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 2024.10.16 08:47:51 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 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.79 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 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.79 8 2.79 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 34 2.77 31 2.77 33 2.77 26 2.78 25 2.78 16 2.79 14 2.79 12 2.79 28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.79 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 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 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 42 2.77 30 2.77 47 2.77 37 2.77 29 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 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 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 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 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.19 66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.61 65 2.19 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.61 70 0.169 0.421 0.314- 68 0.98 67 1.01 71 0.530 0.468 0.404- 72 0.282 0.598 0.431- 73 0.402 0.469 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666688770 0.666761850 0.999587860 0.416743390 0.916703130 0.999584660 0.416747570 0.666757700 0.999597190 0.166723120 0.916738750 0.999535780 0.916690700 0.416693710 0.999585670 0.916642400 0.166666890 0.999522220 0.666731430 0.416714180 0.999536070 0.166689400 0.166707370 0.999581930 0.916662150 0.916862240 0.999543790 0.916668100 0.666828520 0.999593420 0.666732040 0.916749110 0.999537370 0.166706780 0.666808600 0.999605780 0.666860530 0.166674560 0.999528720 0.416808720 0.416714570 0.999600910 0.416818870 0.166683030 0.999590590 0.166725370 0.416737540 0.999543970 0.750121790 0.749890610 0.078222940 0.750125390 0.500097940 0.078207600 0.500112050 0.749994090 0.078319990 0.000453950 0.499776900 0.078447700 0.499996050 0.000013530 0.078209960 0.249819330 0.250333330 0.078405480 0.250168120 0.000053010 0.078188460 0.000396470 0.250299880 0.078324350 0.500058620 0.500134410 0.078199670 0.250164440 0.750013400 0.078211800 0.249888340 0.499837680 0.078379880 0.000309150 0.749551640 0.078278030 0.750269080 0.249867030 0.078207100 0.750130830 0.000108260 0.078211340 0.499657230 0.250197000 0.078259280 0.000019320 0.000123730 0.078189540 0.332701350 0.333139560 0.156137980 0.084277050 0.582052640 0.156357790 0.084510530 0.333495250 0.156594960 0.833705350 0.582925280 0.155740660 0.584155920 0.082996230 0.155519660 0.584088580 0.832861170 0.155653100 0.333999690 0.082464400 0.155652100 0.834118990 0.832922620 0.155496060 0.583979320 0.582530590 0.155774780 0.584549090 0.332204450 0.155328450 0.333879080 0.583216720 0.155557610 0.834239150 0.332586010 0.155510710 0.333696350 0.832830500 0.155706690 0.083537670 0.083081250 0.155485580 0.083352510 0.833201030 0.155428800 0.833932930 0.082800270 0.155873330 0.420007960 0.415223600 0.233492120 0.419731380 0.163083700 0.234473410 0.168049330 0.414635950 0.236677910 0.668270300 0.165090790 0.235168130 0.167814340 0.667356080 0.234456410 0.917651840 0.915628780 0.234925060 0.915977080 0.666996380 0.234699280 0.668011170 0.915245530 0.234819820 0.168033790 0.163217390 0.234544690 0.915727790 0.415650250 0.234679550 0.917628910 0.165323190 0.234908680 0.668069320 0.415379080 0.234988260 0.418115830 0.914703100 0.234859750 0.418017770 0.665606390 0.235321040 0.167783400 0.915291690 0.234800680 0.667304150 0.665611030 0.234948400 0.475019690 0.351679010 0.331044710 0.396018930 0.510756660 0.317481100 0.250974910 0.430837520 0.323163130 0.085793900 0.509798030 0.320960060 0.387708050 0.439622640 0.335238370 0.168920930 0.420903030 0.313870170 0.529825510 0.467955260 0.404062490 0.282116760 0.598252890 0.430559020 0.401538090 0.469069260 0.414481870 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66668877 0.66676185 0.99958786 0.41674339 0.91670313 0.99958466 0.41674757 0.66675770 0.99959719 0.16672312 0.91673875 0.99953578 0.91669070 0.41669371 0.99958567 0.91664240 0.16666689 0.99952222 0.66673143 0.41671418 0.99953607 0.16668940 0.16670737 0.99958193 0.91666215 0.91686224 0.99954379 0.91666810 0.66682852 0.99959342 0.66673204 0.91674911 0.99953737 0.16670678 0.66680860 0.99960578 0.66686053 0.16667456 0.99952872 0.41680872 0.41671457 0.99960091 0.41681887 0.16668303 0.99959059 0.16672537 0.41673754 0.99954397 0.75012179 0.74989061 0.07822294 0.75012539 0.50009794 0.07820760 0.50011205 0.74999409 0.07831999 0.00045395 0.49977690 0.07844770 0.49999605 0.00001353 0.07820996 0.24981933 0.25033333 0.07840548 0.25016812 0.00005301 0.07818846 0.00039647 0.25029988 0.07832435 0.50005862 0.50013441 0.07819967 0.25016444 0.75001340 0.07821180 0.24988834 0.49983768 0.07837988 0.00030915 0.74955164 0.07827803 0.75026908 0.24986703 0.07820710 0.75013083 0.00010826 0.07821134 0.49965723 0.25019700 0.07825928 0.00001932 0.00012373 0.07818954 0.33270135 0.33313956 0.15613798 0.08427705 0.58205264 0.15635779 0.08451053 0.33349525 0.15659496 0.83370535 0.58292528 0.15574066 0.58415592 0.08299623 0.15551966 0.58408858 0.83286117 0.15565310 0.33399969 0.08246440 0.15565210 0.83411899 0.83292262 0.15549606 0.58397932 0.58253059 0.15577478 0.58454909 0.33220445 0.15532845 0.33387908 0.58321672 0.15555761 0.83423915 0.33258601 0.15551071 0.33369635 0.83283050 0.15570669 0.08353767 0.08308125 0.15548558 0.08335251 0.83320103 0.15542880 0.83393293 0.08280027 0.15587333 0.42000796 0.41522360 0.23349212 0.41973138 0.16308370 0.23447341 0.16804933 0.41463595 0.23667791 0.66827030 0.16509079 0.23516813 0.16781434 0.66735608 0.23445641 0.91765184 0.91562878 0.23492506 0.91597708 0.66699638 0.23469928 0.66801117 0.91524553 0.23481982 0.16803379 0.16321739 0.23454469 0.91572779 0.41565025 0.23467955 0.91762891 0.16532319 0.23490868 0.66806932 0.41537908 0.23498826 0.41811583 0.91470310 0.23485975 0.41801777 0.66560639 0.23532104 0.16778340 0.91529169 0.23480068 0.66730415 0.66561103 0.23494840 0.47501969 0.35167901 0.33104471 0.39601893 0.51075666 0.31748110 0.25097491 0.43083752 0.32316313 0.08579390 0.50979803 0.32096006 0.38770805 0.43962264 0.33523837 0.16892093 0.42090303 0.31387017 0.52982551 0.46795526 0.40406249 0.28211676 0.59825289 0.43055902 0.40153809 0.46906926 0.41448187 position of ions in cartesian coordinates (Angst): 11.08767269 6.40193860 29.04043636 9.70209024 8.80175906 29.04034339 8.31657660 6.40189875 29.04070742 6.93033797 8.80210106 29.03892331 12.47317886 4.00090009 29.04037273 11.08663219 1.60025832 29.03852936 9.70201890 4.00109663 29.03893174 2.77220268 1.60064699 29.04026408 15.24552156 8.80328676 29.03915602 13.85953810 6.40257873 29.04059789 12.47394429 8.80220054 29.03896950 5.54468152 6.40238747 29.04095698 8.31736809 1.60033196 29.03871820 6.93115297 4.00110038 29.04081549 5.54522817 1.60041329 29.04051567 4.15863121 4.00132093 29.03916125 12.47350636 7.20010247 2.27256493 11.08883310 4.80170889 2.27211926 9.70224701 7.20109603 2.27538446 2.77552115 4.79862642 2.27909475 5.54348120 0.00012991 2.27218783 4.15743222 2.40358474 2.27786815 2.77388279 0.00050898 2.27156320 1.39192049 2.40326357 2.27551113 8.31657000 4.80205906 2.27188888 6.93120990 7.20128144 2.27224128 5.54131222 4.79921000 2.27712441 4.15852955 7.19684783 2.27416542 9.70328364 2.39910754 2.27210474 8.31722563 0.00103946 2.27222792 6.92660430 2.40227576 2.27362069 0.00090009 0.00118800 2.27159458 5.53536908 3.19865182 4.53618461 4.16095093 5.58859998 4.54257062 2.78567403 3.20206700 4.54946098 12.47462497 5.59697867 4.52464151 6.93656371 0.79689138 4.51822093 11.09265592 7.99674737 4.52209768 4.16015844 0.79178499 4.52206863 13.86505871 7.99733739 4.51753529 9.70374951 5.59318904 4.52563278 8.32239606 3.18967333 4.51266582 6.93471669 5.59977694 4.51932347 11.09279994 3.19333689 4.51796091 8.31641229 7.99645289 4.52365460 1.38673055 0.79770770 4.51723082 5.54292918 8.00001055 4.51558123 9.70473015 0.79500986 4.52849589 6.95835751 3.98678478 6.78350881 5.55756617 1.56585419 6.81201765 4.16165977 3.98114243 6.87606368 8.32421852 1.58512534 6.83220094 5.55999586 6.40764412 6.81152376 15.24965653 8.79144365 6.82513917 13.85280736 6.40419045 6.81857971 12.47979086 8.78776386 6.82208169 2.76776126 1.56713782 6.81408850 12.45671880 3.99088127 6.81800651 11.09012079 1.58735673 6.82466329 9.70945089 3.98827762 6.82697528 9.70621928 8.78255570 6.82324175 8.32427695 6.39084441 6.83664334 6.93407149 8.78820706 6.82152563 11.08811583 6.39088896 6.82581725 7.21601080 3.37665904 9.61764665 7.22197627 4.90404899 9.22359109 5.17085997 4.13670241 9.38866776 3.77722827 4.89484467 9.32466326 6.73550649 4.22105306 9.73948258 4.20606435 4.04131603 9.11868487 8.46820902 4.49308976 11.73898913 6.44418528 5.74414728 12.50877719 7.05207463 4.50378587 12.04169723 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4218284E+04 (-0.2538357E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.971909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211139 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400143.95305156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95488608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00157804 eigenvalues EBANDS = 2458.15335781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.28371514 eV energy without entropy = 4218.28213710 energy(sigma->0) = 4218.28318912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323712E+04 (-0.3928835E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.971909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211139 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400143.95305156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95488608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00346699 eigenvalues EBANDS = -1865.55375076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.42843846 eV energy without entropy = -105.42497147 energy(sigma->0) = -105.42728280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3214464E+03 (-0.3008172E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.971909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211139 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400143.95305156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95488608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01444555 eigenvalues EBANDS = -2187.01804295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.87481811 eV energy without entropy = -426.88926367 energy(sigma->0) = -426.87963330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8547979E+01 (-0.8445486E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.971909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211139 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400143.95305156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95488608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01524400 eigenvalues EBANDS = -2195.56682042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.42279713 eV energy without entropy = -435.43804113 energy(sigma->0) = -435.42787847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2893832E+00 (-0.2887454E+00) number of electron 674.0000014 magnetization 69.8828908 augmentation part 188.3671341 magnetization 53.5994024 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.971909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02 rms(prec ) = 0.10099E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211139 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400143.95305156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95488608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01527196 eigenvalues EBANDS = -2195.85623160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71218035 eV energy without entropy = -435.72745231 energy(sigma->0) = -435.71727100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4744467E+02 (-0.1079546E+02) number of electron 674.0000015 magnetization 67.0646916 augmentation part 199.5153533 magnetization 50.9879721 