization 24.9866419 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.937752 electrons x Angstroem Tr[quadrupol] -14396.736017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025727 eV added-field ion interaction 47.770863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68954E+00 rms(broyden)= 0.68950E+00 rms(prec ) = 0.76993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.3205 2.3205 1.0631 1.0631 0.6903 0.6903 0.6356 0.3736 0.3736 0.3758 0.1305 0.2999 0.2395 0.2240 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.39731902 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399911.77780501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.03659778 PAW double counting = 62502.03598820 -60881.51896593 entropy T*S EENTRO = -0.01193500 eigenvalues EBANDS = -2596.72514536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.26731814 eV energy without entropy = -396.25538314 energy(sigma->0) = -396.26333981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12329 total energy-change (2. order) :-0.4084410E+01 (-0.1492274E+00) number of electron 674.0000016 magnetization 34.0712374 augmentation part 200.3677869 magnetization 22.9263427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.890727 electrons x Angstroem Tr[quadrupol] -14396.982128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023211 eV added-field ion interaction 42.717698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65103E+00 rms(broyden)= 0.65101E+00 rms(prec ) = 0.71785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 3.0440 2.1614 1.1729 1.1729 0.6726 0.6726 0.5693 0.5693 0.3728 0.3728 0.3500 0.1305 0.1905 0.2400 0.2276 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.34666895 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399921.83356225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.25507621 PAW double counting = 62428.63659902 -60807.75849899 entropy T*S EENTRO = -0.01416878 eigenvalues EBANDS = -2583.28047012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.35172781 eV energy without entropy = -400.33755903 energy(sigma->0) = -400.34700489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11994 total energy-change (2. order) :-0.3044133E+01 (-0.1022079E+00) number of electron 674.0000016 magnetization 28.9796058 augmentation part 200.2540614 magnetization 19.0805781 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.826094 electrons x Angstroem Tr[quadrupol] -14397.082566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019965 eV added-field ion interaction 32.223728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58051E+00 rms(broyden)= 0.58050E+00 rms(prec ) = 0.64968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 4.1661 2.1388 1.2482 1.2482 0.6632 0.6632 0.6939 0.6939 0.3744 0.3744 0.4117 0.1305 0.2968 0.2433 0.2262 0.1899 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.85594524 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399933.58029376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.14798402 PAW double counting = 62365.17851397 -60743.93367934 entropy T*S EENTRO = -0.01626945 eigenvalues EBANDS = -2562.34468924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.39586041 eV energy without entropy = -403.37959097 energy(sigma->0) = -403.39043726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12695 total energy-change (2. order) :-0.4069881E+01 (-0.1666562E+00) number of electron 674.0000016 magnetization 25.4066624 augmentation part 200.0888054 magnetization 17.5995974 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.668086 electrons x Angstroem Tr[quadrupol] -14398.002987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013058 eV added-field ion interaction 24.066921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72000E+00 rms(broyden)= 0.71999E+00 rms(prec ) = 0.87529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 4.7171 2.2326 1.3118 1.3118 0.6765 0.6765 0.6927 0.6927 0.4905 0.3741 0.3741 0.1305 0.3054 0.3054 0.2358 0.2260 0.1892 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.70604552 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399952.96033880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31612084 PAW double counting = 62277.35224878 -60655.72099702 entropy T*S EENTRO = -0.02642921 eigenvalues EBANDS = -2536.42901956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46574132 eV energy without entropy = -407.43931211 energy(sigma->0) = -407.45693159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11928 total energy-change (2. order) :-0.1762922E+01 (-0.7386871E-01) number of electron 674.0000016 magnetization 24.2221330 augmentation part 199.9805283 magnetization 18.1269412 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.506657 electrons x Angstroem Tr[quadrupol] -14399.496776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007510 eV added-field ion interaction 16.739983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75207E+00 rms(broyden)= 0.75207E+00 rms(prec ) = 0.92208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 4.7004 2.2248 1.3078 1.3078 0.6756 0.6756 0.6946 0.6946 0.4897 0.3741 0.3741 0.1305 0.3055 0.3055 0.2362 0.2260 0.1893 0.1893 0.0340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.38465566 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399979.19549978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08754341 PAW double counting = 62198.34670063 -60576.40940398 entropy T*S EENTRO = -0.01934152 eigenvalues EBANDS = -2503.71994565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22866309 eV energy without entropy = -409.20932157 energy(sigma->0) = -409.22221591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.3334012E+00 (-0.9701379E-02) number of electron 674.0000016 magnetization 24.1953754 augmentation part 199.9494959 magnetization 18.6270458 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.443193 electrons x Angstroem Tr[quadrupol] -14400.217417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005746 eV added-field ion interaction 14.643127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71830E+00 rms(broyden)= 0.71830E+00 rms(prec ) = 0.87672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7598 4.7010 2.2250 1.3078 1.3078 0.6754 0.6754 0.6943 0.6943 0.4892 0.3741 0.3741 0.3053 0.3053 0.1305 0.2362 0.2260 0.1893 0.1893 0.0476 0.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.28956282 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399990.88343655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84652309 PAW double counting = 62168.00468898 -60545.94661962 entropy T*S EENTRO = -0.01685901 eigenvalues EBANDS = -2490.15255216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56206429 eV energy without entropy = -409.54520529 energy(sigma->0) = -409.55644463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11210 total energy-change (2. order) :-0.2429403E-01 (-0.1310611E-02) number of electron 674.0000016 magnetization 24.1592923 augmentation part 199.9489826 magnetization 18.6078403 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.441826 electrons x Angstroem Tr[quadrupol] -14400.230131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005711 eV added-field ion interaction 14.597945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71737E+00 rms(broyden)= 0.71737E+00 rms(prec ) = 0.87591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 4.7120 2.2367 1.3039 1.3039 0.6712 0.6712 0.6882 0.6882 0.4884 0.3742 0.3742 0.2817 0.2817 0.3069 0.3069 0.1305 0.2365 0.2260 0.1896 0.1896 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24441667 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399991.13533188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82488788 PAW double counting = 62167.45343262 -60545.39630126 entropy T*S EENTRO = -0.01679558 eigenvalues EBANDS = -2489.85729491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58635832 eV energy without entropy = -409.56956275 energy(sigma->0) = -409.58075980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.7725109E-02 (-0.2670991E-03) number of electron 674.0000016 magnetization 24.9391554 augmentation part 199.9480264 magnetization 19.4064709 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.440489 electrons x Angstroem Tr[quadrupol] -14400.250676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005676 eV added-field ion interaction 14.553780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71683E+00 rms(broyden)= 0.71683E+00 rms(prec ) = 0.87487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 4.8067 2.1770 1.3009 1.3009 0.8116 0.6761 0.6761 0.6920 0.6920 0.4310 0.4310 0.4736 0.3743 0.3743 0.1305 0.2982 0.2982 0.2376 0.2262 0.1901 0.1893 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20028595 