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 2024.10.14 10:00:07 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 5 2.77 7 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 15 2.77 11 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 2.77 6 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 35 2.78 5 2.78 10 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78 24 2.79 58 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 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 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 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 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 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 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.399 0.472 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 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) 0.666699970 0.666711880 0.999824740 0.416711950 0.916698760 0.999824570 0.416715660 0.666708360 0.999829820 0.166711980 0.916702800 0.999810490 0.916686610 0.416687800 0.999813150 0.916670050 0.166665840 0.999799080 0.666705550 0.416703480 0.999808340 0.166696630 0.166683250 0.999814030 0.916681260 0.916764070 0.999809360 0.916682010 0.666753550 0.999818120 0.666710050 0.916709390 0.999806820 0.166700290 0.666739810 0.999826980 0.666771170 0.166675420 0.999803440 0.416749020 0.416695620 0.999825050 0.416756420 0.166679890 0.999817540 0.166713470 0.416707430 0.999798950 0.750053190 0.749967230 0.078065620 0.750051360 0.500065340 0.078060710 0.500056140 0.750008270 0.078102430 0.000216510 0.499908340 0.078155890 0.500009060 0.000015710 0.078060180 0.249922940 0.250170560 0.078138170 0.250084990 0.000026980 0.078053430 0.000171390 0.250133310 0.078105180 0.500030990 0.500082640 0.078058720 0.250089400 0.750015110 0.078060660 0.249952260 0.499936470 0.078133680 0.000140270 0.749824730 0.078090440 0.750128130 0.249936150 0.078058100 0.750072760 0.000064600 0.078062420 0.499874100 0.250090660 0.078082980 0.999999280 0.000065810 0.078056110 0.332632770 0.333113960 0.156079680 0.084238310 0.582029510 0.156287670 0.084489300 0.333497810 0.156548360 0.833664660 0.582920510 0.155665380 0.584132400 0.082963430 0.155448410 0.584050360 0.832816770 0.155591480 0.333976940 0.082420480 0.155578470 0.834078630 0.832909920 0.155422980 0.583928560 0.582551500 0.155711970 0.584561180 0.332176110 0.155246360 0.333834850 0.583248560 0.155472280 0.834218120 0.332577680 0.155437550 0.333709630 0.832794130 0.155642970 0.083515700 0.083062320 0.155419240 0.083320420 0.833203030 0.155351870 0.833904080 0.082771820 0.155812940 0.420007870 0.415187450 0.233477130 0.419738400 0.163020820 0.234493200 0.167959290 0.414655400 0.236866310 0.668235810 0.165071170 0.235195880 0.167757660 0.667442210 0.234451600 0.917611400 0.915602130 0.234963210 0.915873170 0.667052940 0.234724660 0.667980860 0.915240960 0.234862520 0.167993600 0.163144690 0.234573230 0.915618400 0.415650030 0.234716730 0.917603540 0.165329870 0.234943420 0.668052180 0.415357360 0.235024310 0.418094810 0.914691950 0.234903270 0.417985770 0.665622370 0.235327900 0.167733170 0.915295260 0.234842990 0.667262580 0.665610830 0.234991680 0.474826850 0.351998970 0.330999460 0.395886140 0.509925660 0.318149710 0.251468750 0.430982460 0.323281350 0.086065930 0.510232620 0.320873180 0.389622860 0.440404420 0.337368320 0.169491230 0.421515840 0.313830810 0.531737040 0.466139230 0.403764720 0.282556960 0.596394510 0.430916500 0.398529100 0.472093440 0.411146470 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) 0.66669997 0.66671188 0.99982474 0.41671195 0.91669876 0.99982457 0.41671566 0.66670836 0.99982982 0.16671198 0.91670280 0.99981049 0.91668661 0.41668780 0.99981315 0.91667005 0.16666584 0.99979908 0.66670555 0.41670348 0.99980834 0.16669663 0.16668325 0.99981403 0.91668126 0.91676407 0.99980936 0.91668201 0.66675355 0.99981812 0.66671005 0.91670939 0.99980682 0.16670029 0.66673981 0.99982698 0.66677117 0.16667542 0.99980344 0.41674902 0.41669562 0.99982505 0.41675642 0.16667989 0.99981754 0.16671347 0.41670743 0.99979895 0.75005319 0.74996723 0.07806562 0.75005136 0.50006534 0.07806071 0.50005614 0.75000827 0.07810243 0.00021651 0.49990834 0.07815589 0.50000906 0.00001571 0.07806018 0.24992294 0.25017056 0.07813817 0.25008499 0.00002698 0.07805343 0.00017139 0.25013331 0.07810518 0.50003099 0.50008264 0.07805872 0.25008940 0.75001511 0.07806066 0.24995226 0.49993647 0.07813368 0.00014027 0.74982473 0.07809044 0.75012813 0.24993615 0.07805810 0.75007276 0.00006460 0.07806242 0.49987410 0.25009066 0.07808298 0.99999928 0.00006581 0.07805611 0.33263277 0.33311396 0.15607968 0.08423831 0.58202951 0.15628767 0.08448930 0.33349781 0.15654836 0.83366466 0.58292051 0.15566538 0.58413240 0.08296343 0.15544841 0.58405036 0.83281677 0.15559148 0.33397694 0.08242048 0.15557847 0.83407863 0.83290992 0.15542298 0.58392856 0.58255150 0.15571197 0.58456118 0.33217611 0.15524636 0.33383485 0.58324856 0.15547228 0.83421812 0.33257768 0.15543755 0.33370963 0.83279413 0.15564297 0.08351570 0.08306232 0.15541924 0.08332042 0.83320303 0.15535187 0.83390408 0.08277182 0.15581294 0.42000787 0.41518745 0.23347713 0.41973840 0.16302082 0.23449320 0.16795929 0.41465540 0.23686631 0.66823581 0.16507117 0.23519588 0.16775766 0.66744221 0.23445160 0.91761140 0.91560213 0.23496321 0.91587317 0.66705294 0.23472466 0.66798086 0.91524096 0.23486252 0.16799360 0.16314469 0.23457323 0.91561840 0.41565003 0.23471673 0.91760354 0.16532987 0.23494342 0.66805218 0.41535736 0.23502431 0.41809481 0.91469195 0.23490327 0.41798577 0.66562237 0.23532790 0.16773317 0.91529526 0.23484299 0.66726258 0.66561083 0.23499168 0.47482685 0.35199897 0.33099946 0.39588614 0.50992566 0.31814971 0.25146875 0.43098246 0.32328135 0.08606593 0.51023262 0.32087318 0.38962286 0.44040442 0.33736832 0.16949123 0.42151584 0.31383081 0.53173704 0.46613923 0.40376472 0.28255696 0.59639451 0.43091650 0.39852910 0.47209344 0.41114647 position of ions in cartesian coordinates (Angst): 11.08751986 6.40145881 29.04731829 9.70171745 8.80171710 29.04731336 8.31594930 6.40142501 29.04746588 6.93001518 8.80175589 29.04690430 12.47310075 4.00084335 29.04698158 11.08693292 1.60024824 29.04657281 9.70167266 4.00099390 29.04684184 2.77214913 1.60041540 29.04700714 15.24518923 8.80234418 29.04687147 13.85927673 6.40185891 29.04712597 12.47348031 8.80181916 29.04679768 5.54422824 6.40172698 29.04738337 8.31638213 1.60034022 29.04669948 6.93038604 4.00091843 29.04732730 5.54451838 1.60038314 29.04710912 4.15833237 4.00103182 29.04656903 12.47317054 7.20083814 2.26799440 11.08783162 4.80139588 2.26785175 9.70170575 7.20123218 2.26906382 2.77361731 4.79988844 2.27061696 5.54363753 0.00015084 2.26783636 4.15767863 2.40202190 2.27010215 2.77281684 0.00025905 2.26764025 1.38850168 2.40166424 2.26914371 8.31597668 4.80156199 2.26779394 6.93038742 7.20129786 2.26785030 5.54256853 4.80015853 2.26997171 4.15817105 7.19946992 2.26871548 9.70210411 2.39977120 2.26777593 8.31633978 0.00062026 2.26790143 6.92841922 2.40125474 2.26849875 11.08725682 0.00063188 2.26771811 5.53446683 3.19840603 4.53449086 4.16039320 5.58837790 4.54053347 2.78545285 3.20209158 4.54810714 12.47414741 5.59693287 4.52245445 6.93612112 0.79657645 4.51615094 11.09198605 7.99632106 4.52030747 4.15966274 0.79136329 4.51992950 13.86454084 7.99721545 4.51541214 9.70330265 5.59338980 4.52380800 8.32237299 3.18940122 4.51028090 6.93440282 5.60008265 4.51684443 11.09252060 3.19325691 4.51583544 8.31635791 7.99610369 4.52180338 1.38638203 0.79752594 4.51530349 5.54258449 8.00002975 4.51334622 9.70425258 0.79473670 4.52674142 6.95815612 3.98643768 6.78307331 5.55729543 1.56525044 6.81259259 4.16076932 3.98132918 6.88153716 8.32372737 1.58493695 6.83300714 5.55984491 6.40847110 6.81138401 15.24906044 8.79118777 6.82624752 13.85196885 6.40473351 6.81931706 12.47942948 8.78771998 6.82332223 2.76691267 1.56643978 6.81491766 12.45550478 3.99087916 6.81908668 11.08987654 1.58742087 6.82567257 9.70914046 3.98806908 6.82802262 9.70592443 8.78244864 6.82450612 8.32401075 6.39099784 6.83684264 6.93353438 8.78824134 6.82275484 11.08765384 6.39088704 6.82707464 7.21564649 3.37973115 9.61633203 7.21589744 4.89607011 9.24301582 5.17713860 4.13809405 9.39210233 3.78265337 4.89901740 9.32213919 6.76106956 4.22855935 9.80136276 4.21578430 4.04719995 9.11754137 8.47933489 4.47565308 11.73033820 6.43876390 5.72630398 12.51916284 7.03547865 4.53282265 11.94479582 -------------------------------------------------------------------------------------------------------- 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 4767 (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) : 0.4220843E+04 (-0.2538564E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.554707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866300 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400399.26534862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24324569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00102410 eigenvalues EBANDS = 2458.50916095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.84267567 eV energy without entropy = 4220.84165158 energy(sigma->0) = 4220.84233431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325630E+04 (-0.3929100E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.554707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866300 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400399.26534862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24324569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00273670 eigenvalues EBANDS = -1867.11751365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.78775972 eV energy without entropy = -104.78502302 energy(sigma->0) = -104.78684748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3215756E+03 (-0.3010871E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.554707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866300 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400399.26534862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24324569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00938203 eigenvalues EBANDS = -2188.70527594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36340327 eV energy without entropy = -426.37278531 energy(sigma->0) = -426.36653062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8532416E+01 (-0.8386179E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.554707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866300 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400399.26534862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24324569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01653601 eigenvalues EBANDS = -2197.24484575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89581911 eV energy without entropy = -434.91235512 energy(sigma->0) = -434.90133111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.2913497E+00 (-0.2906707E+00) number of electron 674.0000014 magnetization 69.8853532 augmentation part 188.3652977 magnetization 53.5903140 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.554707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10070E+02 rms(broyden)= 0.10070E+02 rms(prec ) = 0.10143E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866300 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400399.26534862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24324569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01632309 eigenvalues EBANDS = -2197.53598254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18716882 eV energy without entropy = -435.20349191 energy(sigma->0) = -435.19260985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4574997E+02 (-0.1071089E+02) number of electron 674.0000015 magnetization 67.2614511 augmentation part 199.7092713 magnetization 50.9557609 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.917943 electrons x Angstroem Tr[quadrupol] -14388.207903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024651 eV added-field ion interaction 16.636254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74261E+01 rms(broyden)= 0.74253E+01 rms(prec ) = 0.80104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.26378571 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399544.83148793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.45855718 PAW double counting = 52159.01957541 -50451.24613011 entropy T*S EENTRO = 0.01158578 eigenvalues EBANDS = -2937.96708966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.43719677 eV energy without entropy = -389.44878254 energy(sigma->0) = -389.44105869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.4507569E+03 (-0.4805674E+02) number of electron 674.0000013 magnetization 65.7820201 augmentation part 181.1161177 magnetization 44.7891600 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.064922 electrons x Angstroem Tr[quadrupol] -14411.712647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.460201 eV added-field ion interaction -106.961454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15218E+02 rms(broyden)= 0.15218E+02 rms(prec ) = 0.20585E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5807 1.0156 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.23052757 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400460.39509823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50652907 PAW double counting = 55881.65255856 -54204.58149512 entropy T*S EENTRO = 0.00259586 eigenvalues EBANDS = -2308.46373741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -840.19411284 eV energy without entropy = -840.19670869 energy(sigma->0) = -840.19497812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) : 0.3448267E+03 (-0.1138018E+02) number of electron 674.0000015 magnetization 62.7511473 augmentation part 195.0087770 magnetization 51.2595234 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.469570 electrons x Angstroem Tr[quadrupol] -14408.477038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063180 eV added-field ion interaction 35.402867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91088E+01 rms(broyden)= 0.91085E+01 rms(prec ) = 0.10271E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 1.3818 0.3342 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.99186927 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400242.85139704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95155047 PAW double counting = 57812.69614627 -56159.88357081 entropy T*S EENTRO = 0.00232443 eigenvalues EBANDS = -2300.12835387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.36742442 eV energy without entropy = -495.36974885 energy(sigma->0) = -495.36819923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.8144122E+02 (-0.7229870E+01) number of electron 674.0000015 magnetization 59.8677309 augmentation part 200.5388331 magnetization 50.0632317 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.610387 electrons x Angstroem Tr[quadrupol] -14385.413379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010900 eV added-field ion interaction -18.346907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57470E+01 rms(broyden)= 0.57468E+01 rms(prec ) = 0.76599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 1.7526 0.6568 0.3527 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.29437520 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399538.55999830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.85982631 PAW double counting = 60797.50544945 -59177.12118405 entropy T*S EENTRO = -0.03037386 eigenvalues EBANDS = -2842.72830292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92620131 eV energy without entropy = -413.89582745 energy(sigma->0) = -413.91607669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.3264770E+02 (-0.3809714E+01) number of electron 674.0000015 magnetization 57.9420099 augmentation part 200.1226922 magnetization 43.2594757 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.196671 electrons x Angstroem Tr[quadrupol] -14410.945161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141165 eV added-field ion interaction -66.027221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37740E+01 rms(broyden)= 0.37738E+01 rms(prec ) = 0.51931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.9078 0.5907 0.5907 0.3373 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.48379533 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400164.32671832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.06774818 PAW double counting = 61543.42101042 -59917.86532877 entropy T*S EENTRO = -0.01637214 eigenvalues EBANDS = -2145.89664020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27849863 eV energy without entropy = -381.26212649 energy(sigma->0) = -381.27304125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.1453612E+01 (-0.2004263E+01) number of electron 674.0000016 magnetization 56.4690890 augmentation part 200.4654037 magnetization 40.2398375 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.416760 electrons x Angstroem Tr[quadrupol] -14417.744346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005081 eV added-field ion interaction -15.013803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41509E+01 rms(broyden)= 0.41503E+01 rms(prec ) = 0.53063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 2.1447 0.5842 0.4589 0.4589 0.1249 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.63329814 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400282.94271897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.97529670 PAW double counting = 62144.77563004 -60522.35513968 entropy T*S EENTRO = -0.01294597 eigenvalues EBANDS = -2076.65953762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73211051 eV energy without entropy = -382.71916454 energy(sigma->0) = -382.72779518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.9445756E+01 (-0.5995735E+00) number of electron 674.0000015 magnetization 55.4768198 augmentation part 200.5909522 magnetization 39.9739770 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.023296 electrons x Angstroem Tr[quadrupol] -14411.799014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.978236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26383E+01 rms(broyden)= 0.26382E+01 rms(prec ) = 0.32595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6529 2.0454 0.5942 0.5942 0.4749 0.4749 0.1246 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67392972 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400161.58925401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04427358 PAW double counting = 62769.96424736 -61154.76854693 entropy T*S EENTRO = -0.00995049 eigenvalues EBANDS = -2193.45506077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.28635468 eV energy without entropy = -373.27640419 energy(sigma->0) = -373.28303785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.7784146E+00 (-0.3060113E+00) number of electron 674.0000015 magnetization 54.6128511 augmentation part 200.9605629 magnetization 38.3919290 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.296167 electrons x Angstroem Tr[quadrupol] -14405.855808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002566 eV added-field ion interaction 15.087691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19709E+01 rms(broyden)= 0.19709E+01 rms(prec ) = 0.24760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 2.0639 0.6644 0.6644 0.1247 0.4336 0.4336 0.3812 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.73730634 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -400015.13346261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07641243 PAW double counting = 62445.24330489 -60827.55312913 entropy T*S EENTRO = -0.00069457 eigenvalues EBANDS = -2356.73168427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.50794006 eV energy without entropy = -372.50724549 energy(sigma->0) = -372.50770853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.1426589E+01 (-0.1537447E+00) number of electron 674.0000015 magnetization 52.6342980 augmentation part 200.9806600 magnetization 37.2047339 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.381730 electrons x Angstroem Tr[quadrupol] -14401.704236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004263 eV added-field ion interaction 18.307603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12991E+01 rms(broyden)= 0.12990E+01 rms(prec ) = 0.13965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 2.1279 0.8940 0.8940 0.5500 0.4309 0.4309 0.1247 0.2721 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95552157 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399929.30984604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19071047 