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.838502 electrons x Angstroem Tr[quadrupol] -14386.208817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020569 eV added-field ion interaction 10.191336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72564E+01 rms(broyden)= 0.72558E+01 rms(prec ) = 0.77573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.82294949 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399287.21719086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.10909078 PAW double counting = 52128.01244534 -50420.15869487 entropy T*S EENTRO = 0.01642530 eigenvalues EBANDS = -2930.47544758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26751273 eV energy without entropy = -388.28393803 energy(sigma->0) = -388.27298783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.4036411E+03 (-0.4369120E+02) number of electron 674.0000013 magnetization 65.5028951 augmentation part 181.6908303 magnetization 45.3240088 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.501839 electrons x Angstroem Tr[quadrupol] -14397.239413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.236717 eV added-field ion interaction -331.211282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14672E+02 rms(broyden)= 0.14671E+02 rms(prec ) = 0.19709E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6157 1.0739 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1021.20418308 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400188.88318871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.74286814 PAW double counting = 56099.46568761 -54424.93294165 entropy T*S EENTRO = -0.00178240 eigenvalues EBANDS = -2049.12632464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.90858889 eV energy without entropy = -791.90680649 energy(sigma->0) = -791.90799476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) : 0.2931761E+03 (-0.1194164E+02) number of electron 674.0000014 magnetization 62.6888918 augmentation part 196.0281836 magnetization 50.2742743 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.549915 electrons x Angstroem Tr[quadrupol] -14404.706386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.190217 eV added-field ion interaction 114.679760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91389E+01 rms(broyden)= 0.91385E+01 rms(prec ) = 0.10377E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 1.4122 0.3404 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.14172467 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399883.32611531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.62490798 PAW double counting = 58073.64923923 -56423.92258672 entropy T*S EENTRO = -0.00574061 eigenvalues EBANDS = -2483.51679804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.73245913 eV energy without entropy = -498.72671852 energy(sigma->0) = -498.73054559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.9314387E+02 (-0.6809296E+01) number of electron 674.0000014 magnetization 60.3496816 augmentation part 201.0708270 magnetization 47.9951235 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.030763 electrons x Angstroem Tr[quadrupol] -14381.014309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.016393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53148E+01 rms(broyden)= 0.53146E+01 rms(prec ) = 0.68431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 1.7117 0.6061 0.3909 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66854750 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399247.50059505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23518067 PAW double counting = 60831.18423000 -59211.40025378 entropy T*S EENTRO = 0.00033471 eigenvalues EBANDS = -2887.39894503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.58859132 eV energy without entropy = -405.58892603 energy(sigma->0) = -405.58870289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.2973650E+01 (-0.4537510E+01) number of electron 674.0000015 magnetization 58.7110554 augmentation part 199.9780677 magnetization 44.3630713 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.367470 electrons x Angstroem Tr[quadrupol] -14404.379071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.163971 eV added-field ion interaction -78.220020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49211E+01 rms(broyden)= 0.49206E+01 rms(prec ) = 0.69582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 1.8685 0.6762 0.3708 0.3708 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.26819131 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399824.64729741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40308161 PAW double counting = 61343.35492603 -59716.84098196 entropy T*S EENTRO = -0.01018187 eigenvalues EBANDS = -2234.76558869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.61494132 eV energy without entropy = -402.60475946 energy(sigma->0) = -402.61154737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) : 0.1750947E+02 (-0.2371491E+01) number of electron 674.0000015 magnetization 56.9330904 augmentation part 199.5518510 magnetization 41.1997202 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.954153 electrons x Angstroem Tr[quadrupol] -14418.154908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026634 eV added-field ion interaction -40.065213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42732E+01 rms(broyden)= 0.42730E+01 rms(prec ) = 0.53714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 2.1544 0.7281 0.4008 0.4008 0.1288 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.56033522 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -400104.00567948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.41510416 PAW double counting = 61824.70657101 -60199.37684702 entropy T*S EENTRO = -0.00511713 eigenvalues EBANDS = -1978.02274771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.10547128 eV energy without entropy = -385.10035415 energy(sigma->0) = -385.10376557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.1136156E+02 (-0.7801656E+00) number of electron 674.0000015 magnetization 55.9575380 augmentation part 200.5292054 magnetization 39.9814393 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.046146 electrons x Angstroem Tr[quadrupol] -14408.973968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.937682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26071E+01 rms(broyden)= 0.26062E+01 rms(prec ) = 0.32342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 2.0878 0.6199 0.6199 0.3733 0.3733 0.1279 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.71443722 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399885.96794943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03013114 PAW double counting = 62588.71904894 -60972.67820649 entropy T*S EENTRO = -0.00534065 eigenvalues EBANDS = -2211.17894605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.74391564 eV energy without entropy = -373.73857499 energy(sigma->0) = -373.74213543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.5275732E+00 (-0.3190330E+00) number of electron 674.0000015 magnetization 55.3119948 augmentation part 200.8576873 magnetization 39.3613657 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.273980 electrons x Angstroem Tr[quadrupol] -14403.862251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002196 eV added-field ion interaction 9.869630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21876E+01 rms(broyden)= 0.21875E+01 rms(prec ) = 0.27286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5912 2.0845 0.5421 0.5421 0.4281 0.4281 0.3611 0.1281 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.51961582 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399764.09024185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99887491 PAW double counting = 62375.60798042 -60758.19165076 entropy T*S EENTRO = -0.00355626 eigenvalues EBANDS = -2345.73542080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27148886 eV energy without entropy = -374.26793260 energy(sigma->0) = -374.27030344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10105 total energy-change (2. order) : 0.3773981E+00 (-0.1211538E+00) number of electron 674.0000015 magnetization 53.8785073 augmentation part 200.8998832 magnetization 37.8042742 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.360841 electrons x Angstroem Tr[quadrupol] -14400.886809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003809 eV added-field ion interaction 15.151854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14106E+01 rms(broyden)= 0.14106E+01 rms(prec ) = 0.16283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 2.1189 0.7892 0.7892 0.5813 0.3965 0.3965 0.1281 0.2366 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80022628 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399700.98736266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31507696 PAW double counting = 62337.29736684 -60719.56449823 entropy T*S EENTRO = -0.01015260 eigenvalues EBANDS = -2412.36765702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.89409077 eV energy without entropy = -373.88393816 energy(sigma->0) = -373.89070657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10474 total energy-change (2. order) :-0.4418162E+01 (-0.1411376E+00) number of electron 674.0000015 magnetization 51.6773552 augmentation part 201.0420637 magnetization 35.7454224 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.494297 electrons x Angstroem Tr[quadrupol] -14395.644315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007148 eV added-field ion interaction 31.079199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12591E+01 rms(broyden)= 0.12590E+01 rms(prec ) = 0.14039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 2.0786 0.9750 0.9750 0.5072 0.5072 0.3663 0.3663 0.1281 0.2360 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.72423268 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399594.86261477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76557147 PAW double counting = 62393.29528844 -60776.26140101 entropy T*S EENTRO = -0.00379437 eigenvalues EBANDS = -2534.59244442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31225230 eV energy without entropy = -378.30845793 energy(sigma->0) = -378.31098751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.5807329E+01 (-0.1423814E+00) number of electron 674.0000015 magnetization 49.2839607 augmentation part 200.9544205 magnetization 34.0813503 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.720870 electrons x Angstroem Tr[quadrupol] -14392.346040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015202 eV added-field ion interaction 30.269572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14345E+01 rms(broyden)= 0.14344E+01 rms(prec ) = 0.17594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6415 1.7141 1.1537 1.1537 0.7083 0.7083 0.3753 0.3753 0.1281 0.3015 0.2428 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.90655118 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399549.25766798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61804144 PAW double counting = 62356.04423426 -60737.71354554 entropy T*S EENTRO = -0.02295751 eigenvalues EBANDS = -2583.31714636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11958082 eV energy without entropy = -384.09662332 energy(sigma->0) = -384.11192832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) :-0.3698381E+01 (-0.1570257E+00) number of electron 674.0000015 magnetization 47.3525026 augmentation part 200.5833326 magnetization 32.3254541 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.788848 electrons x Angstroem Tr[quadrupol] -14392.681666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018205 eV added-field ion interaction 26.063149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98866E+00 rms(broyden)= 0.98864E+00 rms(prec ) = 0.11426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 1.7919 1.7919 0.8578 0.7005 0.7005 0.5315 0.3620 0.3620 0.1281 0.2476 0.2252 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.69712661 