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399991.35403552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81713808 PAW double counting = 62166.27122514 -60544.21072445 entropy T*S EENTRO = -0.01672444 eigenvalues EBANDS = -2489.59787633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59408343 eV energy without entropy = -409.57735899 energy(sigma->0) = -409.58850862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14361 total energy-change (2. order) : 0.2815526E+00 (-0.5429691E-02) number of electron 674.0000016 magnetization 27.6696727 augmentation part 199.9339678 magnetization 21.6140104 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.445447 electrons x Angstroem Tr[quadrupol] -14399.911008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005805 eV added-field ion interaction 14.717579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74295E+00 rms(broyden)= 0.74295E+00 rms(prec ) = 0.91960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 4.9552 2.6787 2.0915 1.2799 1.2799 0.7457 0.7457 0.6440 0.6440 0.6069 0.6069 0.5281 0.3741 0.3741 0.3199 0.3199 0.1305 0.2438 0.2438 0.2264 0.1908 0.1888 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36395628 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399993.45492619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19203310 PAW double counting = 62229.40490230 -60607.49244823 entropy T*S EENTRO = -0.01842488 eigenvalues EBANDS = -2487.60425132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31253080 eV energy without entropy = -409.29410592 energy(sigma->0) = -409.30638918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16973 total energy-change (2. order) : 0.1562208E+01 (-0.4505128E-01) number of electron 674.0000016 magnetization 30.4192769 augmentation part 199.9466463 magnetization 22.6627553 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.493063 electrons x Angstroem Tr[quadrupol] -14399.003447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007112 eV added-field ion interaction 16.290844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72586E+00 rms(broyden)= 0.72586E+00 rms(prec ) = 0.90228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 5.1373 4.5941 2.0597 1.2700 1.2700 0.7611 0.7611 0.7080 0.7080 0.6494 0.5497 0.4196 0.3736 0.3736 0.3555 0.3555 0.1305 0.2976 0.2639 0.2381 0.2264 0.1905 0.1883 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.93591374 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399994.91502585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.70421892 PAW double counting = 62347.58721298 -60725.87334834 entropy T*S EENTRO = -0.02130339 eigenvalues EBANDS = -2487.46461940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.75032320 eV energy without entropy = -407.72901981 energy(sigma->0) = -407.74322207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17190 total energy-change (2. order) : 0.1414264E+01 (-0.4594935E-01) number of electron 674.0000016 magnetization 31.2101195 augmentation part 199.9460414 magnetization 21.9078137 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.496878 electrons x Angstroem Tr[quadrupol] -14398.542481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007223 eV added-field ion interaction 16.416882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72921E+00 rms(broyden)= 0.72921E+00 rms(prec ) = 0.88817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 5.3807 5.0732 2.0692 1.2715 1.2715 0.7571 0.7571 0.7060 0.7060 0.6005 0.6005 0.3925 0.3925 0.3740 0.3740 0.4051 0.1305 0.2980 0.2691 0.2379 0.2264 0.1904 0.1887 0.1589 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.06184181 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400007.52056287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.09151221 PAW double counting = 62454.29820594 -60832.70459900 entropy T*S EENTRO = -0.01362794 eigenvalues EBANDS = -2474.84545748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.33605918 eV energy without entropy = -406.32243124 energy(sigma->0) = -406.33151653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12662 total energy-change (2. order) : 0.2343371E+00 (-0.2507427E-02) number of electron 674.0000016 magnetization 25.4642294 augmentation part 199.9460893 magnetization 15.8520380 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.505040 electrons x Angstroem Tr[quadrupol] -14398.340061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007462 eV added-field ion interaction 16.686555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74401E+00 rms(broyden)= 0.74401E+00 rms(prec ) = 0.90352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8598 5.8315 1.8294 1.8294 2.0642 1.3013 1.3013 0.7548 0.7548 0.7240 0.7240 0.7407 0.5215 0.4587 0.4587 0.3742 0.3742 0.3918 0.1305 0.3057 0.2751 0.2389 0.2262 0.2205 0.1905 0.1879 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33127560 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400008.08698366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.32050807 PAW double counting = 62472.38487994 -60850.79935210 entropy T*S EENTRO = -0.01275900 eigenvalues EBANDS = -2474.53591910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.10172211 eV energy without entropy = -406.08896312 energy(sigma->0) = -406.09746911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17322 total energy-change (2. order) :-0.2825394E+01 (-0.1097591E+00) number of electron 674.0000016 magnetization 16.3942746 augmentation part 199.8740354 magnetization 9.5866294 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.398271 electrons x Angstroem Tr[quadrupol] -14400.418620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004641 eV added-field ion interaction 13.158884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70404E+00 rms(broyden)= 0.70403E+00 rms(prec ) = 0.83973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 7.3405 2.7288 2.7288 2.0882 1.3136 1.3136 0.8219 0.8219 0.6859 0.6859 0.6882 0.6882 0.5305 0.5305 0.3743 0.3743 0.4042 0.3153 0.3009 0.1305 0.2393 0.2393 0.2264 0.1905 0.1880 0.1768 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.80642558 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400018.62902873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69059043 PAW double counting = 62349.72758256 -60727.93069785 entropy T*S EENTRO = -0.02099026 eigenvalues EBANDS = -2460.86762592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92711605 eV energy without entropy = -408.90612578 energy(sigma->0) = -408.92011929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17770 total energy-change (2. order) :-0.2693214E+01 (-0.1305693E+00) number of electron 674.0000016 magnetization 5.8432900 augmentation part 199.8160838 magnetization 2.9015948 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.166309 electrons x Angstroem Tr[quadrupol] -14403.882183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000809 eV added-field ion interaction 3.510033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61553E+00 rms(broyden)= 0.61551E+00 rms(prec ) = 0.67614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 9.6759 3.2687 3.2687 2.0511 1.2356 1.2356 0.8965 0.8965 0.7853 0.7853 0.6873 0.6873 0.4535 0.4535 0.4548 0.3743 0.3743 0.3302 0.3189 0.1305 0.2682 0.2494 0.2378 0.2265 0.1905 0.1883 0.1809 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16140598 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400043.85259445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11043324 PAW double counting = 62193.16986826 -60570.84599953 entropy T*S EENTRO = -0.00175515 eigenvalues EBANDS = -2426.65831677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62033026 eV energy without entropy = -411.61857511 energy(sigma->0) = -411.61974521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17771 total energy-change (2. order) :-0.2190195E+01 (-0.7853252E-01) number of electron 674.0000016 magnetization 4.3847545 augmentation part 199.8896194 magnetization 3.4694801 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.028965 electrons x Angstroem Tr[quadrupol] -14407.445677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.611316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48039E+00 rms(broyden)= 0.48038E+00 rms(prec ) = 0.50557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 12.3063 3.0389 3.0389 2.0170 1.3494 1.3494 0.8577 0.8577 0.6865 0.6865 0.7452 0.7452 0.5650 0.4282 0.4282 0.3739 0.3739 0.3638 0.3638 0.3078 0.3078 0.1305 0.2400 0.2400 0.2263 0.1905 0.1881 0.1793 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04084173 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400052.78607086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76417472 PAW double counting = 62057.62465893 -60434.88052460 entropy T*S EENTRO = 0.00771945 eigenvalues