PAW double counting = 62455.88322044 -60838.43850314 entropy T*S EENTRO = -0.01378563 eigenvalues EBANDS = -2444.05585381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.93452927 eV energy without entropy = -373.92074364 energy(sigma->0) = -373.92993406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.7136342E+01 (-0.1709552E+00) number of electron 674.0000015 magnetization 50.3492290 augmentation part 201.0455002 magnetization 35.3408318 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.501191 electrons x Angstroem Tr[quadrupol] -14395.988457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007349 eV added-field ion interaction 21.046171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17632E+01 rms(broyden)= 0.17632E+01 rms(prec ) = 0.21634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 2.0117 0.9679 0.9679 0.6085 0.6085 0.3954 0.3954 0.1247 0.2493 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.69100432 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399828.13669678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76214832 PAW double counting = 62615.01204409 -60999.04201498 entropy T*S EENTRO = -0.01469464 eigenvalues EBANDS = -2549.19666874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.07087155 eV energy without entropy = -381.05617691 energy(sigma->0) = -381.06597334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.3036697E+01 (-0.1677719E+00) number of electron 674.0000015 magnetization 48.0301029 augmentation part 200.5969460 magnetization 32.6596033 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.513694 electrons x Angstroem Tr[quadrupol] -14396.838765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007720 eV added-field ion interaction 13.907885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13176E+01 rms(broyden)= 0.13175E+01 rms(prec ) = 0.16127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 1.6824 1.6824 0.9398 0.7140 0.7140 0.3827 0.3827 0.3967 0.1247 0.2733 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55234707 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399880.75579722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03694000 PAW double counting = 62535.46546982 -60916.58212727 entropy T*S EENTRO = -0.01824967 eigenvalues EBANDS = -2493.66015781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10756821 eV energy without entropy = -384.08931854 energy(sigma->0) = -384.10148499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.4667764E+01 (-0.1775938E+00) number of electron 674.0000015 magnetization 45.7252662 augmentation part 200.2102333 magnetization 30.7543915 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.447609 electrons x Angstroem Tr[quadrupol] -14398.359831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005861 eV added-field ion interaction 9.447701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94343E+00 rms(broyden)= 0.94340E+00 rms(prec ) = 0.10544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 1.9235 1.9235 0.9764 0.6807 0.6807 0.6673 0.3739 0.3739 0.1247 0.2668 0.2295 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09402119 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399934.16753819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64999645 PAW double counting = 62428.27096560 -60807.00868302 entropy T*S EENTRO = -0.00213853 eigenvalues EBANDS = -2439.46596288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77533252 eV energy without entropy = -388.77319399 energy(sigma->0) = -388.77461968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.2653704E+01 (-0.7630476E-01) number of electron 674.0000015 magnetization 43.9488150 augmentation part 200.2013693 magnetization 29.5518639 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.568402 electrons x Angstroem Tr[quadrupol] -14397.768410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009452 eV added-field ion interaction 15.389065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68304E+00 rms(broyden)= 0.68303E+00 rms(prec ) = 0.76018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.0252 2.0252 0.9688 0.6768 0.6768 0.6967 0.4055 0.4055 0.1247 0.3668 0.2560 0.2560 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03179522 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399920.58650421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.73188879 PAW double counting = 62446.92784525 -60826.22714981 entropy T*S EENTRO = -0.00402116 eigenvalues EBANDS = -2459.15689739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.42903645 eV energy without entropy = -391.42501529 energy(sigma->0) = -391.42769607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.2791534E+01 (-0.5467649E-01) number of electron 674.0000015 magnetization 41.9547125 augmentation part 200.3148248 magnetization 28.2846534 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.693938 electrons x Angstroem Tr[quadrupol] -14397.016116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014088 eV added-field ion interaction 33.280954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67428E+00 rms(broyden)= 0.67427E+00 rms(prec ) = 0.75694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 2.1458 2.1458 0.7196 0.7196 0.8185 0.8185 0.5874 0.4002 0.4002 0.1247 0.2918 0.2688 0.2240 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.91904798 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399881.51262485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.58667592 PAW double counting = 62417.78010645 -60797.59144721 entropy T*S EENTRO = -0.00847874 eigenvalues EBANDS = -2516.24785655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.22057014 eV energy without entropy = -394.21209140 energy(sigma->0) = -394.21774389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) :-0.2428628E+01 (-0.5458788E-01) number of electron 674.0000015 magnetization 39.1406359 augmentation part 200.4280704 magnetization 26.3670852 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.799630 electrons x Angstroem Tr[quadrupol] -14395.937441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018706 eV added-field ion interaction 40.735635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63214E+00 rms(broyden)= 0.63213E+00 rms(prec ) = 0.69337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 2.2231 2.2231 1.0040 1.0040 0.7293 0.7293 0.5117 0.5117 0.3815 0.3815 0.1247 0.2642 0.2431 0.2130 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.36911078 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399845.19456655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.84527593 PAW double counting = 62335.70918135 -60715.38281259 entropy T*S EENTRO = -0.01685744 eigenvalues EBANDS = -2560.83253677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.64919843 eV energy without entropy = -396.63234100 energy(sigma->0) = -396.64357929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.2835006E+01 (-0.8288515E-01) number of electron 674.0000015 magnetization 35.8111803 augmentation part 200.4851814 magnetization 24.2425178 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.918246 electrons x Angstroem Tr[quadrupol] -14394.975992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024667 eV added-field ion interaction 49.518013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62810E+00 rms(broyden)= 0.62810E+00 rms(prec ) = 0.68034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.3034 2.3034 1.2985 1.2985 0.6891 0.6891 0.6390 0.6390 0.3848 0.3848 0.1247 0.3436 0.2545 0.2545 0.1916 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.14552776 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399812.55843277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.95723758 PAW double counting = 62248.21102977 -60627.61230586 entropy T*S EENTRO = -0.01733709 eigenvalues EBANDS = -2603.46393104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48420478 eV energy without entropy = -399.46686769 energy(sigma->0) = -399.47842575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.2975881E+01 (-0.8682504E-01) number of electron 674.0000015 magnetization 30.5393430 augmentation part 200.4072323 magnetization 20.0997996 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.976279 electrons x Angstroem Tr[quadrupol] -14394.034950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027883 eV added-field ion interaction 46.821875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65639E+00 rms(broyden)= 0.65638E+00 rms(prec ) = 0.73904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 3.7673 2.2822 1.4847 1.4847 0.6990 0.6990 0.6695 0.6695 0.5376 0.3864 0.3864 0.1247 0.3053 0.2603 0.2448 0.1913 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.44617306 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399797.56769474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.85093917 PAW double counting = 62201.86340991 -60581.12162320 entropy T*S EENTRO = -0.01566449 eigenvalues EBANDS = -2616.76963278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46008620 eV energy without entropy = -402.44442171 energy(sigma->0) = -402.45486470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12850 total energy-change (2. order) :-0.4165428E+01 (-0.1718006E+00) number of electron 674.0000015 magnetization 25.1891116 augmentation part 200.2242522 magnetization 17.0434346 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.938533 electrons x Angstroem Tr[quadrupol] -14393.997461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025769 eV added-field ion interaction 42.211377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75821E+00 rms(broyden)= 0.75820E+00 rms(prec ) = 0.86943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 4.9900 2.4149 1.5326 1.5326 0.7101 0.7101 0.6750 0.6750 0.6024 0.3834 0.3834 0.1247 0.3281 0.2589 0.2403 0.2289 0.1910 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.83778970 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399797.15460116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.84291262 PAW double counting = 62106.60374711 -60485.38202755 entropy T*S EENTRO = -0.02973973 eigenvalues EBANDS = -2614.19760205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.62551419 eV energy without entropy = -406.59577446 energy(sigma->0) = -406.61560095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12648 