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399575.85703625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27933465 PAW double counting = 62224.72696931 -60603.46632594 entropy T*S EENTRO = -0.00242537 eigenvalues EBANDS = -2556.81851459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81796192 eV energy without entropy = -387.81553655 energy(sigma->0) = -387.81715346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.3057817E+01 (-0.6716168E-01) number of electron 674.0000015 magnetization 44.5084115 augmentation part 200.4508477 magnetization 29.9663047 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.863456 electrons x Angstroem Tr[quadrupol] -14392.646881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021811 eV added-field ion interaction 25.951928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68182E+00 rms(broyden)= 0.68180E+00 rms(prec ) = 0.74263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 1.9427 1.9427 0.9482 0.6780 0.6780 0.7204 0.3801 0.3801 0.3560 0.1281 0.2410 0.2336 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.58229899 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399582.76063783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.97893239 PAW double counting = 62211.36028670 -60589.39850153 entropy T*S EENTRO = -0.00786194 eigenvalues EBANDS = -2551.25320499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.87577855 eV energy without entropy = -390.86791661 energy(sigma->0) = -390.87315791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.3825041E+01 (-0.8006888E-01) number of electron 674.0000015 magnetization 41.3437457 augmentation part 200.4902201 magnetization 27.7238203 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.977562 electrons x Angstroem Tr[quadrupol] -14391.184720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027957 eV added-field ion interaction 29.381488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70954E+00 rms(broyden)= 0.70953E+00 rms(prec ) = 0.80152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 2.1160 2.1160 0.8964 0.8964 0.7419 0.7419 0.5346 0.3766 0.3766 0.1281 0.3263 0.2424 0.2311 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.00571309 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399553.31063211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.35319569 PAW double counting = 62265.14946633 -60643.95020726 entropy T*S EENTRO = -0.01191725 eigenvalues EBANDS = -2584.55934784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.70081968 eV energy without entropy = -394.68890243 energy(sigma->0) = -394.69684727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.2910486E+01 (-0.8574144E-01) number of electron 674.0000015 magnetization 37.8519081 augmentation part 200.5202167 magnetization 25.3293133 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.060137 electrons x Angstroem Tr[quadrupol] -14391.115578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032879 eV added-field ion interaction 50.841583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72511E+00 rms(broyden)= 0.72510E+00 rms(prec ) = 0.83006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.3195 2.3195 1.0928 1.0928 0.7073 0.7073 0.5542 0.3717 0.3717 0.4232 0.1281 0.3108 0.2391 0.2291 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.46088601 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399536.61573228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.43650200 PAW double counting = 62260.37040675 -60639.46532606 entropy T*S EENTRO = -0.01274426 eigenvalues EBANDS = -2623.40820783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61130600 eV energy without entropy = -397.59856174 energy(sigma->0) = -397.60705791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11790 total energy-change (2. order) :-0.3049247E+01 (-0.1023338E+00) number of electron 674.0000015 magnetization 34.5221272 augmentation part 200.4351539 magnetization 23.2666950 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.022237 electrons x Angstroem Tr[quadrupol] -14391.724281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030570 eV added-field ion interaction 52.073949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67930E+00 rms(broyden)= 0.67929E+00 rms(prec ) = 0.76989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 2.9987 2.2716 1.2496 1.2496 0.6833 0.6833 0.5704 0.5704 0.3724 0.3724 0.1281 0.3450 0.1913 0.2406 0.2406 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.69556076 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399545.93932054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.34384996 PAW double counting = 62202.45303753 -60581.20283603 entropy T*S EENTRO = -0.01165637 eigenvalues EBANDS = -2616.62209848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.66055349 eV energy without entropy = -400.64889712 energy(sigma->0) = -400.65666803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.2960177E+01 (-0.8799880E-01) number of electron 674.0000015 magnetization 28.7554269 augmentation part 200.2908762 magnetization 18.7503348 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.928753 electrons x Angstroem Tr[quadrupol] -14392.444564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025235 eV added-field ion interaction 44.540738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62308E+00 rms(broyden)= 0.62307E+00 rms(prec ) = 0.71134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 4.4580 2.2291 1.3588 1.3588 0.6866 0.6866 0.6644 0.6644 0.3740 0.3740 0.4003 0.1281 0.2936 0.2433 0.2288 0.1909 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.16768538 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399563.39418277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.17841918 PAW double counting = 62133.32689197 -60511.59081565 entropy T*S EENTRO = -0.01692769 eigenvalues EBANDS = -2592.91471081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.62073072 eV energy without entropy = -403.60380303 energy(sigma->0) = -403.61508815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12930 total energy-change (2. order) :-0.4647428E+01 (-0.1941337E+00) number of electron 674.0000015 magnetization 25.5264359 augmentation part 200.0977553 magnetization 17.8447708 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.700271 electrons x Angstroem Tr[quadrupol] -14394.020144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014346 eV added-field ion interaction 31.493952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69567E+00 rms(broyden)= 0.69565E+00 rms(prec ) = 0.84700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 4.9870 2.2761 1.3858 1.3858 0.6899 0.6899 0.6683 0.6683 0.3736 0.3736 0.4349 0.1281 0.2865 0.2865 0.2318 0.2318 0.1912 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.13178778 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399594.93905124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.71186394 PAW double counting = 62018.43311425 -60396.10473272 entropy T*S EENTRO = -0.02658404 eigenvalues EBANDS = -2550.09746648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26815884 eV energy without entropy = -408.24157481 energy(sigma->0) = -408.25929750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.1563442E+01 (-0.5744321E-01) number of electron 674.0000015 magnetization 24.6497088 augmentation part 200.0079408 magnetization 18.4771982 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.612746 electrons x Angstroem Tr[quadrupol] -14396.580515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010984 eV added-field ion interaction 51.324133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66326E+00 rms(broyden)= 0.66326E+00 rms(prec ) = 0.80114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 4.9581 2.2670 1.3825 1.3825 0.6898 0.6898 0.6712 0.6712 0.4365 0.3736 0.3736 0.1281 0.2899 0.2899 0.2327 0.2327 0.1909 0.1909 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.96533140 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399618.72905715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49534334 PAW double counting = 61952.54125450 -60330.00347960 entropy T*S EENTRO = -0.02184201 eigenvalues EBANDS = -2546.70206069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83160053 eV energy without entropy = -409.80975853 energy(sigma->0) = -409.82431986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10537 total energy-change (2. order) :-0.3862210E+00 (-0.5949661E-02) number of electron 674.0000015 magnetization 24.9738949 augmentation part 199.9897770 magnetization 19.2150127 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.598854 electrons x Angstroem Tr[quadrupol] -14397.619815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010492 eV added-field ion interaction 60.881063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62916E+00 rms(broyden)= 0.62916E+00 rms(prec ) = 0.74962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 4.9342 2.2547 1.3774 1.3774 0.6110 0.6946 0.6946 0.6786 0.6786 0.4673 0.3733 0.3733 0.1281 0.3169 0.3169 0.2346 0.2346 0.2258 0.1914 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.52275302 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399626.63001316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14583373 PAW double counting = 61932.86353157 -60310.28171659 entropy T*S EENTRO = -0.02155830 eigenvalues EBANDS = -2548.43956144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21782149 eV energy without entropy = -410.19626320 energy(sigma->0) = -410.21063539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) : 0.7435642E-01 (-0.9243335E-03) number of electron 674.0000015 magnetization 25.7725718 augmentation part 199.9935581 magnetization 19.8413447 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.636497 electrons x Angstroem Tr[quadrupol] -14397.742167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011852 eV added-field ion interaction 70.405080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60673E+00 rms(broyden)= 0.60673E+00 rms(prec ) = 0.71479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8206 4.8762 2.2412 1.2505 1.3674 1.3674 0.6990 0.6990 0.6947 0.6947 0.4771 0.3733 0.3733 0.1281 0.3315 0.3315 0.2431 0.2431 0.2309 0.2309 0.1912 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.04540964 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399624.27113112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18267154 PAW double counting = 61939.90818794 -60317.33221043 entropy T*S EENTRO = -0.02319018 eigenvalues EBANDS = -2560.27611214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14346507 eV energy without entropy = -410.12027489 energy(sigma->0) = -410.13573501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) : 0.2040640E+00 (-0.1473001E-02) number of electron 674.0000015 magnetization 27.9693057 augmentation part 200.0068215 magnetization 21.5980871 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.688655 electrons x Angstroem Tr[quadrupol] -14397.699651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013874 eV added-field ion interaction 80.283801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58924E+00 rms(broyden)= 0.58924E+00 rms(prec ) = 0.69117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 4.8498 2.5223 2.2330 1.3552 1.3552 0.7104 0.7104 0.7238 0.7238 0.5309 0.5309 0.3733 0.3733 0.4015 0.1281 0.2913 0.2714 0.2335 0.2335 0.1915 0.1965 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.92210906 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399617.67639397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34856026 PAW double counting = 61954.62425693 -60332.05606503 entropy T*S EENTRO = -0.02460168 eigenvalues EBANDS = -2576.70017632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93940108 eV energy without entropy = -409.91479941 energy(sigma->0) = -409.93120052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12929 total energy-change (2. order) : 0.1994460E+00 (-0.7207149E-02) number of