EBANDS = -2413.87795247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81052495 eV energy without entropy = -413.81824440 energy(sigma->0) = -413.81309810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15715 total energy-change (2. order) :-0.6965345E+00 (-0.9605878E-02) number of electron 674.0000016 magnetization 7.3162113 augmentation part 199.9184038 magnetization 6.8103236 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.045734 electrons x Angstroem Tr[quadrupol] -14407.799930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -0.965250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44931E+00 rms(broyden)= 0.44931E+00 rms(prec ) = 0.49577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 12.5770 3.0585 3.0585 2.0270 1.4823 1.4823 0.9052 0.9052 0.7005 0.7005 0.6887 0.6887 0.6071 0.6071 0.5268 0.5268 0.3743 0.3743 0.3874 0.3358 0.1305 0.3039 0.2631 0.2265 0.2410 0.2361 0.1905 0.1881 0.1789 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68687168 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400049.70569446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03274248 PAW double counting = 62036.40354213 -60413.91022159 entropy T*S EENTRO = 0.00674176 eigenvalues EBANDS = -2416.31766958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50705943 eV energy without entropy = -414.51380119 energy(sigma->0) = -414.50930668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15592 total energy-change (2. order) :-0.4152242E+00 (-0.9971180E-02) number of electron 674.0000016 magnetization 7.3208582 augmentation part 199.8770275 magnetization 6.2325109 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.022369 electrons x Angstroem Tr[quadrupol] -14407.282794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.405373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43070E+00 rms(broyden)= 0.43069E+00 rms(prec ) = 0.48522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 13.9212 3.1602 3.1602 2.0024 1.5627 1.5627 0.9829 0.9829 0.7968 0.7968 0.6981 0.6981 0.6236 0.6236 0.4923 0.4923 0.3743 0.3743 0.3698 0.3603 0.1305 0.3062 0.2763 0.2419 0.2370 0.2265 0.1453 0.2107 0.1905 0.1881 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24679466 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400053.50835885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72384864 PAW double counting = 62081.57738722 -60459.42229675 entropy T*S EENTRO = 0.00849992 eigenvalues EBANDS = -2412.84478660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92228361 eV energy without entropy = -414.93078353 energy(sigma->0) = -414.92511692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15488 total energy-change (2. order) :-0.3213919E+00 (-0.8482462E-02) number of electron 674.0000016 magnetization 3.9447011 augmentation part 199.8860371 magnetization 2.8865089 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.061269 electrons x Angstroem Tr[quadrupol] -14407.943528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -0.927511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31162E+00 rms(broyden)= 0.31161E+00 rms(prec ) = 0.33155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 16.9538 3.0458 3.0458 1.8193 1.7216 1.7216 1.0047 1.0047 0.9268 0.9268 0.6924 0.6924 0.6177 0.6177 0.4721 0.4721 0.5006 0.3742 0.3742 0.4004 0.3304 0.1305 0.2999 0.2743 0.2406 0.2385 0.2264 0.1453 0.1905 0.1881 0.1797 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72456181 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400059.40873097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33932096 PAW double counting = 62101.11263004 -60479.33046075 entropy T*S EENTRO = 0.00903518 eigenvalues EBANDS = -2405.98665990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24367548 eV energy without entropy = -415.25271066 energy(sigma->0) = -415.24668721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15635 total energy-change (2. order) :-0.4265161E+00 (-0.9064783E-02) number of electron 674.0000016 magnetization 2.6183969 augmentation part 199.9908045 magnetization 2.1862225 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.120653 electrons x Angstroem Tr[quadrupol] -14409.178403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -6.506300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25419E+00 rms(broyden)= 0.25419E+00 rms(prec ) = 0.27699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 18.8089 2.9965 2.9965 2.0357 2.0357 1.4899 0.9853 0.9853 1.0429 1.0429 0.6937 0.6937 0.6481 0.6481 0.6241 0.4605 0.4605 0.3742 0.3742 0.4070 0.3335 0.3335 0.1305 0.3081 0.2603 0.2265 0.2401 0.2359 0.1905 0.1881 0.1453 0.1791 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14545641 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400055.19024381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64384170 PAW double counting = 62081.44985337 -60460.06587401 entropy T*S EENTRO = 0.00473705 eigenvalues EBANDS = -2403.95459040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67019154 eV energy without entropy = -415.67492859 energy(sigma->0) = -415.67177056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13622 total energy-change (2. order) :-0.1283437E+00 (-0.3018206E-02) number of electron 674.0000016 magnetization 3.1461730 augmentation part 200.0470094 magnetization 2.9759130 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125884 electrons x Angstroem Tr[quadrupol] -14409.278264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -9.041941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23033E+00 rms(broyden)= 0.23033E+00 rms(prec ) = 0.26525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 19.2728 3.0962 3.0962 2.1587 2.1587 1.4492 1.1017 1.1017 0.9836 0.9836 0.6987 0.6987 0.6740 0.6740 0.6331 0.4743 0.4743 0.4911 0.3743 0.3743 0.3730 0.3730 0.1305 0.3177 0.2909 0.2556 0.2264 0.2399 0.2385 0.1905 0.1881 0.1453 0.1792 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60977739 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400046.27553956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36621311 PAW double counting = 62093.68499637 -60472.72056519 entropy T*S EENTRO = 0.00403155 eigenvalues EBANDS = -2409.76407706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79853524 eV energy without entropy = -415.80256679 energy(sigma->0) = -415.79987909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13349 total energy-change (2. order) :-0.2853982E+00 (-0.2883929E-02) number of electron 674.0000016 magnetization 2.6653469 augmentation part 200.0345973 magnetization 2.3399568 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.136027 electrons x Angstroem Tr[quadrupol] -14408.899659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -6.117741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18164E+00 rms(broyden)= 0.18164E+00 rms(prec ) = 0.20218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 20.3229 3.1075 3.1075 2.2447 2.2447 1.3708 1.2861 1.2861 0.9879 0.9879 0.7621 0.7621 0.6972 0.6972 0.5734 0.5734 0.4738 0.4738 0.4870 0.3742 0.3742 0.3813 0.1305 0.3318 0.3012 0.2902 0.2526 0.2264 0.2370 0.2401 0.1905 0.1881 0.1453 0.1792 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53390052 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400036.95119036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09613497 PAW double counting = 62123.04590280 -60502.29295001 entropy T*S EENTRO = 0.00416077 eigenvalues EBANDS = -2421.81652025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08393342 eV energy without entropy = -416.08809419 energy(sigma->0) = -416.08532034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12504 total energy-change (2. order) :-0.2322460E+00 (-0.1789142E-02) number of electron 674.0000016 magnetization 2.1850650 augmentation part 200.0654329 magnetization 1.9094269 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.088654 electrons x Angstroem Tr[quadrupol] -14408.095554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -5.574225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15369E+00 rms(broyden)= 0.15369E+00 rms(prec ) = 0.17487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 20.6529 3.0721 3.0721 2.2986 2.2986 1.4029 1.4029 1.2840 0.9924 0.9924 0.8036 0.8036 0.6952 0.6952 0.5891 0.5891 0.5117 0.4697 0.4697 0.3742 0.3742 0.4061 0.3276 0.3276 0.1305 0.2980 0.2627 0.2264 0.2396 0.2367 0.2367 0.1453 0.1905 0.1881 0.1792 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.07772699 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -400014.36564752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78876984 PAW double counting = 62126.41813299 -60505.79507094 entropy T*S EENTRO = 0.00325468 eigenvalues EBANDS = -2444.73997361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31617942 eV energy without entropy = -416.31943410 energy(sigma->0) = -416.31726431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.1012691E+00 (-0.6507959E-03) number of electron 674.0000016 magnetization 1.7022995 augmentation part 200.0866021 magnetization 1.5048141 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.058692 electrons x Angstroem Tr[quadrupol] -14407.620475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -4.040574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13306E+00 rms(broyden)= 0.13306E+00 rms(prec ) = 0.15381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 20.9350 3.0137 3.0137 2.3585 2.3585 1.4953 1.4953 1.2368 0.9958 0.9958 0.8485 0.8485 0.6945 0.6945 0.6135 0.6135 0.4664 0.4664 0.5096 0.4676 0.3742 0.3742 0.3478 0.3478 0.1305 0.3025 0.2769 0.2497 0.2416 0.2387 0.2264 0.1453 0.1905 0.1881 0.2035 0.1792 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61150727 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399998.69294668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62689992 PAW double counting = 62127.36614260 -60506.81539269 entropy T*S EENTRO = 0.00342348 eigenvalues EBANDS = -2461.81371054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41744850 eV energy without entropy = -416.42087197 energy(sigma->0) = -416.41858966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.7038821E-01 (-0.5246813E-03) number of electron 674.0000016 magnetization 1.3661951 augmentation part 200.1091184 magnetization 1.2452814 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.026752 electrons x Angstroem Tr[quadrupol] -14407.101747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.921508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11084E+00 rms(broyden)= 0.11084E+00 rms(prec ) = 0.12930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 21.3665 2.9445 2.9445 2.5038 2.5038 1.6495 1.3977 1.3977 0.9997 0.9997 0.9334 0.9334 0.6959 0.6959 0.6871 0.6871 0.5252 0.5252 0.4709 0.4709 0.3742 0.3742 0.3863 0.3500 0.1305 0.3192 0.2878 0.2878 0.2264 0.2493 0.2371 0.2402 0.1905 0.1881 0.1453 0.1792 0.1699 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73065386 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399981.90326609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48958367 PAW double counting = 62127.97319276 -60507.49030996 entropy T*S EENTRO = 0.00319830 eigenvalues EBANDS = -2480.58751740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48783671 eV energy without entropy = -416.49103501 energy(sigma->0) = -416.48890281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.1179705E+00 (-0.8903710E-03) number of electron 674.0000016 magnetization 1.2775482 augmentation part 200.1348047 magnetization 1.1847272 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.031009 electrons x Angstroem Tr[quadrupol] -14406.102684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 2.134763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77304E-01 rms(broyden)= 0.77303E-01 rms(prec ) = 0.86105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 21.5609 2.9213 2.9213 2.6431 2.6431 1.9289 1.3467 1.3467 1.0002 1.0002 0.9818 0.9818 0.6963 0.6963 0.7202 0.7202 0.5284 0.5284 0.4721 0.4721 0.3742 0.3742 0.4274 0.3585 0.3506 0.1305 0.2998 0.2998 0.2621 0.2264 0.2397 0.2395 0.2395 0.1905 0.1881 0.1453 0.1792 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78691694 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399954.39917220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28745247 PAW double counting = 62131.96804343 -60511.57785395 entropy T*S EENTRO = 0.00291706 eigenvalues EBANDS = -2511.97073909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60580719 eV energy without entropy = -416.60872426 energy(sigma->0) = -416.60677955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.1170018E+00 (-0.5038765E-03) number of electron 674.0000016 magnetization 1.1647521 augmentation part 200.1478466 magnetization 1.0569265 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.084188 electrons x Angstroem Tr[quadrupol] -14405.182510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction 5.544641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59524E-01 rms(broyden)= 0.59523E-01 rms(prec ) = 0.63407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 21.7067 2.9117 2.9117 2.6758 2.6758 2.1855 1.4176 1.4176 0.9992 0.9992 1.0587 1.0587 0.6960 0.6960 0.7410 0.7410 0.6032 0.6032 0.4704 0.4704 0.4927 0.3742 0.3742 0.4029 0.3490 0.3301 0.1305 0.3023 0.2786 0.2611 0.2264 0.2453 0.2403 0.2368 0.1905 0.1881 0.1453 0.1792 0.1694 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19661585 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399931.86234928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11546859 PAW double counting = 62138.05587570 -60517.72886614 entropy T*S EENTRO = 0.00285615 eigenvalues EBANDS = -2537.79903797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72280896 eV energy without entropy = -416.72566510 energy(sigma->0) = -416.72376101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.7552541E-01 (-0.6353052E-03) number of electron 674.0000016 magnetization 0.9021328 augmentation part 200.1604110 magnetization 0.7787222 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.158865 electrons x Angstroem Tr[quadrupol] -14403.833000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction 9.514875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51207E-01 rms(broyden)= 0.51205E-01 rms(prec ) = 0.53077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 21.8885 4.0949 2.9242 2.9242 2.2430 2.2430 1.4520 1.4520 0.9990 0.9990 1.1206 1.1206 0.6958 0.6958 0.7709 0.7709 0.7089 0.7089 0.5162 0.5162 0.4695 0.4695 0.3742 0.3742 0.3767 0.3498 0.1305 0.3202 0.2901 0.2901 0.2539 0.2264 0.2396 0.2390 0.2390 0.1453 0.1905 0.1881 0.1792 0.1694 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16631942 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399901.05391754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97513010 PAW double counting = 62146.34003349 -60526.07165149 entropy T*S EENTRO = 0.00258191 eigenvalues EBANDS = -2572.45345840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79833437 eV energy without entropy = -416.80091628 energy(sigma->0) = -416.79919501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.1632846E-01 (-0.6706621E-03) number of electron 674.0000016 magnetization 0.4394107 augmentation part 200.1760266 magnetization 0.3390017 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.239672 electrons x Angstroem Tr[quadrupol] -14402.343663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction 12.924449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47317E-01 rms(broyden)= 0.47314E-01 rms(prec ) = 0.48421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 22.0967 5.4510 2.9401 2.9401 2.2713 2.2713 1.4535 1.4535 1.4368 0.9981 0.9981 1.0776 1.0776 0.6960 0.6960 0.7174 0.7174 0.6245 0.6245 0.5717 0.4699 0.4699 0.3742 0.3742 0.3956 0.3471 0.3471 0.1305 0.3063 0.2875 0.2875 0.2264 0.2504 0.2384 0.2390 0.2390 0.1453 0.1905 0.1881 0.1792 0.1694 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57495128 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399867.73494107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88649629 PAW double counting = 62150.29090635 -60530.07748149 entropy T*S EENTRO = 0.00254027 eigenvalues EBANDS = -2609.05376261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81466283 eV energy without entropy = -416.81720311 energy(sigma->0) = -416.81550959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.5976265E-01 (-0.6757655E-03) number of electron 674.0000016 magnetization 0.2816353 augmentation part 200.1935670 magnetization 0.2557435 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.308286 electrons x Angstroem Tr[quadrupol] -14400.909610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002780 eV added-field ion interaction 13.865060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44378E-01 rms(broyden)= 0.44376E-01 rms(prec ) = 0.46893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 22.0435 6.4953 2.9361 2.9361 2.3983 2.3983 1.5584 1.5159 1.5159 0.9979 0.9979 1.1031 1.1031 0.6960 0.6960 0.7414 0.7414 0.6281 0.6281 0.5846 0.4694 0.4694 0.3742 0.3742 0.4512 0.3907 0.3568 0.1305 0.3260 0.2997 0.2909 0.2753 0.2264 0.2501 0.2392 0.2383 0.2383 0.1453 0.1905 0.1881 0.1792 0.1694 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.51446183 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399838.01168228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76415343 PAW double counting = 62147.96257443 -60527.78255697 entropy T*S EENTRO = 0.00224301 eigenvalues EBANDS = -2639.62024708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87442548 eV energy without entropy = -416.87666850 energy(sigma->0) = -416.87517316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.6170933E-01 (-0.3339571E-03) number of electron 674.0000016 magnetization 0.1178816 augmentation part 200.1918139 magnetization 0.1086176 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.340435 electrons x Angstroem Tr[quadrupol] -14400.180004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003391 eV added-field ion interaction 14.295182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42684E-01 rms(broyden)= 0.42684E-01 rms(prec ) = 0.45170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 22.0041 7.0625 2.9327 2.9327 2.6015 2.6015 1.6914 1.5105 1.5105 0.9979 0.9979 1.1133 1.1133 0.7949 0.7949 0.6959 0.6959 0.6743 0.6743 0.5544 0.5544 0.4696 0.4696 0.3742 0.3742 0.3969 0.3761 0.3464 0.1305 0.3194 0.2947 0.2889 0.2682 0.2264 0.2487 0.2397 0.2377 0.2377 0.1453 0.1905 0.1881 0.1792 0.1694 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.94397396 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399824.88240022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69276801 PAW double counting = 62149.04537747 -60528.86507256 entropy T*S EENTRO = 0.00231429 eigenvalues EBANDS = -2653.16972390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93613481 eV energy without entropy = -416.93844910 energy(sigma->0) = -416.93690624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) :-0.5366331E-01 (-0.1995264E-03) number of electron 674.0000016 magnetization -0.2784900 augmentation part 200.1872667 magnetization -0.2586120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.347549 electrons x Angstroem Tr[quadrupol] -14399.847853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003534 eV added-field ion interaction 13.556951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35061E-01 rms(broyden)= 0.35061E-01 rms(prec ) = 0.36866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 22.5348 5.7453 2.8956 2.8956 2.7432 2.2538 1.5149 1.5149 0.9157 0.9157 0.8857 0.8857 0.7840 0.7840 0.5944 0.5944 0.5024 0.5024 0.5042 0.4256 0.4256 0.4339 0.3948 0.1402 0.3370 0.3370 0.1531 0.3141 0.2920 0.2920 0.1664 0.1695 0.1790 0.1956 0.1882 0.2619 0.2303 0.2463 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.20559982 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399820.46118843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64236751 PAW double counting = 62146.16977791 -60525.95990303 entropy T*S EENTRO = 0.00239437 eigenvalues EBANDS = -2656.88547441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98979812 eV energy without entropy = -416.99219249 energy(sigma->0) = -416.99059624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12030 total energy-change (2. order) :-0.1053505E-01 (-0.3922258E-03) number of electron 674.0000016 magnetization -0.1530928 augmentation part 200.1785019 magnetization -0.0370774 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.303489 electrons x Angstroem Tr[quadrupol] -14400.347514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002695 eV added-field ion interaction 11.838311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30866E-01 rms(broyden)= 0.30864E-01 rms(prec ) = 0.33162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 22.3188 6.3863 2.9056 2.9056 2.8052 2.0426 1.5611 1.5611 1.2519 0.9144 0.9144 0.7939 0.7939 0.7348 0.7348 0.5763 0.5763 0.5030 0.5030 0.4223 0.4223 0.4370 0.3946 0.3773 0.1418 0.3263 0.3263 0.1563 0.1665 0.1695 0.1790 0.1964 0.1882 0.2964 0.2964 0.2776 0.2298 0.2555 0.2383 0.2383 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.48779893 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399832.24666955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64892989 PAW double counting = 62131.83846101 -60511.53755639 entropy T*S EENTRO = 0.00275400 eigenvalues EBANDS = -2643.49067920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00033317 eV energy without entropy = -417.00308716 energy(sigma->0) = -417.00125117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.4624961E-01 (-0.1528464E-03) number of electron 674.0000016 magnetization 0.0386531 augmentation part 200.1706533 magnetization 0.1160866 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.301353 electrons x Angstroem Tr[quadrupol] -14400.165033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction 11.754966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22417E-01 rms(broyden)= 0.22417E-01 rms(prec ) = 0.23358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.0316 6.9871 2.9221 2.9221 2.8064 1.9435 1.9435 1.5417 1.5417 0.9137 0.9137 0.8239 0.8239 0.7485 0.7485 0.5841 0.5841 0.5017 0.5017 0.5279 0.4206 0.4206 0.4342 0.3949 0.3611 0.1424 0.3263 0.3263 0.1591 0.1666 0.1695 0.1790 0.1883 0.1967 0.2994 0.2832 0.2832 0.2536 0.2301 0.2456 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.40449170 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399830.72544926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61706483 PAW double counting = 62133.20728225 -60512.89774002 entropy T*S EENTRO = 0.00265186 eigenvalues EBANDS = -2644.95151228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04658278 eV energy without entropy = -417.04923464 energy(sigma->0) = -417.04746674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11370 total energy-change (2. order) :-0.3412254E-01 (-0.1496647E-03) number of electron 674.0000016 magnetization 0.0468896 augmentation part 200.1620276 magnetization 0.0718191 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.291846 electrons x Angstroem Tr[quadrupol] -14400.103147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002492 eV added-field ion interaction 11.384136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17948E-01 rms(broyden)= 0.17947E-01 rms(prec ) = 0.18833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 21.9788 7.5886 2.9233 2.9233 2.7937 2.1906 2.1906 1.5283 1.5283 0.9148 0.9148 0.8824 0.8824 0.7569 0.7569 0.5983 0.5888 0.5888 0.4994 0.4994 0.4252 0.4252 0.4322 0.3961 0.3961 0.1422 0.3360 0.3360 0.1581 0.1665 0.1695 0.1790 0.1962 0.1882 0.3205 0.2946 0.2946 0.2715 0.2302 0.2384 0.2384 0.2451 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.03382675 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399831.61887045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60072527 PAW double counting = 62135.60606004 -60515.29022579 entropy T*S EENTRO = 0.00256937 eigenvalues EBANDS = -2643.71141867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08070532 eV energy without entropy = -417.08327469 energy(sigma->0) = -417.08156178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.4348106E-01 (-0.8031927E-04) number of electron 674.0000016 magnetization -0.0147528 augmentation part 200.1614639 magnetization -0.0041032 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.282024 electrons x Angstroem Tr[quadrupol] -14400.045588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002327 eV added-field ion interaction 11.000984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16496E-01 rms(broyden)= 0.16496E-01 rms(prec ) = 0.18834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 22.0691 8.3403 2.9245 2.9245 2.7685 2.3431 2.3431 1.5585 1.5585 0.9248 0.9248 0.9637 0.9637 0.7696 0.7696 0.7960 0.6140 0.5759 0.5759 0.4972 0.4972 0.4193 0.4193 0.4307 0.3916 0.3916 0.1441 0.3338 0.3338 0.1565 0.1664 0.1695 0.1791 0.1958 0.1881 0.3107 0.2930 0.2930 0.2699 0.2308 0.2386 0.2386 0.2437 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.65083902 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399830.99653446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55965441 PAW double counting = 62135.72422616 -60515.40485839 entropy T*S EENTRO = 0.00254153 eigenvalues EBANDS = -2643.95668280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12418638 eV energy without entropy = -417.12672791 energy(sigma->0) = -417.12503356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.4682138E-01 (-0.4290173E-04) number of electron 674.0000016 magnetization -0.1377092 augmentation part 200.1643054 magnetization -0.1216130 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.273915 electrons x Angstroem Tr[quadrupol] -14400.021196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002195 eV added-field ion interaction 10.684674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14446E-01 rms(broyden)= 0.14446E-01 rms(prec ) = 0.16964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 17.0735 6.7629 2.8110 2.8110 2.6633 2.0359 2.0359 1.7613 1.1615 0.8742 0.8742 0.8347 0.8347 0.7843 0.6453 0.4625 0.4625 0.5537 0.5537 0.4503 0.4503 0.4262 0.3653 0.1446 0.1672 0.1672 0.1684 0.1761 0.1882 0.3311 0.3240 0.3084 0.2918 0.2918 0.2078 0.2696 0.2479 0.2452 0.2366 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.33466137 