total energy-change (2. order) :-0.2875608E+01 (-0.1355017E+00) number of electron 674.0000015 magnetization 23.9332586 augmentation part 200.0961088 magnetization 18.2274024 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.874909 electrons x Angstroem Tr[quadrupol] -14396.623849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022394 eV added-field ion interaction 73.284846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67009E+00 rms(broyden)= 0.67008E+00 rms(prec ) = 0.72956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 5.0601 2.4290 1.5399 1.5399 0.7108 0.7108 0.6780 0.6780 0.5951 0.3833 0.3833 0.1247 0.3285 0.2593 0.2398 0.2240 0.1907 0.1963 0.0472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.91463438 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399807.33957507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58331835 PAW double counting = 61977.63063279 -60355.68805613 entropy T*S EENTRO = -0.02650235 eigenvalues EBANDS = -2636.42958065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50112181 eV energy without entropy = -409.47461946 energy(sigma->0) = -409.49228770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.7771265E+00 (-0.9380259E-02) number of electron 674.0000015 magnetization 24.6492312 augmentation part 200.0600235 magnetization 19.5369139 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.815953 electrons x Angstroem Tr[quadrupol] -14395.773665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019477 eV added-field ion interaction 46.436165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63973E+00 rms(broyden)= 0.63973E+00 rms(prec ) = 0.69480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 5.0368 2.4065 1.5235 1.5235 0.7106 0.7106 0.6746 0.6746 0.6133 0.3509 0.3828 0.3828 0.3393 0.1247 0.2593 0.2472 0.2472 0.1982 0.1904 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.06886932 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399812.68346541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92558590 PAW double counting = 61949.16440966 -60327.05009461 entropy T*S EENTRO = -0.02250345 eigenvalues EBANDS = -2604.53505660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27824833 eV energy without entropy = -410.25574488 energy(sigma->0) = -410.27074718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.4082429E+00 (-0.2178577E-02) number of electron 674.0000015 magnetization 25.3479648 augmentation part 200.0771467 magnetization 19.8622948 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.867211 electrons x Angstroem Tr[quadrupol] -14396.792861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022001 eV added-field ion interaction 75.227511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63422E+00 rms(broyden)= 0.63422E+00 rms(prec ) = 0.68520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 4.9566 2.3949 1.5095 1.5095 1.0342 0.7120 0.7120 0.6783 0.6783 0.5938 0.3806 0.3806 0.1247 0.3394 0.2938 0.2938 0.2603 0.2409 0.2039 0.1914 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.85769144 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399808.10884275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27074404 PAW double counting = 61960.60130712 -60338.54953736 entropy T*S EENTRO = -0.02616950 eigenvalues EBANDS = -2637.76920524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87000539 eV energy without entropy = -409.84383589 energy(sigma->0) = -409.86128222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.2695520E+00 (-0.1366134E-02) number of electron 674.0000015 magnetization 27.8987788 augmentation part 200.0912885 magnetization 22.0209981 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.911616 electrons x Angstroem Tr[quadrupol] -14397.329017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024312 eV added-field ion interaction 92.679021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62306E+00 rms(broyden)= 0.62306E+00 rms(prec ) = 0.67226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 4.8516 2.5830 2.3461 1.4928 1.4928 0.7167 0.7167 0.6975 0.6975 0.5144 0.5144 0.5242 0.3866 0.3866 0.1247 0.3234 0.2570 0.2570 0.2454 0.2018 0.1912 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.30689094 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399803.21762251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50607946 PAW double counting = 61966.63622958 -60344.58955913 entropy T*S EENTRO = -0.02907169 eigenvalues EBANDS = -2660.06740691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60045340 eV energy without entropy = -409.57138170 energy(sigma->0) = -409.59076283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) : 0.6834206E+00 (-0.8956145E-02) number of electron 674.0000015 magnetization 32.3071459 augmentation part 200.1245121 magnetization 25.0320659 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.925395 electrons x Angstroem Tr[quadrupol] -14394.563401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025053 eV added-field ion interaction 60.947635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71689E+00 rms(broyden)= 0.71688E+00 rms(prec ) = 0.82048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 4.9631 4.5558 2.3649 1.4739 1.4739 0.7214 0.7214 0.6921 0.6921 0.6731 0.6731 0.5615 0.3844 0.3844 0.1247 0.3250 0.2656 0.2656 0.2442 0.2231 0.2027 0.1912 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.57476432 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399788.22080271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27387952 PAW double counting = 62000.58793177 -60378.68599649 entropy T*S EENTRO = -0.03016523 eigenvalues EBANDS = -2643.27065080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91703276 eV energy without entropy = -408.88686754 energy(sigma->0) = -408.90697769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14245 total energy-change (2. order) : 0.1170862E+01 (-0.1689291E-01) number of electron 674.0000015 magnetization 36.6544136 augmentation part 200.1457314 magnetization 27.1437109 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.012823 electrons x Angstroem Tr[quadrupol] -14392.786382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030010 eV added-field ion interaction 54.618243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72409E+00 rms(broyden)= 0.72408E+00 rms(prec ) = 0.82403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 6.3263 5.0137 2.4367 1.4518 1.4518 0.7148 0.7148 0.7883 0.7883 0.6507 0.6507 0.5963 0.3833 0.3833 0.1247 0.3338 0.3083 0.2645 0.2461 0.2461 0.2027 0.1912 0.1737 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.24041537 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399773.44347236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.73828773 PAW double counting = 62045.09208457 -60423.25653903 entropy T*S EENTRO = -0.01154805 eigenvalues EBANDS = -2651.95940539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74617029 eV energy without entropy = -407.73462224 energy(sigma->0) = -407.74232094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14187 total energy-change (2. order) : 0.5400993E+00 (-0.1529784E-01) number of electron 674.0000015 magnetization 26.5051567 augmentation part 200.1206339 magnetization 16.1009516 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.105475 electrons x Angstroem Tr[quadrupol] -14391.691491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035752 eV added-field ion interaction 53.018070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74030E+00 rms(broyden)= 0.74029E+00 rms(prec ) = 0.76657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 6.2457 2.3200 1.8788 1.8788 1.4397 1.4397 0.7138 0.7138 0.8378 0.8378 0.7075 0.5948 0.5948 0.3835 0.3835 0.1247 0.3575 0.3151 0.2599 0.2534 0.2461 0.2023 0.1911 0.1834 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.63450073 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399764.16128382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.63245061 PAW double counting = 62055.69438432 -60433.64456294 entropy T*S EENTRO = 0.00037934 eigenvalues EBANDS = -2660.21594612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.20607101 eV energy without entropy = -407.20645035 energy(sigma->0) = -407.20619746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15623 total energy-change (2. order) :-0.3903616E+01 (-0.7146004E-01) number of electron 674.0000015 magnetization 16.9354352 augmentation part 200.0318257 magnetization 9.8713747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.818426 electrons x Angstroem Tr[quadrupol] -14395.073201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019596 eV added-field ion interaction 31.925724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53051E+00 rms(broyden)= 0.53049E+00 rms(prec ) = 0.54035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 9.2622 2.5087 2.5087 2.2597 1.4318 1.4318 1.0311 1.0311 0.7108 0.7108 0.6434 0.6434 0.5337 0.5337 0.3839 0.3839 0.1247 0.3329 0.3098 0.2588 0.2588 0.2440 0.2021 0.1912 0.1832 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.55831014 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399820.81997080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45168526 PAW double counting = 61978.72382392 -60356.50067599 entropy T*S EENTRO = -0.03017047 eigenvalues EBANDS = -2582.34669626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10968733 eV energy without entropy = -411.07951686 energy(sigma->0) = -411.09963051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16094 total energy-change (2. order) :-0.2505598E+01 (-0.7179621E-01) number of electron 674.0000015 magnetization 8.8342979 augmentation part 199.9492909 magnetization 5.8248485 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.544635 electrons x Angstroem Tr[quadrupol] -14400.271759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008678 eV added-field ion interaction 40.745245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63155E+00 rms(broyden)= 0.63152E+00 rms(prec ) = 0.66803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 11.3522 2.6674 2.6674 2.2114 1.4625 1.4625 1.0627 1.0627 0.7108 0.7108 0.6539 0.6539 0.5090 0.5090 0.3840 0.3840 0.1247 0.3258 0.3258 0.2637 0.2637 0.2433 0.2433 0.2021 0.1912 0.1727 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.38874897 