electron 674.0000015 magnetization 32.4893307 augmentation part 200.0417619 magnetization 25.0237018 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.685023 electrons x Angstroem Tr[quadrupol] -14395.181201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013728 eV added-field ion interaction 55.334273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72805E+00 rms(broyden)= 0.72804E+00 rms(prec ) = 0.90920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 5.5004 5.2020 2.3157 1.3978 1.3978 0.8803 0.8803 0.7035 0.7035 0.6267 0.6267 0.3734 0.3734 0.4492 0.1281 0.3182 0.3182 0.2446 0.2446 0.2293 0.1914 0.1866 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.97272713 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399596.70955460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76412927 PAW double counting = 61976.75223775 -60354.19404046 entropy T*S EENTRO = -0.02369218 eigenvalues EBANDS = -2572.92467162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73995505 eV energy without entropy = -409.71626287 energy(sigma->0) = -409.73205766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14704 total energy-change (2. order) : 0.7512707E+00 (-0.1707020E-01) number of electron 674.0000015 magnetization 33.8406649 augmentation part 200.0520318 magnetization 24.2753694 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.773778 electrons x Angstroem Tr[quadrupol] -14392.821493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017516 eV added-field ion interaction 48.651773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75901E+00 rms(broyden)= 0.75900E+00 rms(prec ) = 0.94630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 6.4886 5.1369 2.3328 1.3979 1.3979 0.8875 0.8875 0.6998 0.6998 0.6380 0.6380 0.4506 0.3733 0.3733 0.3187 0.3187 0.1281 0.2446 0.2446 0.2290 0.1914 0.1859 0.1734 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.28643948 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399571.25393746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.93672134 PAW double counting = 61996.54831868 -60373.85958033 entropy T*S EENTRO = -0.01188295 eigenvalues EBANDS = -2592.25767281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98868438 eV energy without entropy = -408.97680143 energy(sigma->0) = -408.98472340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) : 0.1202172E+00 (-0.1340326E-02) number of electron 674.0000015 magnetization 21.9849152 augmentation part 200.0492440 magnetization 12.0342383 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.798820 electrons x Angstroem Tr[quadrupol] -14392.112712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018668 eV added-field ion interaction 43.076220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77294E+00 rms(broyden)= 0.77294E+00 rms(prec ) = 0.95215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 7.3455 2.0882 2.0882 2.2660 1.4775 1.4775 0.9123 0.9123 0.7009 0.7009 0.6797 0.5311 0.5311 0.3733 0.3733 0.1281 0.3587 0.3090 0.3090 0.2440 0.2440 0.2296 0.1913 0.1867 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.70973378 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399564.45797255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13919599 PAW double counting = 62008.32919423 -60385.59633548 entropy T*S EENTRO = -0.00872887 eigenvalues EBANDS = -2593.60646395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86846719 eV energy without entropy = -408.85973831 energy(sigma->0) = -408.86555756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16980 total energy-change (2. order) :-0.3079100E+01 (-0.1328094E+00) number of electron 674.0000015 magnetization 15.2494755 augmentation part 199.9549249 magnetization 10.3232525 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.255379 electrons x Angstroem Tr[quadrupol] -14397.277213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction 6.151737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91836E+00 rms(broyden)= 0.91834E+00 rms(prec ) = 0.11371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0881 9.2397 2.6520 2.6520 2.2910 1.5171 1.5171 0.9284 0.9284 0.6992 0.6992 0.6046 0.6046 0.5093 0.3732 0.3732 0.3933 0.3704 0.1281 0.3092 0.2514 0.2384 0.2322 0.2259 0.1913 0.1865 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80201073 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399652.87929729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11921776 PAW double counting = 61871.94748123 -60249.29576259 entropy T*S EENTRO = -0.00871064 eigenvalues EBANDS = -2468.25541560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94756673 eV energy without entropy = -411.93885610 energy(sigma->0) = -411.94466319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16089 total energy-change (2. order) :-0.4628784E+00 (-0.3530870E-01) number of electron 674.0000015 magnetization 5.6129129 augmentation part 199.8535763 magnetization 3.1219898 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.076421 electrons x Angstroem Tr[quadrupol] -14401.752679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 5.033057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66244E+00 rms(broyden)= 0.66242E+00 rms(prec ) = 0.73999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 12.1299 2.9029 2.9029 2.2798 1.5401 1.5401 0.9158 0.9158 0.6986 0.6986 0.6611 0.6611 0.3733 0.3733 0.4401 0.4401 0.3886 0.1281 0.3005 0.2884 0.2421 0.2421 0.2293 0.1914 0.1867 0.1750 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68506846 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399716.88331719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45365864 PAW double counting = 61796.70968044 -60173.78763502 entropy T*S EENTRO = 0.00458215 eigenvalues EBANDS = -2403.21539227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41044512 eV energy without entropy = -412.41502727 energy(sigma->0) = -412.41197250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16301 total energy-change (2. order) :-0.2617364E+01 (-0.4796153E-01) number of electron 674.0000015 magnetization 3.3318887 augmentation part 199.8104215 magnetization 2.4049037 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.325516 electrons x Angstroem Tr[quadrupol] -14406.876397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003100 eV added-field ion interaction -13.668514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40781E+00 rms(broyden)= 0.40779E+00 rms(prec ) = 0.43882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 13.2471 2.8327 2.8327 2.2147 1.5538 1.5538 0.8474 0.8474 0.6973 0.6973 0.7202 0.7202 0.4434 0.3734 0.3734 0.4238 0.4238 0.1281 0.3329 0.3130 0.2674 0.2485 0.2422 0.2297 0.1914 0.1868 0.1739 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98056856 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399793.73884879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90802187 PAW double counting = 61714.33793576 -60091.19244716 entropy T*S EENTRO = 0.00732057 eigenvalues EBANDS = -2307.95326919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02780870 eV energy without entropy = -415.03512927 energy(sigma->0) = -415.03024889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13496 total energy-change (2. order) :-0.4453843E+00 (-0.5927280E-02) number of electron 674.0000015 magnetization 4.6978833 augmentation part 199.8247019 magnetization 4.2998910 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.374328 electrons x Angstroem Tr[quadrupol] -14407.849499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004099 eV added-field ion interaction -25.769775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33393E+00 rms(broyden)= 0.33393E+00 rms(prec ) = 0.34514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 13.6460 2.8259 2.8259 2.1300 1.6044 1.6044 0.8994 0.8994 0.7013 0.7013 0.7580 0.7580 0.5797 0.5290 0.5290 0.3733 0.3733 0.4026 0.1281 0.3421 0.3116 0.2694 0.2430 0.2430 0.2295 0.1913 0.1866 0.1752 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.87830754 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399809.36144723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44425481 PAW double counting = 61727.25714478 -60104.41236584 entropy T*S EENTRO = 0.00506772 eigenvalues EBANDS = -2279.90706442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47319297 eV energy without entropy = -415.47826069 energy(sigma->0) = -415.47488221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) :-0.2459506E+00 (-0.4764826E-02) number of electron 674.0000015 magnetization 3.8618357 augmentation part 199.8578631 magnetization 3.2530030 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.313034 electrons x Angstroem Tr[quadrupol] -14407.393340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002867 eV added-field ion interaction -26.220008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27905E+00 rms(broyden)= 0.27904E+00 rms(prec ) = 0.29636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 16.0527 2.9432 2.9432 1.8598 1.8283 1.8283 1.0169 1.0169 0.9424 0.9424 0.6995 0.6995 0.5216 0.5216 0.5235 0.5235 0.3733 0.3733 0.3719 0.1281 0.3044 0.3044 0.2295 0.2506 0.2427 0.2427 0.1913 0.1866 0.1752 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.42930712 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399798.48227952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13534718 PAW double counting = 61781.25103715 -60158.92240868 entropy T*S EENTRO = 0.00616705 eigenvalues EBANDS = -2289.75922352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71914356 eV energy without entropy = -415.72531061 energy(sigma->0) = -415.72119924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14028 total energy-change (2. order) :-0.4486562E+00 (-0.8591004E-02) number of electron 674.0000015 magnetization 2.0379087 augmentation part 199.9186176 magnetization 1.6043455 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.463297 electrons x Angstroem Tr[quadrupol] -14408.826934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006279 eV added-field ion interaction -24.983212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21628E+00 rms(broyden)= 0.21628E+00 rms(prec ) = 0.23697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 18.3661 2.8663 2.8663 2.0945 2.0945 1.5168 1.0915 1.0915 1.0207 1.0207 0.6986 0.6986 0.5909 0.5909 0.5067 0.5067 0.3733 0.3733 0.4389 0.3549 0.1281 0.3070 0.2921 0.2295 0.2500 0.2416 0.2416 0.1913 0.1866 0.1752 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66269038 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399798.68202169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47746465 PAW double counting = 61827.46335795 -60205.95294248 entropy T*S EENTRO = 0.00500247 eigenvalues EBANDS = -2289.76426069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16779975 eV energy without entropy = -416.17280222 energy(sigma->0) = -416.16946724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12592 total energy-change (2. order) :-0.2638909E+00 (-0.3880858E-02) number of electron 674.0000015 magnetization 1.4131396 augmentation part 199.9760239 magnetization 1.3190117 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.493029 electrons x Angstroem Tr[quadrupol] -14409.123140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007111 eV added-field ion interaction -35.412508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20725E+00 rms(broyden)= 0.20725E+00 rms(prec ) = 0.24251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 19.8365 2.7958 2.7958 2.2642 2.2642 1.3962 1.2143 1.2143 1.0381 1.0381 0.6986 0.6986 0.6185 0.6185 0.5946 0.4844 0.4844 0.3732 0.3732 0.3832 0.1281 0.3099 0.3099 0.2837 0.2466 0.2294 0.2393 0.2393 0.1913 0.1866 0.1752 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.23256283 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399796.99220482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04522640 PAW double counting = 61826.47389830 -60205.31806194 entropy T*S EENTRO = 0.00389405 eigenvalues EBANDS = -2280.49991519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43169070 eV energy without entropy = -416.43558475 energy(sigma->0) = -416.43298872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.1555021E+00 (-0.1857061E-02) number of electron 674.0000015 magnetization 1.4720817 augmentation part 200.0179123 magnetization 1.4829365 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.474613 electrons x Angstroem Tr[quadrupol] -14408.790574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006590 eV added-field ion interaction -36.921863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18736E+00 rms(broyden)= 0.18736E+00 rms(prec ) = 0.22598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 20.5968 2.7687 2.7687 2.3362 2.3362 1.4353 1.3174 1.3174 0.9995 0.9995 0.6991 0.6991 0.6922 0.6922 0.6072 0.4945 0.4945 0.3733 0.3733 0.4132 0.1281 0.3477 0.3052 0.3052 0.2522 0.2293 0.2419 0.2419 0.2377 0.1913 0.1866 0.1752 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.72372878 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399782.26658655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75319336 PAW double counting = 61830.47671637 -60209.53976962 entropy T*S EENTRO = 0.00418105 eigenvalues EBANDS = -2293.36156586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58719280 eV energy without entropy = -416.59137386 energy(sigma->0) = -416.58858649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) :-0.1133834E+00 (-0.1041211E-02) number of electron 674.0000015 magnetization 1.6367949 augmentation part 200.0438107 magnetization 1.6364411 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.435006 electrons x Angstroem Tr[quadrupol] -14408.215715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005536 eV added-field ion interaction -35.138583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17765E+00 rms(broyden)= 0.17765E+00 rms(prec ) = 0.21875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 20.9486 2.7562 2.7562 2.3670 2.3670 1.5231 1.3600 1.3600 0.9799 0.9799 0.6999 0.6999 0.7719 0.7719 0.5677 0.5180 0.5180 0.3733 0.3733 0.4502 0.3695 0.1281 0.3138 0.3138 0.2735 0.2495 0.2294 0.2406 0.2406 0.1913 0.1866 0.1752 0.1702 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.50806285 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399764.65557251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56294017 PAW double counting = 61837.57897121 -60216.73198561 entropy T*S EENTRO = 0.00251576 eigenvalues EBANDS = -2312.58841777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70057623 eV energy without entropy = -416.70309199 energy(sigma->0) = -416.70141482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.4485559E-01 (-0.7598078E-03) number of electron 674.0000015 magnetization 1.9122560 augmentation part 200.0619543 magnetization 1.8652717 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.395145 electrons x Angstroem Tr[quadrupol] -14407.580127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004568 eV added-field ion interaction -31.918729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14999E+00 rms(broyden)= 0.14999E+00 rms(prec ) = 0.18516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 21.1712 2.7493 2.7493 2.4023 2.4023 1.7583 1.3719 1.3719 0.9728 0.9728 0.9177 0.9177 0.6995 0.6995 0.5466 0.5466 0.5109 0.5109 0.3733 0.3733 0.4066 0.3525 0.1281 0.3016 0.3016 0.2591 0.2468 0.2294 0.2399 0.2391 0.1913 0.1866 0.1752 0.1707 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.72888536 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399746.22894934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45136278 PAW double counting = 61842.24382464 -60221.42727189 entropy T*S EENTRO = 0.00350953 eigenvalues EBANDS = -2334.13970257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74543182 eV energy without entropy = -416.74894135 energy(sigma->0) = -416.74660167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11666 total energy-change (2. order) :-0.1178434E+00 (-0.1251705E-02) number of electron 674.0000015 magnetization 2.1074459 augmentation part 200.0882479 magnetization 1.9695564 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.326753 electrons x Angstroem Tr[quadrupol] -14406.489399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003123 eV added-field ion interaction -25.419294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11058E+00 rms(broyden)= 0.11058E+00 rms(prec ) = 0.12986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 21.1725 2.7419 2.7419 2.4192 2.4192 2.0228 1.3621 1.3621 0.9793 0.9793 0.9885 0.9885 0.6989 0.6989 0.5792 0.5792 0.4827 0.4827 0.3733 0.3733 0.4307 0.3834 0.1281 0.3148 0.3148 0.2982 0.2294 0.2463 0.2463 0.2398 0.2398 0.1913 0.1866 0.1752 0.1703 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.22976484 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399715.21291913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23331779 PAW double counting = 61846.02571349 -60225.21355886 entropy T*S EENTRO = 0.00247679 eigenvalues EBANDS = -2371.55097982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86327524 eV energy without entropy = -416.86575203 energy(sigma->0) = -416.86410083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.1537361E+00 (-0.8836433E-03) number of electron 674.0000015 magnetization 2.0748205 augmentation part 200.1076174 magnetization 1.8551479 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.253153 electrons x Angstroem Tr[quadrupol] -14405.431656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001875 eV added-field ion interaction -18.938390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86830E-01 rms(broyden)= 0.86828E-01 rms(prec ) = 0.97187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 21.3278 2.7137 2.7137 2.5401 2.5401 2.1805 1.3896 1.3896 1.1055 1.1055 0.9682 0.9682 0.6987 0.6987 0.6546 0.6546 0.5447 0.5088 0.5088 0.3733 0.3733 0.4312 0.3601 0.1281 0.3141 0.3141 0.2870 0.2294 0.2472 0.2472 0.2394 0.2394 0.1913 0.1866 0.1752 0.1703 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.71191667 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399685.82752746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98937170 PAW double counting = 61847.07590713 -60226.23910728 entropy T*S EENTRO = 0.00269205 eigenvalues EBANDS = -2407.35317381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01701133 eV energy without entropy = -417.01970338 energy(sigma->0) = -417.01790868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.1353296E+00 (-0.6535797E-03) number of electron 674.0000015 magnetization 1.7817061 augmentation part 200.1316736 magnetization 1.5267146 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.178730 electrons x Angstroem Tr[quadrupol] -14404.430220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000935 eV added-field ion interaction -12.837519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73008E-01 rms(broyden)= 0.73006E-01 rms(prec ) = 0.80522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 21.5762 2.8862 2.8862 2.6964 2.6964 2.2592 1.4570 1.4570 1.1700 1.1700 0.9758 0.9758 0.6991 0.6991 0.7350 0.7350 0.5116 0.5116 0.5248 0.5248 0.3733 0.3733 0.3960 0.1281 0.3476 0.3057 0.3057 0.2785 0.2294 0.2473 0.2414 0.2414 0.2383 0.1913 0.1866 0.1752 0.1703 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81372882 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399658.34732482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76359057 PAW double counting = 61851.71854017 -60230.91548834 entropy T*S EENTRO = 0.00265155 eigenvalues EBANDS = -2440.81094858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15234097 eV energy without entropy = -417.15499252 energy(sigma->0) = -417.15322482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.1039882E+00 (-0.7620515E-03) number of electron 674.0000015 magnetization 1.3772737 augmentation part 200.1559966 magnetization 1.1315950 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.089336 electrons x Angstroem Tr[quadrupol] -14403.206698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -5.350504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55977E-01 rms(broyden)= 0.55975E-01 rms(prec ) = 0.60674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 21.7972 3.1684 3.1684 2.7052 2.7052 2.2381 1.5442 1.5442 1.1591 1.1591 0.9892 0.9892 0.6991 0.6991 0.8048 0.8048 0.5908 0.5908 0.5014 0.5014 0.3733 0.3733 0.4230 0.1281 0.3570 0.3316 0.3033 0.3033 0.2724 0.2494 0.2294 0.2408 0.2408 0.2379 0.1913 0.1866 0.1752 0.1703 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30144408 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399626.12991740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56070770 PAW double counting = 61858.11123132 -60237.34704917 entropy T*S EENTRO = 0.00238268 eigenvalues EBANDS = -2480.37803806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25632918 eV energy without entropy = -417.25871186 energy(sigma->0) = -417.25712340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.4645818E-01 (-0.6393775E-03) number of electron 674.0000015 magnetization 1.0703565 augmentation part 200.1734318 magnetization 0.8709005 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.013838 electrons x Angstroem Tr[quadrupol] -14402.020767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.663621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55606E-01 rms(broyden)= 0.55604E-01 rms(prec ) = 0.58825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 21.9059 3.2934 3.2934 2.7136 2.7136 2.3178 1.6372 1.6372 1.1514 1.1514 0.9754 0.9754 0.8647 0.8647 0.6990 0.6990 0.6208 0.6208 0.5031 0.5031 0.3733 0.3733 0.4542 0.3735 0.1281 0.3466 0.3063 0.3063 0.2785 0.2492 0.2294 0.2418 0.2418 0.2368 0.1913 0.1866 0.2144 0.1752 0.1703 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98855483 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399597.48549857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44012169 PAW double counting = 61865.20503162 -60244.48169988 entropy T*S EENTRO = 0.00243641 eigenvalues EBANDS = -2513.59464314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30278736 eV energy without entropy = -417.30522378 energy(sigma->0) = -417.30359950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) : 0.7328683E-02 (-0.4735399E-03) number of electron 674.0000015 magnetization 0.7182055 augmentation part 200.1855723 magnetization 0.5572156 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.047267 electrons x Angstroem Tr[quadrupol] -14400.916087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.420649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47601E-01 rms(broyden)= 0.47599E-01 rms(prec ) = 0.52305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 22.0124 4.8311 2.7211 2.7211 2.5355 2.5355 2.0502 1.5742 1.2487 1.2487 0.9493 0.9493 0.9083 0.9083 0.6991 0.6991 0.7423 0.5801 0.5801 0.5023 0.5023 0.3733 0.3733 0.4073 0.1281 0.3625 0.3419 0.3030 0.3030 0.2746 0.2485 0.2294 0.2412 0.2412 0.2380 0.1913 0.1866 0.1752 0.1667 0.1703 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07276567 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399572.80224028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39248843 PAW double counting = 61872.61699268 -60251.92796198 entropy T*S EENTRO = 0.00197753 eigenvalues EBANDS = -2540.27239040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29545868 eV energy without entropy = -417.29743621 energy(sigma->0) = -417.29611786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.3898313E-01 (-0.6328776E-03) number of electron 674.0000015 magnetization 0.4608072 augmentation part 200.1947967 magnetization 0.3610084 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.098820 electrons x Angstroem Tr[quadrupol] -14399.672523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 2.675278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42971E-01 rms(broyden)= 0.42969E-01 rms(prec ) = 0.51430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 22.1110 5.8242 2.7241 2.7241 2.6270 