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399830.50285762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50821768 PAW double counting = 62134.56841080 -60514.25094583 entropy T*S EENTRO = 0.00260724 eigenvalues EBANDS = -2644.12772955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17100777 eV energy without entropy = -417.17361501 energy(sigma->0) = -417.17187685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.2560277E-01 (-0.2649507E-04) number of electron 674.0000016 magnetization -0.0664224 augmentation part 200.1684447 magnetization -0.0270254 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.271771 electrons x Angstroem Tr[quadrupol] -14400.040366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002161 eV added-field ion interaction 10.601050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12538E-01 rms(broyden)= 0.12537E-01 rms(prec ) = 0.13110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 17.0747 8.3552 2.8120 2.8120 2.5663 2.3391 2.3391 1.7546 1.1366 0.8781 0.8781 0.8710 0.8710 0.7494 0.7494 0.4620 0.4620 0.5648 0.5648 0.5703 0.4428 0.4428 0.4103 0.1440 0.1440 0.3492 0.1657 0.1691 0.1786 0.1884 0.2066 0.3296 0.3124 0.2957 0.2896 0.2896 0.2693 0.2480 0.2457 0.2343 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25107177 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399830.30313742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47408244 PAW double counting = 62133.25281049 -60512.93906321 entropy T*S EENTRO = 0.00263168 eigenvalues EBANDS = -2644.23163443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19661053 eV energy without entropy = -417.19924221 energy(sigma->0) = -417.19748776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.1721504E-01 (-0.2318714E-04) number of electron 674.0000016 magnetization -0.0289840 augmentation part 200.1656231 magnetization -0.0085729 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.263353 electrons x Angstroem Tr[quadrupol] -14400.066887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002029 eV added-field ion interaction 10.272693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88408E-02 rms(broyden)= 0.88407E-02 rms(prec ) = 0.94689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 17.1069 8.8037 2.9017 2.9017 2.4848 2.4848 2.4077 1.7423 1.2688 0.8791 0.8791 0.9796 0.9796 0.7706 0.7706 0.4635 0.4635 0.5943 0.5503 0.5503 0.5004 0.4512 0.4512 0.1397 0.1397 0.3663 0.1657 0.1692 0.1787 0.1880 0.2016 0.3289 0.3289 0.3131 0.2888 0.2888 0.2827 0.2678 0.2477 0.2460 0.2346 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92284647 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399831.73938598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46282514 PAW double counting = 62134.24058544 -60513.92640777 entropy T*S EENTRO = 0.00256845 eigenvalues EBANDS = -2642.47348547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21382557 eV energy without entropy = -417.21639402 energy(sigma->0) = -417.21468172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9211 total energy-change (2. order) :-0.2785589E-02 (-0.8558888E-05) number of electron 674.0000016 magnetization 0.0200564 augmentation part 200.1647700 magnetization 0.0310867 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.258487 electrons x Angstroem Tr[quadrupol] -14400.059565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001955 eV added-field ion interaction 9.311650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59930E-02 rms(broyden)= 0.59928E-02 rms(prec ) = 0.63138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 16.9009 9.5631 2.8709 2.8709 2.5796 2.5796 2.3980 1.8099 1.3610 0.8822 0.8822 1.0639 1.0639 0.7952 0.7952 0.6765 0.4623 0.4623 0.5830 0.5423 0.5423 0.4545 0.4545 0.4109 0.1410 0.1410 0.3499 0.1657 0.1691 0.1787 0.1883 0.2027 0.3262 0.3177 0.3128 0.2917 0.2917 0.2828 0.2676 0.2335 0.2370 0.2476 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.96187751 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399832.89457466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46411845 PAW double counting = 62134.53299563 -60514.21751676 entropy T*S EENTRO = 0.00255441 eigenvalues EBANDS = -2640.36269389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21661116 eV energy without entropy = -417.21916558 energy(sigma->0) = -417.21746263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8887 total energy-change (2. order) :-0.1721330E-02 (-0.7343665E-05) number of electron 674.0000016 magnetization 0.0448424 augmentation part 200.1634743 magnetization 0.0430610 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.254829 electrons x Angstroem Tr[quadrupol] -14400.008979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction 7.659249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45047E-02 rms(broyden)= 0.45045E-02 rms(prec ) = 0.46903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 16.7946 10.4669 2.8640 2.8640 2.6004 2.6004 2.5697 1.8934 1.3448 1.3448 0.8855 0.8855 0.8702 0.8702 0.8011 0.8011 0.4682 0.4682 0.5817 0.5739 0.5311 0.5311 0.4453 0.4453 0.1394 0.1394 0.3803 0.1657 0.1691 0.1787 0.1885 0.2015 0.3441 0.3173 0.3173 0.3128 0.2913 0.2913 0.2782 0.2646 0.2315 0.2475 0.2447 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.30953157 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399834.01128624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46803551 PAW double counting = 62135.54548895 -60515.22783917 entropy T*S EENTRO = 0.00255874 eigenvalues EBANDS = -2637.60145000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21833249 eV energy without entropy = -417.22089124 energy(sigma->0) = -417.21918541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7969 total energy-change (2. order) :-0.1209852E-02 (-0.3635434E-05) number of electron 674.0000016 magnetization 0.0340831 augmentation part 200.1625497 magnetization 0.0249943 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.252395 electrons x Angstroem Tr[quadrupol] -14400.437482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction 15.869723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42659E-02 rms(broyden)= 0.42657E-02 rms(prec ) = 0.45344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 12.3611 8.9281 2.7982 2.7982 2.3746 2.3746 1.8202 1.2548 1.2548 1.2213 0.9482 0.9482 0.7386 0.7386 0.6903 0.6053 0.4490 0.4490 0.5574 0.4274 0.4274 0.4160 0.1426 0.1426 0.3609 0.1655 0.1691 0.1788 0.1902 0.3422 0.3257 0.2970 0.2970 0.2761 0.2761 0.2633 0.2466 0.2360 0.2404 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.52004170 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399834.47736957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46995950 PAW double counting = 62136.33586819 -60516.01669772 entropy T*S EENTRO = 0.00253048 eigenvalues EBANDS = -2645.35050306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21954234 eV energy without entropy = -417.22207282 energy(sigma->0) = -417.22038584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6878 total energy-change (2. order) :-0.8406499E-03 (-0.1329138E-05) number of electron 674.0000016 magnetization 0.0065129 augmentation part 200.1628170 magnetization -0.0009928 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.251246 electrons x Angstroem Tr[quadrupol] -14400.590578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001847 eV added-field ion interaction 18.795980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33446E-02 rms(broyden)= 0.33445E-02 rms(prec ) = 0.37306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 12.7428 8.7457 2.8711 2.8711 2.4064 2.4064 1.9150 1.3541 1.2656 1.2656 0.9423 0.9423 0.7746 0.7746 0.7477 0.6127 0.4561 0.4561 0.5180 0.5180 0.4498 0.4498 0.4137 0.3687 0.1401 0.1401 0.3440 0.1893 0.1654 0.1790 0.1691 0.3039 0.2984 0.2864 0.2770 0.2636 0.2488 0.2488 0.2392 0.2392 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.44631599 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399834.49089088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46863208 PAW double counting = 62136.29075611 -60515.97072091 entropy T*S EENTRO = 0.00253496 eigenvalues EBANDS = -2648.26363849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22038299 eV energy without entropy = -417.22291796 energy(sigma->0) = -417.22122798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6515 total energy-change (2. order) :-0.3534418E-03 (-0.1028325E-05) number of electron 674.0000016 magnetization -0.0042878 augmentation part 200.1636979 magnetization -0.0057649 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.250096 electrons x Angstroem Tr[quadrupol] -14400.679438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001830 eV added-field ion interaction 20.202332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19260E-02 