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399876.48330919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14602643 PAW double counting = 61900.18750606 -60277.78324427 entropy T*S EENTRO = -0.00348415 eigenvalues EBANDS = -2535.92153587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61528515 eV energy without entropy = -413.61180100 energy(sigma->0) = -413.61412377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15168 total energy-change (2. order) :-0.9167876E+00 (-0.3242372E-01) number of electron 674.0000015 magnetization 3.7678999 augmentation part 199.9442991 magnetization 2.3213824 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.288416 electrons x Angstroem Tr[quadrupol] -14402.941389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002434 eV added-field ion interaction 25.019066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41623E+00 rms(broyden)= 0.41622E+00 rms(prec ) = 0.44453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 12.8218 2.6446 2.6446 2.1723 1.4833 1.4833 1.0681 1.0681 0.7107 0.7107 0.6427 0.6427 0.5091 0.5091 0.3843 0.3843 0.1247 0.3307 0.3307 0.2688 0.2688 0.2398 0.2436 0.2436 0.2021 0.1911 0.1727 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.66881431 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399912.93080156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19662184 PAW double counting = 61856.50826794 -60234.21846599 entropy T*S EENTRO = 0.01377666 eigenvalues EBANDS = -2483.62429283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53207277 eV energy without entropy = -414.54584943 energy(sigma->0) = -414.53666499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13677 total energy-change (2. order) :-0.5524032E+00 (-0.1400014E-01) number of electron 674.0000015 magnetization 2.4638356 augmentation part 199.9630190 magnetization 1.8756919 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.067051 electrons x Angstroem Tr[quadrupol] -14404.170216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 3.215747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33912E+00 rms(broyden)= 0.33912E+00 rms(prec ) = 0.34951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 13.2003 2.6204 2.6204 2.1414 1.4962 1.4962 1.0606 1.0606 0.7104 0.7104 0.6239 0.6239 0.5421 0.5421 0.3844 0.3844 0.3570 0.3570 0.1247 0.3435 0.3099 0.2595 0.2595 0.2432 0.2021 0.1911 0.1862 0.1725 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86779707 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399933.91022337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60972366 PAW double counting = 61838.21308507 -60216.11572877 entropy T*S EENTRO = 0.00887119 eigenvalues EBANDS = -2440.61200772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08447601 eV energy without entropy = -415.09334721 energy(sigma->0) = -415.08743308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.3001868E-01 (-0.2219172E-02) number of electron 674.0000015 magnetization 3.7112750 augmentation part 199.9702190 magnetization 3.4700237 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.011692 electrons x Angstroem Tr[quadrupol] -14404.832742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.316549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32362E+00 rms(broyden)= 0.32362E+00 rms(prec ) = 0.33690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 13.7478 2.8062 2.8062 1.9099 1.6207 1.6207 0.9463 0.9463 0.9505 0.9505 0.7126 0.7126 0.6219 0.6219 0.5311 0.5311 0.3838 0.3838 0.1247 0.3338 0.3338 0.2965 0.2582 0.2582 0.2444 0.2021 0.1912 0.1828 0.1725 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33562931 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399940.54261532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56665996 PAW double counting = 61851.69416570 -60229.79657613 entropy T*S EENTRO = 0.00717588 eigenvalues EBANDS = -2430.23294096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11449469 eV energy without entropy = -415.12167057 energy(sigma->0) = -415.11688665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.4576574E+00 (-0.4421754E-02) number of electron 674.0000015 magnetization 3.4407275 augmentation part 199.9906895 magnetization 3.0395935 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.000448 electrons x Angstroem Tr[quadrupol] -14404.736759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27225E+00 rms(broyden)= 0.27225E+00 rms(prec ) = 0.31395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 16.8742 2.7409 2.7409 2.0339 2.0339 1.4220 1.2246 1.2246 0.8896 0.8896 0.7113 0.7113 0.6234 0.6234 0.5447 0.4615 0.4615 0.3836 0.3836 0.3670 0.1247 0.3089 0.2771 0.2582 0.2582 0.2439 0.2021 0.1912 0.1827 0.1726 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66030912 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399933.46435849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00152931 PAW double counting = 61923.16030882 -60301.85526848 entropy T*S EENTRO = 0.00660884 eigenvalues EBANDS = -2436.93528805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57215206 eV energy without entropy = -415.57876090 energy(sigma->0) = -415.57435501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12432 total energy-change (2. order) :-0.4197707E+00 (-0.5761982E-02) number of electron 674.0000015 magnetization 1.5751422 augmentation part 200.0340959 magnetization 1.2438092 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.002721 electrons x Angstroem Tr[quadrupol] -14405.123456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.146709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25215E+00 rms(broyden)= 0.25214E+00 rms(prec ) = 0.30964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 19.2188 2.5293 2.5293 2.1953 2.1953 1.4273 1.2842 1.2842 0.8599 0.8599 0.7103 0.7103 0.6801 0.6801 0.6224 0.4654 0.4654 0.3834 0.3834 0.3968 0.1247 0.3288 0.3089 0.2595 0.2595 0.2442 0.2550 0.2021 0.1912 0.1827 0.1726 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50547252 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399927.34110350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40435938 PAW double counting = 61960.95534214 -60340.16441986 entropy T*S EENTRO = 0.00359116 eigenvalues EBANDS = -2442.20917142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99192273 eV energy without entropy = -415.99551389 energy(sigma->0) = -415.99311978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.4604602E-01 (-0.2753825E-02) number of electron 674.0000015 magnetization 0.9004715 augmentation part 200.0551163 magnetization 0.9261782 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.096050 electrons x Angstroem Tr[quadrupol] -14405.683685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction -3.173627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18141E+00 rms(broyden)= 0.18141E+00 rms(prec ) = 0.20558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 20.8078 2.4431 2.4431 2.2926 2.2926 1.5594 1.3068 1.3068 0.9438 0.9438 0.7110 0.7110 0.7172 0.7172 0.6137 0.5220 0.4714 0.4714 0.3836 0.3836 0.1247 0.3460 0.3184 0.2916 0.2582 0.2582 0.2445 0.2349 0.2021 0.1912 0.1827 0.1726 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47828493 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399927.46880086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21757705 PAW double counting = 61944.59739090 -60323.89644975 entropy T*S EENTRO = 0.00480600 eigenvalues EBANDS = -2438.82478388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03796875 eV energy without entropy = -416.04277475 energy(sigma->0) = -416.03957075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.1893636E+00 (-0.1073960E-02) number of electron 674.0000015 magnetization 0.8613969 augmentation part 200.0638127 magnetization 0.9780618 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117304 electrons x Angstroem Tr[quadrupol] -14405.737912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -2.475933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16632E+00 rms(broyden)= 0.16632E+00 rms(prec ) = 0.18176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 21.4203 2.4355 2.4355 2.3140 2.3140 1.6701 1.3227 1.3227 1.0010 1.0010 0.7113 0.7113 0.7137 0.7137 0.5724 0.5724 0.4854 0.4854 0.3836 0.3836 0.1247 0.3458 0.3458 0.3020 0.2583 0.2583 0.2521 0.2435 0.2021 0.1912 0.1726 0.1670 0.1822 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17584646 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399923.40214876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96009910 PAW double counting = 61935.65394327 -60314.94217409 entropy T*S EENTRO = 0.00442688 eigenvalues EBANDS = -2443.53133212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22733238 eV energy without entropy = -416.23175927 energy(sigma->0) = -416.22880801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.1516446E+00 (-0.5318154E-03) number of electron 674.0000015 magnetization 1.0079124 augmentation part 200.0665777 magnetization 1.0992442 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.096720 electrons x Angstroem Tr[quadrupol] -14405.486985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -4.638632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E+00 rms(broyden)= 0.13272E+00 rms(prec ) = 0.14595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 21.6836 2.4404 2.4404 2.3003 2.3003 1.7480 1.3427 1.3427 1.0506 1.0506 0.7118 0.7118 0.7371 0.7371 0.5998 0.5998 0.5793 0.4823 0.4823 0.3835 0.3835 0.3553 0.1247 0.3126 0.2980 0.2583 0.2583 0.2439 0.2469 0.2021 0.1912 0.1827 0.1726 0.1663 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01327628 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399917.27009976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76182621 PAW double counting = 61935.39026253 -60314.67477084 entropy T*S EENTRO = 0.00408762 eigenvalues EBANDS = -2447.45756588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37897698 eV energy without entropy = -416.38306460 energy(sigma->0) = -416.38033952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.1457528E+00 (-0.4508896E-03) number of electron 674.0000015 magnetization 0.9998569 augmentation part 200.0767826 magnetization 1.0454770 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.064627 electrons x Angstroem Tr[quadrupol] -14405.131372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -4.063566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12401E+00 