2.6270 2.2544 1.4258 1.3065 1.3065 0.9546 0.9546 0.8889 0.8889 0.8982 0.6991 0.6991 0.5860 0.5860 0.5027 0.5027 0.3733 0.3733 0.4593 0.4024 0.1281 0.3538 0.3186 0.3114 0.2973 0.2723 0.2482 0.2294 0.2408 0.2408 0.2389 0.1913 0.1866 0.1752 0.1703 0.1667 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32717428 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399546.44634085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30623663 PAW double counting = 61883.83661006 -60263.20542306 entropy T*S EENTRO = 0.00184038 eigenvalues EBANDS = -2567.77744892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33444181 eV energy without entropy = -417.33628219 energy(sigma->0) = -417.33505527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.5207900E-01 (-0.2838654E-03) number of electron 674.0000015 magnetization 0.1751813 augmentation part 200.1962915 magnetization 0.1281161 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.119116 electrons x Angstroem Tr[quadrupol] -14399.137210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction 3.224729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28027E-01 rms(broyden)= 0.28026E-01 rms(prec ) = 0.30703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 22.3439 6.7042 2.7269 2.7269 2.6720 2.6720 2.4231 1.3347 1.3347 1.2394 1.2394 0.9593 0.9593 0.9270 0.9270 0.6991 0.6991 0.6366 0.6045 0.6045 0.5027 0.5027 0.3733 0.3733 0.4197 0.3684 0.1281 0.3429 0.3062 0.3062 0.2893 0.2662 0.2489 0.2294 0.2412 0.2412 0.2376 0.1913 0.1866 0.1752 0.1703 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87649597 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399535.75360608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24003266 PAW double counting = 61889.31091514 -60268.71581289 entropy T*S EENTRO = 0.00188411 eigenvalues EBANDS = -2578.96933939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38652081 eV energy without entropy = -417.38840492 energy(sigma->0) = -417.38714885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.8311496E-01 (-0.2889692E-03) number of electron 674.0000015 magnetization 0.0622957 augmentation part 200.1945001 magnetization 0.0717041 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.122467 electrons x Angstroem Tr[quadrupol] -14398.920627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 3.315471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24636E-01 rms(broyden)= 0.24634E-01 rms(prec ) = 0.27854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 22.4602 7.3489 2.7263 2.7263 2.7454 2.7454 2.3419 1.5286 1.5286 1.2447 1.2447 0.9583 0.9583 0.9088 0.9088 0.6991 0.6991 0.6583 0.6091 0.6091 0.5027 0.5027 0.4945 0.3733 0.3733 0.4021 0.1281 0.3516 0.3428 0.3038 0.3038 0.2778 0.2596 0.2294 0.2476 0.2410 0.2410 0.2384 0.1913 0.1866 0.1752 0.1703 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96721464 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399532.02453696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16142388 PAW double counting = 61888.88577022 -60268.29862407 entropy T*S EENTRO = 0.00186537 eigenvalues EBANDS = -2582.78565851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46963577 eV energy without entropy = -417.47150115 energy(sigma->0) = -417.47025756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.6155659E-01 (-0.2472607E-03) number of electron 674.0000015 magnetization 0.0110261 augmentation part 200.1921133 magnetization 0.0394799 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.123120 electrons x Angstroem Tr[quadrupol] -14398.704504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction 3.333149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21395E-01 rms(broyden)= 0.21394E-01 rms(prec ) = 0.25929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 22.6916 7.1524 2.6066 2.6066 2.5301 2.5301 1.7101 1.4594 1.4594 0.9380 0.9380 0.8979 0.8434 0.8434 0.6260 0.6260 0.5445 0.5445 0.4544 0.4544 0.3994 0.3994 0.3705 0.3570 0.1374 0.3231 0.3011 0.3011 0.1688 0.1676 0.1665 0.1743 0.1867 0.1937 0.2747 0.2342 0.2380 0.2425 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.98488796 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399528.60208808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10658613 PAW double counting = 61887.33151676 -60266.73704123 entropy T*S EENTRO = 0.00176525 eigenvalues EBANDS = -2586.23972882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53119236 eV energy without entropy = -417.53295761 energy(sigma->0) = -417.53178078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.3982165E-01 (-0.2586156E-03) number of electron 674.0000015 magnetization 0.0894942 augmentation part 200.1795034 magnetization 0.1284132 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.096367 electrons x Angstroem Tr[quadrupol] -14398.768885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 2.896403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13862E-01 rms(broyden)= 0.13859E-01 rms(prec ) = 0.14592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 22.5097 8.4554 2.6162 2.6162 2.7129 2.2611 2.2611 1.4183 1.4183 0.9379 0.9379 0.9957 0.8480 0.8480 0.6000 0.6000 0.5234 0.5234 0.5452 0.4710 0.4710 0.4105 0.3678 0.3678 0.3559 0.1449 0.3128 0.3008 0.3008 0.1937 0.1867 0.1740 0.1681 0.1681 0.1665 0.2731 0.2342 0.2386 0.2424 0.2492 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54831279 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399532.56998893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09518367 PAW double counting = 61879.70495892 -60259.03747436 entropy T*S EENTRO = 0.00185579 eigenvalues EBANDS = -2581.93677157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57101401 eV energy without entropy = -417.57286980 energy(sigma->0) = -417.57163261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.2862841E-01 (-0.9797056E-04) number of electron 674.0000015 magnetization 0.0243871 augmentation part 200.1762975 magnetization 0.0366497 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.098617 electrons x Angstroem Tr[quadrupol] -14398.563424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 3.258264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11801E-01 rms(broyden)= 0.11800E-01 rms(prec ) = 0.14493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 22.5536 9.2090 2.5980 2.5980 2.7589 2.3423 2.3423 1.4699 1.4699 0.9392 0.9392 1.0052 0.8073 0.8073 0.6407 0.6407 0.6369 0.5554 0.5554 0.4702 0.4702 0.4162 0.3770 0.3644 0.3567 0.3508 0.1457 0.1937 0.1867 0.1742 0.1683 0.1683 0.1665 0.3035 0.3035 0.3042 0.2722 0.2341 0.2382 0.2434 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91016167 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399529.48579899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07034216 PAW double counting = 61880.28105917 -60259.60265152 entropy T*S EENTRO = 0.00175220 eigenvalues EBANDS = -2585.39741678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59964242 eV energy without entropy = -417.60139462 energy(sigma->0) = -417.60022649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.3066729E-01 (-0.4392151E-04) number of electron 674.0000015 magnetization -0.0741872 augmentation part 200.1746857 magnetization -0.0584071 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.094211 electrons x Angstroem Tr[quadrupol] -14398.495341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 3.393785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11821E-01 rms(broyden)= 0.11820E-01 rms(prec ) = 0.16469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 22.7159 9.6501 2.5916 2.5916 2.7786 2.4205 2.4205 1.5488 1.5488 0.9393 0.9393 0.9691 0.9691 0.7517 0.7517 0.7229 0.6740 0.5422 0.5422 0.5476 0.4616 0.4616 0.4109 0.3716 0.3630 0.3630 0.1457 0.1742 0.1683 0.1683 0.1665 0.1867 0.1937 0.3234 0.3013 0.3013 0.2871 0.2716 0.2339 0.2388 0.2425 0.2453 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.04570703 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399528.69536349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04180237 PAW double counting = 61879.35841645 -60258.67308588 entropy T*S EENTRO = 0.00181264 eigenvalues EBANDS = -2586.33250849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63030971 eV energy without entropy = -417.63212235 energy(sigma->0) = -417.63091392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.2951035E-01 (-0.2452261E-04) number of electron 674.0000015 magnetization -0.1130150 augmentation part 200.1751127 magnetization -0.0808587 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.085017 electrons x Angstroem Tr[quadrupol] -14398.509485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 3.062594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12951E-01 rms(broyden)= 0.12950E-01 rms(prec ) = 0.17795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 22.7237 10.1854 2.5842 2.5842 2.8118 2.5422 2.5422 1.5985 1.5985 1.0731 1.0731 0.9408 0.9408 0.8278 0.8278 0.7148 0.7148 0.5827 0.5237 0.5237 0.4786 0.4786 0.4135 0.3745 0.3745 0.3573 0.3573 0.1458 0.1741 0.1683 0.1683 0.1665 0.1867 0.1937 0.3189 0.3005 0.3005 0.2769 0.2651 0.2342 0.2385 0.2480 0.2424 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.71456493 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399529.24321658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01282236 PAW double counting = 61878.14036192 -60257.45747801 entropy T*S EENTRO = 0.00183168 eigenvalues EBANDS = -2585.45161603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65982006 eV energy without entropy = -417.66165174 energy(sigma->0) = -417.66043062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.3797582E-01 (-0.2539807E-04) number of electron 674.0000015 magnetization -0.1013890 augmentation part 200.1756802 magnetization -0.0640619 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.073908 electrons x Angstroem Tr[quadrupol] -14398.557453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 2.882914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11573E-01 rms(broyden)= 0.11573E-01 rms(prec ) = 0.15489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 19.2649 7.9595 2.5685 2.5685 2.4017 2.4017 2.3907 1.2538 1.2538 0.8747 0.8747 1.0217 1.0217 0.9400 0.7605 0.6004 0.6004 0.5211 0.5211 0.0896 0.4490 0.3996 0.3996 0.3703 0.3366 0.1664 0.1668 0.1717 0.1761 0.1866 0.3107 0.3107 0.2113 0.2904 0.2726 0.2541 0.2403 0.2430 0.2471 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53493619 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399530.37889900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97585545 PAW double counting = 61876.90342358 -60256.22539743 entropy T*S EENTRO = 0.00188703 eigenvalues EBANDS = -2584.13251136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69779587 eV energy without entropy = -417.69968290 energy(sigma->0) = -417.69842488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) :-0.8315382E-02 (-0.9638063E-05) number of electron 674.0000015 magnetization -0.0292197 augmentation part 200.1757075 magnetization 0.0034961 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.068603 electrons x Angstroem Tr[quadrupol] -14398.649321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 2.880662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75163E-02 rms(broyden)= 0.75159E-02 rms(prec ) = 0.81024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 19.1405 8.4462 2.5846 2.5846 2.4767 2.4767 2.3924 1.3024 1.3024 1.0790 1.0790 0.8725 0.8725 0.9444 0.7815 0.6155 0.6155 0.5238 0.5238 0.0801 0.4551 0.4019 0.4019 0.3983 0.3556 0.1865 0.1762 0.1712 0.1664 0.1669 0.3350 0.2104 0.3118 0.2967 0.2967 0.2741 0.2510 0.2411 0.2411 0.2437 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53270597 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399532.20299899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96816988 PAW double counting = 61877.20367648 -60256.53601498 entropy T*S EENTRO = 0.00193312 eigenvalues EBANDS = -2582.29649240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70611126 eV energy without entropy = -417.70804438 energy(sigma->0) = -417.70675563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.1146476E-01 (-0.1260570E-04) number of electron 674.0000015 magnetization -0.0206576 augmentation part 200.1746767 magnetization -0.0067934 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.062399 electrons x Angstroem Tr[quadrupol] -14398.698714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 2.806337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44015E-02 rms(broyden)= 0.44011E-02 rms(prec ) = 0.47414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 19.1594 8.6328 2.6243 2.6243 2.5704 2.5526 2.5526 1.5763 1.3392 1.0685 1.0685 0.8748 0.8748 0.8360 0.7786 0.7786 0.5227 0.5227 0.5819 0.5819 0.0727 0.4451 0.4451 0.3986 0.3611 0.3526 0.1663 0.1670 0.1713 0.1761 0.1864 0.2017 0.3174 0.3015 0.3015 0.2753 0.2680 0.2411 0.2421 0.2421 0.2494 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45840544 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399533.46536515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95963854 PAW double counting = 61877.15251558 -60256.48333692 entropy T*S EENTRO = 0.00184651 eigenvalues EBANDS = -2580.96418967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71757601 eV energy without entropy = -417.71942252 energy(sigma->0) = -417.71819152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9084 total energy-change (2. order) :-0.5505857E-02 (-0.8191763E-05) number of electron 674.0000015 magnetization 0.0007942 augmentation part 200.1745520 magnetization 0.0100304 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.054828 electrons x Angstroem Tr[quadrupol] -14398.767566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 2.629396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28677E-02 rms(broyden)= 0.28673E-02 rms(prec ) = 0.30605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 18.9138 9.7036 2.6153 2.6153 2.6909 2.6239 2.6239 1.8836 1.2778 1.0700 1.0700 0.8775 0.8775 0.9664 0.9664 0.7724 0.6231 0.6231 0.5246 0.5246 0.0751 0.4715 0.4715 0.4168 0.4062 0.3628 0.1663 0.1669 0.1711 0.1761 0.1862 0.1991 0.3298 0.3173 0.3052 0.2988 0.2733 0.2570 0.2415 0.2415 0.2413 0.2491 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28149047 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399534.99719793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95626215 PAW double counting = 61876.90104323 -60256.23316405 entropy T*S EENTRO = 0.00190085 eigenvalues EBANDS = -2579.25632627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72308187 eV energy without entropy = -417.72498272 energy(sigma->0) = -417.72371549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8413 total energy-change (2. order) :-0.2462713E-02 (-0.5332332E-05) number of electron 674.0000015 magnetization 0.0223571 augmentation part 200.1745401 magnetization 0.0254880 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.050936 electrons x Angstroem Tr[quadrupol] -14398.808229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 2.746714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20481E-02 rms(broyden)= 0.20478E-02 rms(prec ) = 0.22906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 18.7599 10.5067 2.5883 2.5883 3.0294 2.6115 2.6115 1.9408 1.4184 1.1400 1.1400 0.8808 0.8808 0.9791 0.9791 0.8721 0.6897 0.6183 0.6183 0.5212 0.5212 0.0762 0.4519 0.4519 0.4099 0.3865 0.3486 0.1762 0.1711 0.1663 0.1669 0.1856 0.1943 0.3262 0.3175 0.2989 0.2989 0.2735 0.2527 0.2415 0.2415 0.2413 0.2476 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39881983 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399535.74070810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95542598 PAW double counting = 61876.84659770 -60256.17720468 entropy T*S EENTRO = 0.00189299 eigenvalues EBANDS = -2578.63327798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72554458 eV energy without entropy = -417.72743758 energy(sigma->0) = -417.72617558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7880 total energy-change (2. order) :-0.1175783E-02 (-0.3893001E-05) number of electron 674.0000015 magnetization -0.0011183 augmentation part 200.1742421 magnetization -0.0040548 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.048694 electrons x Angstroem Tr[quadrupol] -14398.848894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 3.061657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15757E-02 rms(broyden)= 0.15754E-02 rms(prec ) = 0.16744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 13.4338 9.8562 2.9863 2.7715 2.2365 2.2365 1.8928 1.6833 1.4534 1.0732 0.8446 0.8446 0.9144 0.8367 0.8367 0.5216 0.5216 0.5860 0.5448 0.4920 0.0735 0.4185 0.4039 0.3825 0.3501 0.3210 0.1881 0.1777 0.1719 0.1670 0.1660 0.3001 0.2985 0.2198 0.2728 0.2385 0.2385 0.2451 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.71376923 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399536.31678381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95578734 PAW double counting = 61876.91388956 -60256.24237194 entropy T*S EENTRO = 0.00188943 eigenvalues EBANDS = -2578.37580984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72672037 eV energy without entropy = -417.72860979 energy(sigma->0) = -417.72735018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6849 total energy-change (2. order) :-0.5960131E-03 (-0.1265719E-05) number of electron 674.0000015 magnetization -0.0144935 augmentation part 200.1741497 magnetization -0.0134044 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.047187 electrons x Angstroem Tr[quadrupol] -14398.878881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 3.248456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10101E-02 rms(broyden)= 0.10098E-02 rms(prec ) = 0.11747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 13.6162 9.7581 3.6459 2.2742 2.2742 2.5888 2.0031 1.6787 1.4864 1.1391 0.8440 0.8440 0.9145 0.8522 0.8522 0.5185 0.5185 0.6000 0.5727 0.5727 0.0757 0.4070 0.4070 0.3994 0.3612 0.3455 0.1881 0.1779 0.1719 0.1669 0.1660 0.3204 0.2999 0.2955 0.2183 0.2728 0.2383 0.2383 0.2446 0.2498 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90057313 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399536.71876587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95604542 PAW double counting = 61876.90672712 -60256.23498984 entropy T*S EENTRO = 0.00187756 eigenvalues EBANDS = -2578.16169357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72731638 eV energy without entropy = -417.72919394 energy(sigma->0) = -417.72794223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.4453386E-03 (-0.8786686E-06) number of electron 674.0000015 magnetization -0.0018018 augmentation part 200.1742268 magnetization 0.0017257 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.044624 electrons x Angstroem Tr[quadrupol] -14398.855664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.140041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12695E-02 rms(broyden)= 0.12692E-02 rms(prec ) = 0.15186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 13.5042 9.8854 3.9158 2.2658 2.2658 2.4614 2.0583 1.8767 1.6787 1.0810 1.0156 1.0156 0.8379 0.8379 0.7773 0.7582 0.5981 0.5249 0.5249 0.5427 0.0768 0.4598 0.4056 0.4056 0.3806 0.3500 0.1878 0.1777 0.1719 0.1669 0.1660 0.3205 0.2167 0.3005 0.2946 0.2966 0.2727 0.2383 0.2383 0.2445 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79216471 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399537.30286049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95642153 PAW double counting = 61876.75702651 -60256.08554898 entropy T*S EENTRO = 0.00187938 eigenvalues EBANDS = -2576.46975405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72776172 eV energy without entropy = -417.72964110 energy(sigma->0) = -417.72838818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6233 total energy-change (2. order) :-0.2315143E-03 (-0.5773472E-06) number of electron 674.0000015 magnetization 0.0019101 augmentation part 200.1741088 magnetization 0.0027304 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.043895 electrons x Angstroem Tr[quadrupol] -14398.856226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 1.843151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50702E-03 rms(broyden)= 0.50645E-03 rms(prec ) = 0.60834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 13.4836 10.1437 4.1153 2.2526 2.2526 2.3078 2.3078 1.9752 1.6884 1.2316 1.1180 0.8586 0.8586 0.8989 0.8129 0.8129 0.5261 0.5261 0.5867 0.5867 0.0750 0.4860 0.4412 0.4180 0.4021 0.3738 0.3490 0.1877 0.1776 0.1715 0.1669 0.1660 0.2049 0.3200 0.3003 0.2962 0.2823 0.2727 0.2385 0.2385 0.2436 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49527681 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399537.67474978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95726867 PAW double counting = 61876.74329120 -60256.07102143 entropy T*S EENTRO = 0.00188861 eigenvalues EBANDS = -2575.80285698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72799323 eV energy without entropy = -417.72988185 energy(sigma->0) = -417.72862277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4417 total energy-change (2. order) :-0.1312119E-03 (-0.2531255E-06) number of electron 674.0000015 magnetization -0.0016890 augmentation part 200.1740722 magnetization -0.0018294 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.043391 electrons x Angstroem Tr[quadrupol] -14398.865763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.822013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37903E-03 rms(broyden)= 0.37830E-03 rms(prec ) = 0.46967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 13.5866 10.0123 4.2897 2.3095 2.3095 2.2856 2.2856 2.0715 1.6879 1.3104 0.8783 0.8783 1.0344 0.9103 0.9103 0.8229 0.6033 0.6033 0.5316 0.5316 0.5130 0.5130 0.0749 0.4101 0.3927 0.3693 0.3693 0.3489 0.1660 0.1669 0.1716 0.1878 0.1774 0.2063 0.3196 0.3009 0.2962 0.2783 0.2727 0.2384 0.2384 0.2434 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47413960 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399537.91859078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95776492 PAW double counting = 61876.72195335 -60256.04934758 entropy T*S EENTRO = 0.00188274 eigenvalues EBANDS = -2575.53883637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72812444 eV energy without entropy = -417.73000718 energy(sigma->0) = -417.72875202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.7094922E-04 (-0.1153310E-06) number of electron 674.0000015 magnetization 0.0006251 augmentation part 200.1740698 magnetization 0.0011374 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.042829 electrons x Angstroem Tr[quadrupol] -14398.882684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.926173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49149E-03 rms(broyden)= 0.49093E-03 rms(prec ) = 0.67471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 10.9900 7.7886 4.4750 2.2582 2.2582 2.0191 1.5619 1.5619 1.5530 1.2103 1.2103 0.8882 0.7339 0.7339 0.6396 0.6396 0.5748 0.5748 0.5849 0.5849 0.0675 0.4912 0.4060 0.3813 0.1788 0.1733 0.1656 0.1664 0.3548 0.3449 0.2009 0.3125 0.3042 0.2965 0.2766 0.2720 0.2378 0.2496 0.2461 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57830086 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399538.14480953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95807143 PAW double counting = 61876.66742197 -60255.99476424 entropy T*S EENTRO = 0.00188436 eigenvalues EBANDS = -2575.41720991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72819539 eV energy without entropy = -417.73007976 energy(sigma->0) = -417.72882351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3869 total energy-change (2. order) :-0.5845456E-04 (-0.1175081E-06) number of electron 674.0000015 magnetization 0.0014843 augmentation part 200.1740603 magnetization 0.0014912 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.042389 electrons x Angstroem