rms(broyden)= 0.19258E-02 rms(prec ) = 0.21608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 12.9143 8.7410 3.5018 2.4004 2.4004 2.3228 2.3228 1.5029 1.2517 1.2517 0.9306 0.9306 0.8019 0.8019 0.7397 0.6183 0.6183 0.6119 0.4553 0.4553 0.4611 0.4611 0.4223 0.3704 0.3514 0.3514 0.1366 0.1451 0.1654 0.1692 0.1914 0.1790 0.3041 0.2990 0.2849 0.2771 0.2636 0.2489 0.2457 0.2361 0.2361 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.85268424 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399834.60992855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46657259 PAW double counting = 62135.83647583 -60515.51566505 entropy T*S EENTRO = 0.00254349 eigenvalues EBANDS = -2649.55004713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22073644 eV energy without entropy = -417.22327993 energy(sigma->0) = -417.22158427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6389 total energy-change (2. order) :-0.1269526E-03 (-0.5185949E-06) number of electron 674.0000016 magnetization 0.0009554 augmentation part 200.1640592 magnetization 0.0018850 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.249291 electrons x Angstroem Tr[quadrupol] -14400.692936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001818 eV added-field ion interaction 20.137285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12219E-02 rms(broyden)= 0.12216E-02 rms(prec ) = 0.12928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 12.9199 8.8009 3.7258 2.3927 2.3927 2.3700 2.3700 1.5541 1.2747 1.2747 0.9385 0.9385 0.8210 0.8078 0.8078 0.6475 0.6475 0.6131 0.4582 0.4582 0.4736 0.4736 0.4281 0.4281 0.1392 0.1392 0.3685 0.3473 0.1655 0.1692 0.1789 0.1913 0.3179 0.3044 0.2986 0.2848 0.2758 0.2635 0.2462 0.2462 0.2354 0.2354 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.78764957 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399834.86391899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46620025 PAW double counting = 62135.66621306 -60515.34450956 entropy T*S EENTRO = 0.00254699 eigenvalues EBANDS = -2649.23167286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22086339 eV energy without entropy = -417.22341038 energy(sigma->0) = -417.22171239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) :-0.8429056E-04 (-0.2321994E-06) number of electron 674.0000016 magnetization -0.0009439 augmentation part 200.1639035 magnetization -0.0012473 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.248693 electrons x Angstroem Tr[quadrupol] -14400.664170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction 19.346981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90267E-03 rms(broyden)= 0.90238E-03 rms(prec ) = 0.95906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 12.9632 8.7344 3.8058 2.4157 2.4157 2.4637 2.4637 1.5858 1.2666 1.2666 0.9455 0.9455 1.0327 0.7981 0.7474 0.7474 0.6763 0.4580 0.4580 0.6155 0.5755 0.5089 0.4303 0.4303 0.1398 0.1398 0.3998 0.3685 0.1656 0.1692 0.1789 0.1911 0.3472 0.3059 0.2988 0.2988 0.2845 0.2748 0.2637 0.2343 0.2343 0.2385 0.2475 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99735351 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.14618522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46701429 PAW double counting = 62135.79139437 -60515.46911884 entropy T*S EENTRO = 0.00254606 eigenvalues EBANDS = -2648.16057999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22094768 eV energy without entropy = -417.22349374 energy(sigma->0) = -417.22179636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.4719295E-04 (-0.1217495E-06) number of electron 674.0000016 magnetization -0.0013948 augmentation part 200.1638963 magnetization -0.0012057 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.248383 electrons x Angstroem Tr[quadrupol] -14400.632024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction 18.581785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78580E-03 rms(broyden)= 0.78548E-03 rms(prec ) = 0.90859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 11.3292 3.8985 3.8985 2.4037 2.1133 1.5624 1.5624 1.4460 1.4460 0.9516 0.9516 1.0333 0.7381 0.7271 0.7271 0.6986 0.6986 0.5804 0.5804 0.4584 0.4241 0.3509 0.3509 0.1490 0.1490 0.1657 0.1691 0.1790 0.3549 0.3503 0.3101 0.3005 0.2931 0.2841 0.2703 0.2640 0.2313 0.2375 0.2426 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.23216264 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.29583508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46718957 PAW double counting = 62135.75995066 -60515.43710791 entropy T*S EENTRO = 0.00254497 eigenvalues EBANDS = -2647.24652787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22099487 eV energy without entropy = -417.22353984 energy(sigma->0) = -417.22184320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5325 total energy-change (2. order) :-0.4707750E-04 (-0.1862037E-06) number of electron 674.0000016 magnetization -0.0080224 augmentation part 200.1638400 magnetization -0.0076524 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.247676 electrons x Angstroem Tr[quadrupol] -14400.606459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001795 eV added-field ion interaction 17.789894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56964E-03 rms(broyden)= 0.56918E-03 rms(prec ) = 0.74006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 11.3997 4.6685 3.2402 2.4030 2.1458 1.7169 1.7169 1.6155 1.4524 0.9444 0.9444 1.1016 0.7223 0.7223 0.7150 0.6851 0.6851 0.6431 0.5913 0.5171 0.3677 0.3677 0.4158 0.1364 0.1526 0.3693 0.1691 0.1658 0.1791 0.3547 0.3323 0.3096 0.2295 0.2375 0.2435 0.2450 0.3006 0.2644 0.2703 0.2802 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.44028159 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.60858462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46764856 PAW double counting = 62135.73173640 -60515.40815957 entropy T*S EENTRO = 0.00254486 eigenvalues EBANDS = -2646.14313732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22104195 eV energy without entropy = -417.22358681 energy(sigma->0) = -417.22189024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) :-0.2121423E-04 (-0.8158652E-07) number of electron 674.0000016 magnetization -0.0055172 augmentation part 200.1639669 magnetization -0.0035975 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.247624 electrons x Angstroem Tr[quadrupol] -14400.608991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction 17.786163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52505E-03 rms(broyden)= 0.52456E-03 rms(prec ) = 0.62460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 11.4008 4.8363 3.2406 2.5288 2.2058 1.6922 1.6922 1.8050 1.4150 1.1178 0.9226 0.9226 0.8678 0.7081 0.7081 0.7180 0.6976 0.6976 0.5438 0.5438 0.3853 0.3853 0.4185 0.3928 0.3546 0.3365 0.1604 0.1604 0.1630 0.1694 0.1798 0.1909 0.3099 0.3005 0.2879 0.2828 0.2696 0.2639 0.2441 0.2441 0.2334 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.43655193 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.62873767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46720291 PAW double counting = 62135.57180313 -60515.24810278 entropy T*S EENTRO = 0.00254794 eigenvalues EBANDS = -2646.11895677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22106316 eV energy without entropy = -417.22361110 energy(sigma->0) = -417.22191248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2820 total energy-change (2. order) :-0.1325565E-04 (-0.2836234E-07) number of electron 674.0000016 magnetization -0.0003227 augmentation part 200.1639348 magnetization 0.0010678 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.247560 electrons x Angstroem Tr[quadrupol] -14400.575804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001793 eV added-field ion interaction 17.042952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27670E-03 rms(broyden)= 0.27576E-03 rms(prec ) = 0.30442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 11.3433 5.5355 3.2390 2.7793 2.3173 1.9543 1.4592 1.4592 1.3986 1.2205 0.9633 0.9633 0.8609 0.7724 0.7724 0.7798 0.7798 0.7185 0.5639 0.5398 0.5398 0.4154 0.4154 0.3572 0.3572 0.3562 0.1626 0.1626 0.1633 0.1695 0.1786 0.1894 0.3304 0.3106 0.3002 0.2827 0.2827 0.2304 0.2377 0.2462 0.2462 0.2646 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69334182 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.75308057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46745203 PAW double counting = 62135.56068884 -60515.23686628 entropy T*S EENTRO = 0.00254651 eigenvalues EBANDS = -2645.25178691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22107642 eV energy without entropy = -417.22362293 energy(sigma->0) = -417.22192526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.7893148E-05 (-0.5198563E-07) number of