rms(broyden)= 0.12401E+00 rms(prec ) = 0.14192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 21.8973 2.4416 2.4416 2.3645 2.3645 1.9521 1.3226 1.3226 1.0884 1.0884 0.8606 0.8606 0.7112 0.7112 0.6580 0.6580 0.6088 0.4789 0.4789 0.3835 0.3835 0.3642 0.1247 0.3174 0.3151 0.2939 0.2582 0.2582 0.2453 0.2421 0.2021 0.1912 0.1827 0.1726 0.1675 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58849404 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399907.06260441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56113056 PAW double counting = 61938.90241867 -60318.22269988 entropy T*S EENTRO = 0.00352203 eigenvalues EBANDS = -2458.14899767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52472980 eV energy without entropy = -416.52825182 energy(sigma->0) = -416.52590381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.1270677E+00 (-0.9188301E-03) number of electron 674.0000015 magnetization 1.1511285 augmentation part 200.0999910 magnetization 1.1683745 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.029653 electrons x Angstroem Tr[quadrupol] -14404.471534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.952959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10072E+00 rms(broyden)= 0.10072E+00 rms(prec ) = 0.11679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 21.9152 2.4492 2.4492 2.5295 2.5295 2.0675 1.3943 1.3943 1.0793 1.0793 0.9400 0.9400 0.7108 0.7108 0.6692 0.6692 0.5884 0.4866 0.4866 0.5087 0.3836 0.3836 0.1247 0.3501 0.3339 0.3043 0.2799 0.2584 0.2584 0.2446 0.2419 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69919720 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399885.70590649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32070895 PAW double counting = 61942.07006752 -60321.45974495 entropy T*S EENTRO = 0.00306481 eigenvalues EBANDS = -2481.43319137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65179747 eV energy without entropy = -416.65486228 energy(sigma->0) = -416.65281907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.1144564E+00 (-0.6542439E-03) number of electron 674.0000015 magnetization 1.6424552 augmentation part 200.1194507 magnetization 1.5967244 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.010518 electrons x Angstroem Tr[quadrupol] -14403.725236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.692705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75868E-01 rms(broyden)= 0.75867E-01 rms(prec ) = 0.86883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 21.7984 2.4487 2.4487 2.7383 2.7383 2.2808 1.4885 1.4885 1.0822 1.0822 1.0125 1.0125 0.7109 0.7109 0.6820 0.6820 0.6304 0.6304 0.4954 0.4954 0.3836 0.3836 0.4017 0.1247 0.3534 0.3104 0.2992 0.2731 0.2585 0.2585 0.2444 0.2405 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34488373 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399864.48590733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11650152 PAW double counting = 61947.70349471 -60327.15227799 entropy T*S EENTRO = 0.00282757 eigenvalues EBANDS = -2505.14978296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76625390 eV energy without entropy = -416.76908147 energy(sigma->0) = -416.76719643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12807 total energy-change (2. order) :-0.1940365E+00 (-0.1702537E-02) number of electron 674.0000015 magnetization 1.4332122 augmentation part 200.1486821 magnetization 1.2172866 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.104514 electrons x Angstroem Tr[quadrupol] -14402.043503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction 5.636115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52183E-01 rms(broyden)= 0.52179E-01 rms(prec ) = 0.53764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 21.9723 3.5400 2.4607 2.4607 2.4439 2.0382 1.6862 1.6862 1.1905 1.1905 0.9801 0.9801 0.7110 0.7110 0.6869 0.6869 0.7009 0.7009 0.5465 0.4856 0.4856 0.3836 0.3836 0.1247 0.3480 0.3480 0.3224 0.2996 0.2689 0.2584 0.2584 0.2445 0.2408 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.28797742 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399823.33049209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79413442 PAW double counting = 61958.85884050 -60338.38014269 entropy T*S EENTRO = 0.00262634 eigenvalues EBANDS = -2551.04724117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96029041 eV energy without entropy = -416.96291675 energy(sigma->0) = -416.96116586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.9911654E-01 (-0.5518617E-03) number of electron 674.0000015 magnetization 0.9178708 augmentation part 200.1653299 magnetization 0.6985598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.161339 electrons x Angstroem Tr[quadrupol] -14401.047901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000762 eV added-field ion interaction 7.256388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43972E-01 rms(broyden)= 0.43970E-01 rms(prec ) = 0.45460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 22.1936 4.7977 2.4718 2.4718 2.6049 2.1414 2.1414 1.3622 1.2487 1.2487 0.9730 0.9730 0.7110 0.7110 0.7761 0.7761 0.6817 0.6817 0.5786 0.4899 0.4899 0.3836 0.3836 0.3904 0.1247 0.3603 0.3173 0.3113 0.2956 0.2652 0.2585 0.2585 0.2445 0.2406 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90780800 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399800.44569750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63648946 PAW double counting = 61960.67513874 -60340.21969749 entropy T*S EENTRO = 0.00271495 eigenvalues EBANDS = -2575.47016996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05940695 eV energy without entropy = -417.06212190 energy(sigma->0) = -417.06031193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.2096829E-01 (-0.7417642E-03) number of electron 674.0000015 magnetization 0.7147957 augmentation part 200.1860907 magnetization 0.5519471 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.225974 electrons x Angstroem Tr[quadrupol] -14399.808189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction 8.140739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37444E-01 rms(broyden)= 0.37441E-01 rms(prec ) = 0.38995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 22.2142 6.0901 2.4698 2.4698 2.6659 2.3176 2.3176 1.2970 1.2970 1.1447 0.9372 0.9372 0.7110 0.7110 0.8776 0.8776 0.6880 0.6880 0.6073 0.6073 0.4874 0.4874 0.3836 0.3836 0.3725 0.1247 0.3452 0.3217 0.2999 0.2753 0.2580 0.2580 0.2533 0.2444 0.2405 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79142671 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399773.74658056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55420851 PAW double counting = 61964.42063910 -60344.02180686 entropy T*S EENTRO = 0.00278601 eigenvalues EBANDS = -2602.93505503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08037524 eV energy without entropy = -417.08316125 energy(sigma->0) = -417.08130391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.3486014E-01 (-0.4499417E-03) number of electron 674.0000015 magnetization 0.4583630 augmentation part 200.1939838 magnetization 0.3186388 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.265621 electrons x Angstroem Tr[quadrupol] -14398.811336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002064 eV added-field ion interaction 6.398982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40205E-01 rms(broyden)= 0.40204E-01 rms(prec ) = 0.43321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 22.3928 7.0966 2.4705 2.4705 2.5614 2.4536 2.4536 1.3489 1.3489 1.1184 1.1184 0.9346 0.9346 0.7110 0.7110 0.7706 0.6771 0.6771 0.6969 0.6969 0.4869 0.4869 0.3836 0.3836 0.4649 0.1247 0.3567 0.3567 0.3138 0.2983 0.2740 0.2584 0.2584 0.2450 0.2460 0.2406 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04910016 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399755.87775689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48828168 PAW double counting = 61972.92686491 -60352.59486730 entropy T*S EENTRO = 0.00232730 eigenvalues EBANDS = -2618.96319210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11523538 eV energy without entropy = -417.11756268 energy(sigma->0) = -417.11601115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.5961959E-01 (-0.3777550E-03) number of electron 674.0000015 magnetization 0.0505653 augmentation part 200.1920911 magnetization -0.0323859 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.274181 electrons x Angstroem Tr[quadrupol] -14398.912551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002199 eV added-field ion interaction 18.875913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34492E-01 rms(broyden)= 0.34492E-01 rms(prec ) = 0.38697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 22.8143 7.9032 2.4709 2.4709 2.5301 2.5301 2.3927 1.3480 1.3480 1.2489 1.2489 0.9521 0.9521 0.7110 0.7110 0.8466 0.8466 0.6674 0.6674 0.6301 0.6301 0.4900 0.4900 0.3836 0.3836 0.1247 0.3826 0.3594 0.3189 0.3189 0.3003 0.2720 0.2585 0.2585 0.2443 0.2443 0.2404 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.52589598 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399746.43294209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42464782 PAW double counting = 61977.62457504 -60357.30768632 entropy T*S EENTRO = 0.00221789 eigenvalues EBANDS = -2640.86557016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17485498 eV energy without entropy = -417.17707287 energy(sigma->0) = -417.17559427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.6148055E-01 (-0.2649453E-03) number of electron 674.0000015 magnetization -0.1590529 augmentation part 200.1864351 magnetization -0.1501649 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.264702 electrons x Angstroem Tr[quadrupol] -14399.070112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002050 eV added-field ion interaction 24.541491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24300E-01 rms(broyden)= 0.24299E-01 rms(prec ) = 0.26275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 22.9635 8.5621 2.4694 2.4694 2.5429 2.5429 1.9428 1.9428 1.6409 1.2850 1.2850 0.9532 0.9532 0.9470 0.9470 0.7110 0.7110 0.6730 0.6730 0.6250 0.6250 0.4898 0.4898 0.5204 0.3836 0.3836 0.1247 0.3639 0.3547 0.3211 0.3103 0.2965 0.2717 0.2584 0.2584 0.2439 0.2439 0.2405 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.19162361 