Tr[quadrupol] -14398.898779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.032880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33877E-03 rms(broyden)= 0.33796E-03 rms(prec ) = 0.48307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 10.9910 7.7297 5.0006 2.7761 2.0904 2.0904 1.5702 1.5702 1.6369 1.3625 1.3071 0.9622 0.7351 0.7351 0.7298 0.0599 0.5893 0.5893 0.5883 0.5883 0.5503 0.5503 0.4894 0.4061 0.3809 0.1785 0.1729 0.1656 0.1664 0.3549 0.2009 0.3361 0.3091 0.3050 0.2967 0.2760 0.2718 0.2378 0.2496 0.2460 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68500979 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399538.36576684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95844389 PAW double counting = 61876.69884726 -60256.02654346 entropy T*S EENTRO = 0.00188281 eigenvalues EBANDS = -2575.30303697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72825385 eV energy without entropy = -417.73013666 energy(sigma->0) = -417.72888145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3721 total energy-change (2. order) :-0.3976867E-04 (-0.9204266E-07) number of electron 674.0000015 magnetization 0.0005782 augmentation part 200.1740555 magnetization 0.0003350 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.042025 electrons x Angstroem Tr[quadrupol] -14398.913584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 2.140803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19124E-03 rms(broyden)= 0.18982E-03 rms(prec ) = 0.26034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 11.0753 7.7525 5.1834 2.9033 2.1310 1.9153 1.9153 1.5908 1.5908 1.3314 1.3314 1.0092 0.7293 0.7293 0.7734 0.0691 0.6533 0.6533 0.5915 0.5915 0.5651 0.5651 0.4941 0.4116 0.1785 0.1722 0.1657 0.1663 0.3800 0.2006 0.3558 0.3425 0.3425 0.3072 0.3072 0.2967 0.2765 0.2728 0.2375 0.2497 0.2464 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79293369 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399538.55826219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95875550 PAW double counting = 61876.71296934 -60256.04091234 entropy T*S EENTRO = 0.00188292 eigenvalues EBANDS = -2575.21857022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72829362 eV energy without entropy = -417.73017654 energy(sigma->0) = -417.72892126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2979 total energy-change (2. order) :-0.1471234E-04 (-0.3531574E-07) number of electron 674.0000015 magnetization -0.0011883 augmentation part 200.1740692 magnetization -0.0012742 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.041827 electrons x Angstroem Tr[quadrupol] -14398.924751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.255512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12675E-03 rms(broyden)= 0.12459E-03 rms(prec ) = 0.14432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 11.3574 7.3306 5.3925 2.9348 2.1659 2.1659 1.8955 1.5780 1.5780 1.5208 1.2585 1.1578 0.7475 0.7475 0.8220 0.0687 0.6656 0.6656 0.5965 0.5965 0.6133 0.5302 0.4971 0.4971 0.1779 0.1714 0.1657 0.1664 0.3815 0.3726 0.1977 0.3512 0.3440 0.3106 0.3106 0.2995 0.2720 0.2779 0.2374 0.2491 0.2450 0.2450 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90764240 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399538.66266286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95888344 PAW double counting = 61876.71582054 -60256.04391903 entropy T*S EENTRO = 0.00188571 eigenvalues EBANDS = -2575.22886818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72830833 eV energy without entropy = -417.73019404 energy(sigma->0) = -417.72893690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.7368923E-05 (-0.2187308E-07) number of electron 674.0000015 magnetization -0.0011883 augmentation part 200.1740692 magnetization -0.0012742 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.041721 electrons x Angstroem Tr[quadrupol] -14398.933548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.374272 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02640346 Ewald energy TEWEN = 349662.67227635 -Hartree energ DENC = -399538.71496082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95892116 PAW double counting = 61876.69917097 -60256.02726354 entropy T*S EENTRO = 0.00188386 eigenvalues EBANDS = -2575.29538046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72831570 eV energy without entropy = -417.73019955 energy(sigma->0) = -417.72894365 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9121 2 -73.9112 3 -73.9137 4 -73.9075 5 -73.9048 6 -73.8899 7 -73.9077 8 -73.9045 9 -73.8918 10 -73.9053 11 -73.9078 12 -73.9073 13 -73.8911 14 -73.9048 15 -73.9050 16 -73.8863 17 -74.4284 18 -74.4212 19 -74.4318 20 -74.4186 21 -74.4267 22 -74.4192 23 -74.4228 24 -74.3951 25 -74.4263 26 -74.4301 27 -74.4182 28 -74.4000 29 -74.4407 30 -74.4351 31 -74.3956 32 -74.4360 33 -74.4138 34 -74.4062 35 -74.4259 36 -74.4140 37 -74.4100 38 -74.4162 39 -74.4162 40 -74.4096 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65305 E6 (eV) : -19.8938 E8 (eV) : -17.7592 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385278.75073384534.29337************ -191.00999 307.90834 136.37123 Hartree395458.47313394876.75344************ -72.47116 213.65549 175.56256 E(xc) -2991.01395 -2991.72893 -3010.64110 -0.48680 0.34144 -0.23361 Local ************************798766.52189 237.05905 -515.26249 -321.44124 n-local 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of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.482E+00 -.101E+00 0.286E+04 0.488E+00 0.104E+00 -.286E+04 -.134E-01 0.371E-02 -.107E+01 0.787E-03 0.357E-03 -.650E-03 -.176E+00 -.848E-01 0.286E+04 0.174E+00 0.970E-01 -.286E+04 0.152E-02 -.166E-01 -.107E+01 -.334E-03 0.266E-03 -.328E-03 -.355E+00 -.462E+00 0.287E+04 0.349E+00 0.462E+00 -.286E+04 0.115E-01 0.738E-02 -.107E+01 -.624E-03 0.766E-03 -.363E-03 -.119E+00 -.381E+00 0.287E+04 0.114E+00 0.388E+00 -.286E+04 0.286E-02 -.312E-02 -.113E+01 -.159E-02 0.659E-03 0.664E-03 -.594E+00 -.254E+00 0.286E+04 0.587E+00 0.229E+00 -.286E+04 0.696E-02 0.267E-01 -.108E+01 -.810E-04 -.579E-03 -.423E-03 -.143E+01 -.528E+00 0.286E+04 0.136E+01 0.504E+00 -.286E+04 0.658E-01 0.301E-01 -.111E+01 -.428E-03 -.147E-02 0.448E-03 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-.128E+01 -.767E-04 -.343E-03 0.625E-03 ----------------------------------------------------------------------------------------------- -.130E+02 0.686E+01 0.231E+02 0.398E-12 -.256E-12 -.293E-10 0.130E+02 -.686E+01 -.231E+02 -.801E-03 -.640E-03 0.276E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08767 6.40194 29.04044 -0.006347 0.006380 -0.077662 9.70209 8.80176 29.04034 -0.000908 -0.004152 -0.081000 8.31658 6.40190 29.04071 0.004862 0.007456 -0.077175 6.93034 8.80210 29.03892 -0.003126 0.004276 -0.101950 12.47318 4.00090 29.04037 -0.000041 0.000109 -0.060130 11.08663 1.60026 29.03853 -0.003429 0.004236 -0.093637 9.70202 4.00110 29.03893 -0.000245 -0.003477 -0.097932 2.77220 1.60065 29.04026 -0.003096 0.006206 -0.066057 15.24552 8.80329 29.03916 -0.002445 0.006274 -0.091081 13.85954 6.40258 29.04060 -0.003555 0.001707 -0.059961 12.47394 8.80220 29.03897 0.001357 0.004035 -0.093639 5.54468 6.40239 29.04096 -0.000675 0.004183 -0.063736 8.31737 1.60033 29.03872 0.003729 0.001102 -0.095081 6.93115 4.00110 29.04082 0.000181 0.002003 -0.066241 5.54523 1.60041 29.04052 -0.002085 0.000994 -0.062874 4.15863 4.00132 29.03916 -0.005189 0.001562 -0.071410 12.47351 7.20010 2.27256 0.003558 -0.011626 0.005907 11.08883 4.80171 2.27212 0.009315 -0.005197 0.000510 9.70225 7.20110 2.27538 0.003365 -0.004956 0.030267 2.77552 4.79863 2.27909 0.012130 -0.012509 0.055642 5.54348 0.00013 2.27219 -0.004376 -0.003543 0.002818 4.15743 2.40358 2.27787 -0.003986 0.005157 0.047563 2.77388 0.00051 2.27156 0.007764 0.001223 -0.005111 1.39192 2.40326 2.27551 0.035106 0.014206 0.027211 8.31657 4.80206 2.27189 0.001541 -0.004307 -0.003095 6.93121 7.20128 2.27224 0.001552 -0.003604 0.005691 5.54131 4.79921 2.27712 -0.009300 -0.010744 0.033160 4.15853 7.19685 2.27417 0.000248 -0.031196 0.014137 9.70328 2.39911 2.27210 0.010781 -0.001896 0.003678 8.31723 0.00104 2.27223 0.000735 -0.001979 -0.001177 6.92660 2.40228 2.27362 -0.024556 0.008393 0.008416 0.00090 0.00119 2.27159 0.011429 0.001200 -0.009762 5.53537 3.19865 4.53618 0.010055 -0.001983 0.072261 4.16095 5.58860 4.54257 0.004825 0.010930 0.077830 2.78567 3.20207 4.54946 -0.007862 -0.007348 0.075998 12.47462 5.59698 4.52464 -0.004841 0.000750 0.073775 6.93656 0.79689 4.51822 0.002135 0.002004 0.057961 11.09266 7.99675 4.52210 0.004779 0.005082 0.056412 4.16016 0.79178 4.52207 -0.000243 -0.002314 0.070945 13.86506 7.99734 4.51754 0.002140 0.002953 0.055793 9.70375 5.59319 4.52563 -0.001627 -0.007355 0.057766 8.32240 3.18967 4.51267 -0.005838 0.001159 0.056981 6.93472 5.59978 4.51932 0.005009 -0.000306 0.066456 11.09280 3.19334 4.51796 -0.004793 -0.001933 0.062245 8.31641 7.99645 4.52365 -0.007673 0.002532 0.056130 1.38673 0.79771 4.51723 -0.001549 -0.002216 0.057877 5.54293 8.00001 4.51558 -0.000592 0.000272 0.053304 9.70473 0.79501 4.52850 0.001746 0.001179 0.048863 6.95836 3.98678 6.78351 -0.007016 -0.006993 -0.049939 5.55757 1.56585 6.81202 -0.003237 0.005792 0.008490 4.16166 3.98114 6.87606 -0.010201 0.002361 -0.024038 8.32422 1.58513 6.83220 -0.001860 -0.000739 0.003916 5.56000 6.40764 6.81152 -0.010189 -0.006411 0.011392 15.24966 8.79144 6.82514 0.001525 0.002773 -0.002127 13.85281 6.40419 6.81858 0.005050 -0.005225 0.005100 12.47979 8.78776 6.82208 -0.001947 0.001386 -0.002465 2.76776 1.56714 6.81409 0.004438 0.009159 0.011169 12.45672 3.99088 6.81801 0.006873 -0.001925 0.003546 11.09012 1.58736 6.82466 -0.003486 -0.001302 0.003541 9.70945 3.98828 6.82698 0.001237 0.002842 0.001632 9.70622 8.78256 6.82324 -0.004371 0.000775 -0.004069 8.32428 6.39084 6.83664 -0.001246 -0.000152 0.012743 6.93407 8.78821 6.82153 0.001010 -0.001789 -0.004778 11.08812 6.39089 6.82582 -0.001161 -0.001430 -0.004387 7.21601 3.37666 9.61765 0.148535 0.042309 -0.191839 7.22198 4.90405 9.22359 0.175388 0.019934 -0.247757 5.17086 4.13670 9.38867 -0.047055 -0.013689 -0.152684 3.77723 4.89484 9.32466 -0.077012 0.026579 0.021008 6.73551 4.22105 9.73948 -0.377684 -0.070028 -0.413404 4.20606 4.04132 9.11868 -0.240361 -0.016403 0.025761 8.46821 4.49309 11.73899 0.349802 0.155352 0.243013 6.44419 5.74415 12.50878 0.220493 -0.237736 -0.371818 7.05207 4.50379 12.04170 -0.157489 0.109639 1.161110 ----------------------------------------------------------------------------------- total drift: -0.000359 0.000310 0.000778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3813641571 eV energy without entropy= -455.3832480121 energy(sigma->0) = -455.38199211 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.203 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.215 7.203 7.794 4 0.376 0.215 7.203 7.794 5 0.375 0.215 7.203 7.793 6 0.376 0.214 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.375 0.215 7.203 7.793 9 0.376 0.215 7.205 7.795 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.794 12 0.375 0.215 7.203 7.793 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.366 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.276 7.197 7.839 33 0.366 0.275 7.197 7.838 34 0.366 0.274 7.197 7.836 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.377 0.223 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.167 7.761 52 0.376 0.216 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.209 7.797 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.155 0.616 0.351 2.122 66 1.145 0.628 0.346 2.119 67 1.138 0.735 0.337 2.211 68 1.170 0.624 0.350 2.145 69 0.147 0.645 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.622 0.000 0.777 73 0.523 0.693 0.112 1.328 -------------------------------------------------- tot 29.45 21.52 462.34 513.32 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): 5895.568 User time (sec): 4745.498 System time (sec): 1150.071 Elapsed time (sec): 5900.200 Maximum memory used (kb): 217764. Average memory used (kb): N/A Minor page faults: 133975 Major page faults: 0 Voluntary context switches: 3589