electron 674.0000016 magnetization -0.0003227 augmentation part 200.1639348 magnetization 0.0010678 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.247315 electrons x Angstroem Tr[quadrupol] -14400.580975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001789 eV added-field ion interaction 17.026052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67644505 Ewald energy TEWEN = 350015.34599483 -Hartree energ DENC = -399835.91668632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46792743 PAW double counting = 62135.60918961 -60515.28534228 entropy T*S EENTRO = 0.00254505 eigenvalues EBANDS = -2645.07179100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22108431 eV energy without entropy = -417.22362936 energy(sigma->0) = -417.22193266 -------------------------------------------------------------------------------------------------------- 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 -74.0366 2 -74.0353 3 -74.0373 4 -74.0336 5 -74.0316 6 -74.0160 7 -74.0340 8 -74.0314 9 -74.0173 10 -74.0321 11 -74.0344 12 -74.0332 13 -74.0168 14 -74.0312 15 -74.0315 16 -74.0163 17 -74.5404 18 -74.5330 19 -74.5406 20 -74.5239 21 -74.5387 22 -74.5247 23 -74.5343 24 -74.5043 25 -74.5395 26 -74.5420 27 -74.5261 28 -74.5113 29 -74.5544 30 -74.5494 31 -74.5072 32 -74.5503 33 -74.5049 34 -74.4970 35 -74.5183 36 -74.5090 37 -74.5066 38 -74.5119 39 -74.5127 40 -74.5065 41 -74.5068 42 -74.5156 43 -74.5130 44 -74.5121 45 -74.5104 46 -74.5161 47 -74.5125 48 -74.5044 49 -74.0488 50 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67596 E6 (eV) : -19.9062 E8 (eV) : -17.7698 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385604.49288384827.81357************ -203.00601 350.65778 162.28542 Hartree395736.16307395137.57751************ -77.41647 230.56175 188.66020 E(xc) -2991.62412 -2992.37222 -3010.95969 -0.51556 0.45970 -0.17617 Local ************************799279.77302 252.56387 -573.41747 -361.62627 n-local 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of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.363E+00 -.162E+00 0.287E+04 0.367E+00 0.165E+00 -.287E+04 -.126E-01 0.456E-02 -.116E+01 0.932E-03 0.500E-03 -.130E-02 -.104E+00 -.716E-01 0.287E+04 0.102E+00 0.814E-01 -.287E+04 0.954E-03 -.137E-01 -.116E+01 -.587E-03 0.279E-03 -.619E-03 -.494E+00 -.561E+00 0.287E+04 0.488E+00 0.560E+00 -.287E+04 0.115E-01 0.778E-02 -.116E+01 -.904E-03 0.448E-03 -.706E-03 -.168E+00 -.492E+00 0.287E+04 0.166E+00 0.498E+00 -.287E+04 -.472E-03 -.145E-02 -.122E+01 -.213E-03 -.890E-04 -.617E-04 -.287E+00 0.392E-02 0.287E+04 0.282E+00 -.242E-01 -.287E+04 -.803E-02 0.161E-01 -.118E+01 0.228E-02 0.270E-03 -.869E-03 -.698E+00 -.111E+00 0.287E+04 0.638E+00 0.886E-01 -.287E+04 0.353E-01 0.163E-01 -.121E+01 0.989E-03 -.102E-02 -.753E-03 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-.162E+01 0.435E-04 -.218E-03 0.147E-02 ----------------------------------------------------------------------------------------------- -.123E+02 -.799E+00 0.363E+02 0.995E-13 -.114E-12 -.864E-11 0.123E+02 0.800E+00 -.362E+02 -.523E-03 -.504E-04 -.743E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08722 6.40122 29.05042 -0.007621 0.007334 -0.208624 9.70137 8.80157 29.05042 -0.001648 -0.003704 -0.210815 8.31553 6.40120 29.05049 0.004906 0.007180 -0.206497 6.92966 8.80157 29.05029 -0.002308 0.004121 -0.240809 12.47295 4.00076 29.05024 -0.011619 -0.003899 -0.201890 11.08696 1.60027 29.05014 -0.024002 -0.007291 -0.242500 9.70135 4.00082 29.05026 -0.002627 -0.001854 -0.238847 2.77196 1.60033 29.05026 -0.010711 -0.000934 -0.204568 15.24483 8.80181 29.05026 -0.003010 0.024536 -0.234603 13.85895 6.40139 29.05031 -0.005346 0.017076 -0.202968 12.47310 8.80160 29.05023 0.000117 0.005035 -0.236583 5.54382 6.40133 29.05042 0.001173 0.014621 -0.201354 8.31572 1.60031 29.05020 0.018442 -0.007746 -0.240779 6.92980 4.00078 29.05039 0.011025 -0.000988 -0.202271 5.54394 1.60033 29.05030 0.009249 -0.006676 -0.202818 4.15795 4.00083 29.05011 -0.002996 0.002383 -0.223516 12.47293 7.20106 2.26516 -0.006277 -0.027410 0.178849 11.08727 4.80105 2.26512 0.015786 0.008257 0.171672 9.70132 7.20120 2.26555 0.002708 -0.009822 0.227907 2.77250 4.80044 2.26616 0.049948 -0.046934 0.304284 5.54356 0.00007 2.26510 -0.019040 -0.007378 0.173528 4.15766 2.40106 2.26597 -0.022242 0.049138 0.283752 2.77218 0.00010 2.26504 0.020625 0.000329 0.161086 1.38687 2.40088 2.26559 0.091382 0.043400 0.239412 8.31552 4.80112 2.26509 0.007650 0.014845 0.160880 6.92978 7.20122 2.26511 0.015808 -0.003590 0.166978 5.54312 4.80054 2.26594 -0.056917 -0.035460 0.259385 4.15784 7.20055 2.26544 -0.002123 -0.081379 0.202219 9.70146 2.40013 2.26507 0.023093 -0.031047 0.168048 8.31568 0.00027 2.26512 0.017603 0.011547 0.169400 6.92903 2.40072 2.26536 -0.066678 0.023166 0.195779 11.08703 0.00027 2.26507 -0.001423 0.015470 0.155757 5.53400 3.19818 4.53485 0.001495 0.004581 0.018209 4.16002 5.58845 4.54074 0.002056 -0.002343 0.026506 2.78508 3.20196 4.54885 0.001388 0.001682 0.021711 12.47365 5.59688 4.52255 0.003640 -0.004473 0.038099 6.93576 0.79639 4.51605 -0.001116 0.006302 0.039632 11.09154 7.99611 4.52035 0.006389 0.006951 0.030346 4.15924 0.79103 4.52003 0.001192 0.010196 0.040297 13.86414 7.99716 4.51522 0.001874 0.000051 0.039900 9.70290 5.59335 4.52383 0.001314 -0.009346 0.028743 8.32214 3.18924 4.50995 -0.005711 -0.000756 0.040811 6.93419 5.60023 4.51658 -0.005916 -0.009355 0.039014 11.09217 3.19316 4.51578 -0.001172 -0.002300 0.042182 8.31609 7.99590 4.52179 -0.008172 0.006511 0.030918 1.38605 0.79735 4.51530 -0.001176 0.004570 0.036669 5.54226 8.00002 4.51302 -0.003398 -0.001253 0.041596 9.70388 0.79456 4.52667 0.001828 0.005311 0.030663 6.95778 3.98609 6.78193 -0.010005 0.012902 0.028574 5.55694 1.56499 6.81310 -0.008274 0.018396 0.000325 4.15993 3.98148 6.88457 0.009942 -0.005202 -0.142633 8.32326 1.58480 6.83357 0.000877 0.005439 -0.012004 5.55946 6.40888 6.81139 -0.005369 -0.026501 0.008644 15.24860 8.79106 6.82687 0.003632 0.007973 -0.022978 13.85142 6.40497 6.81981 0.007905 -0.014064 -0.011019 12.47905 8.78771 6.82404 -0.003783 -0.000482 -0.024212 2.76635 1.56616 6.81567 0.010009 0.017622 -0.003144 12.45475 3.99083 6.81984 0.018658 -0.002050 -0.011712 11.08955 1.58743 6.82635 -0.007764 -0.004483 -0.016831 9.70884 3.98797 6.82869 -0.009284 0.003380 -0.018526 9.70555 8.78238 6.82521 -0.004740 0.001130 -0.022575 8.32369 6.39105 6.83719 -0.007754 -0.009206 0.000981 6.93311 8.78822 6.82341 0.001941 -0.002458 -0.025138 11.08723 6.39084 6.82776 -0.001540 -0.001088 -0.022855 7.21753 3.38496 9.61196 0.160650 -0.180108 -0.044858 7.21389 4.88960 9.25263 0.322842 0.450126 -0.603402 5.18162 4.13940 9.39194 -0.246983 0.017275 -0.112883 3.78531 4.90437 9.32101 -0.008283 -0.016699 0.041434 6.77576 4.23260 9.82967 -0.707520 -0.197113 -1.772777 4.21773 4.05044 9.11686 -0.097592 0.000944 0.087778 8.47590 4.46633 11.73106 0.686110 0.550125 0.118950 6.43601 5.71589 12.51727 0.342579 0.458011 -0.551079 7.04335 4.54701 11.90230 -0.483697 -1.072525 2.867149 ----------------------------------------------------------------------------------- total drift: 0.000108 0.000367 0.002719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8970412341 eV energy without entropy= -454.8995862837 energy(sigma->0) = -454.89788958 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.204 7.798 2 0.377 0.217 7.204 7.798 3 0.377 0.217 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.616 0.352 2.117 66 1.154 0.641 0.355 2.150 67 1.135 0.709 0.333 2.177 68 1.166 0.621 0.348 2.136 69 0.148 0.645 0.000 0.793 70 0.147 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.623 0.000 0.778 73 0.526 0.692 0.117 1.334 -------------------------------------------------- tot 29.46 21.54 462.37 513.37 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 0.000 0.000 17 -0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 -0.000 0.000 -0.000 23 -0.000 -0.000 0.000 0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 -0.000 -0.000 0.000 0.000 27 0.000 0.000 0.000 0.000 28 -0.000 -0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 -0.000 -0.000 34 -0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 -0.000 -0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 -0.000 -0.000 38 0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 -0.000 -0.000 41 -0.000 -0.000 -0.000 -0.000 42 -0.000 -0.000 -0.000 -0.000 43 -0.000 -0.000 0.000 0.000 44 0.000 -0.000 -0.000 -0.000 45 0.000 -0.000 -0.000 -0.000 46 0.000 -0.000 -0.000 -0.000 47 -0.000 -0.000 -0.000 -0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6077.448 User time (sec): 5070.413 System time (sec): 1007.035 Elapsed time (sec): 6082.530 Maximum memory used (kb): 219604. Average memory used (kb): N/A Minor page faults: 200856 Major page faults: 0 Voluntary context switches: 3578