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399743.96022988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36987023 PAW double counting = 61977.11460041 -60356.77692610 entropy T*S EENTRO = 0.00217681 eigenvalues EBANDS = -2649.03145745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23633553 eV energy without entropy = -417.23851233 energy(sigma->0) = -417.23706113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.5065736E-01 (-0.1846352E-03) number of electron 674.0000015 magnetization -0.1253330 augmentation part 200.1807589 magnetization -0.0677074 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.272115 electrons x Angstroem Tr[quadrupol] -14398.524553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002166 eV added-field ion interaction 15.486163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24674E-01 rms(broyden)= 0.24673E-01 rms(prec ) = 0.29786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 22.9773 7.2827 2.4267 2.4267 2.5423 2.1412 2.1412 2.0535 1.2228 1.2228 0.8805 0.8805 0.7059 0.7059 0.7104 0.7104 0.5348 0.5348 0.5743 0.5743 0.4968 0.1371 0.3854 0.3854 0.3593 0.1652 0.1678 0.1723 0.1848 0.1958 0.2060 0.3063 0.3063 0.3010 0.2711 0.2629 0.2629 0.2403 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.13617827 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399743.11747380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32574055 PAW double counting = 61976.78829482 -60356.43290307 entropy T*S EENTRO = 0.00211597 eigenvalues EBANDS = -2640.84295249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28699289 eV energy without entropy = -417.28910885 energy(sigma->0) = -417.28769821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.1300586E-01 (-0.1471870E-03) number of electron 674.0000015 magnetization 0.0206781 augmentation part 200.1684659 magnetization 0.0792539 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.246912 electrons x Angstroem Tr[quadrupol] -14398.496078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction 10.368415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14320E-01 rms(broyden)= 0.14318E-01 rms(prec ) = 0.15630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 22.7726 8.4926 2.4409 2.4409 2.7401 2.3077 2.3077 1.6046 1.3202 1.3202 0.8616 0.8616 0.7529 0.7529 0.8177 0.8007 0.5308 0.5308 0.5691 0.5691 0.5734 0.4495 0.1380 0.3789 0.3712 0.3534 0.1652 0.1679 0.1725 0.1847 0.1957 0.2059 0.3102 0.2629 0.2629 0.2708 0.2404 0.2439 0.2439 0.3000 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01881381 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399750.00501106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34766486 PAW double counting = 61969.16394170 -60348.72521219 entropy T*S EENTRO = 0.00234374 eigenvalues EBANDS = -2628.95654648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29999875 eV energy without entropy = -417.30234249 energy(sigma->0) = -417.30077999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.3469469E-01 (-0.9706877E-04) number of electron 674.0000015 magnetization 0.0045595 augmentation part 200.1637857 magnetization 0.0251138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.239702 electrons x Angstroem Tr[quadrupol] -14398.310127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction 8.635299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12733E-01 rms(broyden)= 0.12732E-01 rms(prec ) = 0.16876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 22.8561 9.3844 2.4319 2.4319 2.8381 2.3496 2.3496 1.4310 1.4310 1.3686 1.1612 0.8574 0.8574 0.7527 0.7527 0.7025 0.6428 0.5197 0.5197 0.5409 0.5409 0.5131 0.3913 0.3913 0.1394 0.3597 0.3222 0.3222 0.1652 0.1679 0.1723 0.1850 0.1956 0.2059 0.3003 0.2922 0.2713 0.2626 0.2626 0.2406 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.28579967 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399749.10078267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31946254 PAW double counting = 61969.63527456 -60349.18506954 entropy T*S EENTRO = 0.00221659 eigenvalues EBANDS = -2628.14560143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33469343 eV energy without entropy = -417.33691002 energy(sigma->0) = -417.33543229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.3563099E-01 (-0.4170779E-04) number of electron 674.0000015 magnetization -0.0401303 augmentation part 200.1631030 magnetization -0.0273109 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.232348 electrons x Angstroem Tr[quadrupol] -14398.216693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001579 eV added-field ion interaction 7.677116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19437E-01 rms(broyden)= 0.19436E-01 rms(prec ) = 0.28024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 22.9993 10.0664 2.4343 2.4343 2.8784 2.3721 2.3721 1.6128 1.4425 1.4425 1.1014 0.8617 0.8617 0.7418 0.7418 0.6083 0.6083 0.6510 0.6510 0.5510 0.5510 0.5734 0.4338 0.4118 0.1347 0.3677 0.3545 0.3304 0.1679 0.1652 0.1724 0.1849 0.1944 0.2051 0.3066 0.2984 0.2855 0.2717 0.2614 0.2614 0.2405 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.32771901 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399748.43430131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28458288 PAW double counting = 61968.51059556 -60348.05682124 entropy T*S EENTRO = 0.00226954 eigenvalues EBANDS = -2627.85837573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37032443 eV energy without entropy = -417.37259397 energy(sigma->0) = -417.37108094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.3335271E-01 (-0.2598463E-04) number of electron 674.0000015 magnetization -0.0466842 augmentation part 200.1645695 magnetization -0.0311178 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.229359 electrons x Angstroem Tr[quadrupol] -14398.588585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001539 eV added-field ion interaction 15.790157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16545E-01 rms(broyden)= 0.16545E-01 rms(prec ) = 0.23399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 23.0447 10.7069 2.9399 2.4316 2.4316 2.4378 2.4378 1.5026 1.5026 1.3975 1.3975 0.8628 0.8628 0.7810 0.7810 0.7106 0.7106 0.6317 0.6317 0.6160 0.5501 0.5501 0.5323 0.4526 0.1328 0.3847 0.3735 0.3529 0.1652 0.1678 0.1723 0.1848 0.1945 0.2051 0.3136 0.3059 0.2976 0.2628 0.2628 0.2722 0.2720 0.2405 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.44080022 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399748.07477695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24888434 PAW double counting = 61967.30398184 -60346.85350000 entropy T*S EENTRO = 0.00230289 eigenvalues EBANDS = -2636.32537634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40367714 eV energy without entropy = -417.40598003 energy(sigma->0) = -417.40444477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.2034825E-01 (-0.2119261E-04) number of electron 674.0000015 magnetization -0.0527704 augmentation part 200.1650705 magnetization -0.0389818 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.220369 electrons x Angstroem Tr[quadrupol] -14398.773155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction 18.458738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12365E-01 rms(broyden)= 0.12365E-01 rms(prec ) = 0.17151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 17.2727 8.1440 2.5384 2.5384 2.7021 2.1942 2.1942 1.8311 1.3027 1.0168 1.0168 0.7352 0.7352 0.7398 0.7398 0.7404 0.6981 0.5717 0.4982 0.4982 0.4844 0.0988 0.3940 0.3940 0.3642 0.1726 0.1652 0.1673 0.1857 0.2016 0.2150 0.3344 0.3173 0.2987 0.2954 0.2721 0.2634 0.2532 0.2411 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.10949927 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399749.05521150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22931691 PAW double counting = 61966.82424153 -60346.38023013 entropy T*S EENTRO = 0.00236411 eigenvalues EBANDS = -2638.00801244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42402539 eV energy without entropy = -417.42638951 energy(sigma->0) = -417.42481343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9124 total energy-change (2. order) :-0.5665913E-03 (-0.6368306E-05) number of electron 674.0000015 magnetization -0.0702626 augmentation part 200.1642182 magnetization -0.0532981 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.213391 electrons x Angstroem Tr[quadrupol] -14398.948874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction 19.784297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73598E-02 rms(broyden)= 0.73595E-02 rms(prec ) = 0.10072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 17.5131 8.2409 2.5412 2.5412 2.7395 2.2742 2.2742 2.1485 1.3142 1.0421 1.0421 0.7319 0.7319 0.7190 0.7190 0.7260 0.7005 0.6410 0.4910 0.4910 0.5106 0.5106 0.0958 0.3902 0.3902 0.3594 0.1725 0.1674 0.1652 0.1849 0.2014 0.2162 0.3132 0.3132 0.2986 0.2901 0.2717 0.2530 0.2597 0.2429 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.43514722 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399751.07699460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23444735 PAW double counting = 61967.42369785 -60346.98606768 entropy T*S EENTRO = 0.00235426 eigenvalues EBANDS = -2637.31118324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42459198 eV energy without entropy = -417.42694624 energy(sigma->0) = -417.42537674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) :-0.3786273E-02 (-0.6356593E-05) number of electron 674.0000015 magnetization -0.0442852 augmentation part 200.1642013 magnetization -0.0253288 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.208389 electrons x Angstroem Tr[quadrupol] -14398.693300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001270 eV added-field ion interaction 13.103015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44536E-02 rms(broyden)= 0.44532E-02 rms(prec ) = 0.49633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 17.4632 8.5220 2.5885 2.5885 2.5014 2.5014 2.4408 2.4408 1.3271 1.0636 1.0636 0.7318 0.7318 0.7774 0.7774 0.7913 0.7913 0.6980 0.5659 0.5063 0.5063 0.4769 0.0904 0.4074 0.4074 0.3680 0.3437 0.1726 0.1674 0.1652 0.1849 0.2013 0.2154 0.3152 0.3019 0.2964 0.2785 0.2717 0.2531 0.2493 0.2431 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.75392669 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399752.52345359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23287603 PAW double counting = 61967.11220773 -60346.67818203 entropy T*S EENTRO = 0.00234813 eigenvalues EBANDS = -2629.18210808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42837825 eV energy without entropy = -417.43072639 energy(sigma->0) = -417.42916097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8885 total energy-change (2. order) :-0.2515210E-02 (-0.7441012E-05) number of electron 674.0000015 magnetization -0.0090823 augmentation part 200.1639580 magnetization 0.0052761 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.199701 electrons x Angstroem Tr[quadrupol] -14398.624771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction 9.577544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29628E-02 rms(broyden)= 0.29624E-02 rms(prec ) = 0.31419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 17.4853 9.3087 2.4892 2.4892 2.8833 2.8833 2.3135 2.3135 1.3434 1.2145 1.0665 1.0665 0.7757 0.7757 0.7718 0.7718 0.7820 0.6928 0.5669 0.5369 0.5369 0.4974 0.0904 0.4353 0.4147 0.3673 0.3673 0.1726 0.1674 0.1652 0.1852 0.2010 0.2148 0.3285 0.3177 0.3012 0.2953 0.2716 0.2754 0.2529 0.2475 0.2430 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22855944 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399754.42576558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23277211 PAW double counting = 61966.78311356 -60346.35021649 entropy T*S EENTRO = 0.00236913 eigenvalues EBANDS = -2623.75573249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43089346 eV energy without entropy = -417.43326259 energy(sigma->0) = -417.43168317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8123 total energy-change (2. order) :-0.1268161E-02 (-0.4181700E-05) number of electron 674.0000015 magnetization 0.0031078 augmentation part 200.1637513 magnetization 0.0094574 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.195474 electrons x Angstroem Tr[quadrupol] -14398.576213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001118 eV added-field ion interaction 7.625184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20860E-02 rms(broyden)= 0.20857E-02 rms(prec ) = 0.22242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 17.6727 9.9826 3.2695 2.4542 2.4542 2.7317 2.3298 2.3298 1.3997 1.3997 1.0741 1.0741 0.8261 0.8261 0.7833 0.7833 0.7917 0.6888 0.5731 0.5356 0.5356 0.5200 0.0864 0.4278 0.4168 0.3824 0.3602 0.3602 0.1724 0.1674 0.1652 0.1847 0.2010 0.2145 0.3206 0.3153 0.3001 0.2956 0.2716 0.2740 0.2528 0.2454 0.2431 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27624765 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399755.38396215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23322943 PAW double counting = 61966.40126691 -60345.96570522 entropy T*S EENTRO = 0.00236019 eigenvalues EBANDS = -2620.84960529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43216163 eV energy without entropy = -417.43452182 energy(sigma->0) = -417.43294836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7203 total energy-change (2. order) :-0.7075646E-03 (-0.1912102E-05) number of electron 674.0000015 magnetization -0.0033007 augmentation part 200.1637525 magnetization -0.0016752 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.193743 electrons x Angstroem Tr[quadrupol] -14398.531557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction 6.401555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11925E-02 rms(broyden)= 0.11920E-02 rms(prec ) = 0.14942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 14.2118 8.0806 3.1746 2.3197 2.3197 2.6440 2.1494 2.1494 1.1335 1.1335 0.8054 0.8054 1.0005 1.0005 0.7434 0.6343 0.6343 0.5522 0.5522 0.5795 0.0732 0.5383 0.4062 0.3681 0.3681 0.1651 0.1673 0.1727 0.1843 0.3444 0.3137 0.3037 0.2942 0.2385 0.2457 0.2457 0.2419 0.2654 0.2720 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.05263838 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399755.75390828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23353112 PAW double counting = 61966.03356845 -60345.59505660 entropy T*S EENTRO = 0.00234029 eigenvalues EBANDS = -2619.25998941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43286919 eV energy without entropy = -417.43520948 energy(sigma->0) = -417.43364929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7049 total energy-change (2. order) :-0.6651675E-03 (-0.1563867E-05) number of electron 674.0000015 magnetization -0.0076731 augmentation part 200.1639618 magnetization -0.0058073 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.192052 electrons x Angstroem Tr[quadrupol] -14398.839873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001079 eV added-field ion interaction 12.075736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11336E-02 rms(broyden)= 0.11333E-02 rms(prec ) = 0.14252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 14.2188 8.5493 3.2442 2.3303 2.3303 2.6678 2.1911 2.1911 1.3415 1.1295 1.0458 1.0458 0.7997 0.7997 0.7671 0.6645 0.6645 0.6180 0.5426 0.5426 0.5409 0.0728 0.4243 0.3945 0.3683 0.3562 0.1651 0.1673 0.1727 0.1842 0.3382 0.3121 0.2988 0.2932 0.2643 0.2716 0.2716 0.2382 0.2454 0.2454 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.72683940 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.13316998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23351387 PAW double counting = 61965.98033228 -60345.54170982 entropy T*S EENTRO = 0.00234857 eigenvalues EBANDS = -2624.55569553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43353436 eV energy without entropy = -417.43588292 energy(sigma->0) = -417.43431721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6662 total energy-change (2. order) :-0.5045955E-03 (-0.8714619E-06) number of electron 674.0000015 magnetization -0.0068768 augmentation part 200.1640527 magnetization -0.0046378 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.190591 electrons x Angstroem Tr[quadrupol] -14398.967022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction 14.258505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10128E-02 rms(broyden)= 0.10124E-02 rms(prec ) = 0.12456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 14.3224 8.6312 3.3149 2.3141 2.3141 2.7033 2.2176 2.2176 1.8237 1.0618 1.0618 0.8038 0.8038 0.9738 0.9408 0.7092 0.6546 0.6546 0.0727 0.5215 0.5215 0.5642 0.5191 0.4048 0.1650 0.1672 0.1728 0.1844 0.3748 0.3673 0.3474 0.3159 0.3085 0.2384 0.2449 0.2449 0.2418 0.2953 0.2638 0.2770 0.2703 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90962430 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.40801982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23367405 PAW double counting = 61966.08386453 -60345.64595668 entropy T*S EENTRO = 0.00235275 eigenvalues EBANDS = -2626.46358493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43403895 eV energy without entropy = -417.43639170 energy(sigma->0) = -417.43482320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5081 total energy-change (2. order) :-0.3046441E-03 (-0.4671324E-06) number of electron 674.0000015 magnetization -0.0028261 augmentation part 200.1640819 magnetization -0.0009389 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.189829 electrons x Angstroem Tr[quadrupol] -14399.030845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001054 eV added-field ion interaction 15.334214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72230E-03 rms(broyden)= 0.72186E-03 rms(prec ) = 0.86947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 14.4912 8.6692 3.4634 2.3241 2.3241 2.7357 2.4762 2.1623 2.1623 1.0773 1.0773 0.9970 0.9970 0.8091 0.8091 0.7447 0.6400 0.6400 0.5257 0.5257 0.5760 0.5314 0.0714 0.4226 0.3964 0.3692 0.3567 0.1651 0.1672 0.1727 0.1844 0.3390 0.3161 0.3003 0.2946 0.2714 0.2732 0.2634 0.2384 0.2474 0.2474 0.2439 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.98534156 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.57603609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23381698 PAW double counting = 61966.13960986 -60345.70192806 entropy T*S EENTRO = 0.00234913 eigenvalues EBANDS = -2627.37150384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43434360 eV energy without entropy = -417.43669273 energy(sigma->0) = -417.43512664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5101 total energy-change (2. order) :-0.2195297E-03 (-0.3964655E-06) number of electron 674.0000015 magnetization -0.0015222 augmentation part 200.1640385 magnetization -0.0007020 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.189303 electrons x Angstroem Tr[quadrupol] -14399.036698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 15.291750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33165E-03 rms(broyden)= 0.33070E-03 rms(prec ) = 0.41538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 14.4028 8.7175 3.7588 2.3479 2.3479 2.6150 2.6150 2.2863 2.0771 1.0744 1.0744 1.0849 1.0849 0.8141 0.8141 0.7528 0.6300 0.6300 0.5378 0.5378 0.5756 0.5657 0.5267 0.0696 0.4267 0.3929 0.3705 0.1651 0.1672 0.1727 0.1844 0.3487 0.3286 0.3104 0.2980 0.2917 0.2648 0.2714 0.2719 0.2383 0.2488 0.2471 0.2445 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.94288347 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.74593736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23410580 PAW double counting = 61966.16423837 -60345.72631727 entropy T*S EENTRO = 0.00234918 eigenvalues EBANDS = -2627.15989218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43456313 eV energy without entropy = -417.43691231 energy(sigma->0) = -417.43534619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3950 total energy-change (2. order) :-0.9941059E-04 (-0.1435362E-06) number of electron 674.0000015 magnetization -0.0024934 augmentation part 200.1639566 magnetization -0.0019922 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.189011 electrons x Angstroem Tr[quadrupol] -14399.012609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001045 eV added-field ion interaction 14.704214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19908E-03 rms(broyden)= 0.19751E-03 rms(prec ) = 0.22510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 10.5185 4.9789 3.9032 2.5397 2.5397 1.6728 1.6728 1.9352 1.6986 1.1559 0.7696 0.7696 0.9288 0.9288 0.9137 0.9137 0.6876 0.6213 0.6213 0.0645 0.5387 0.4773 0.4181 0.3918 0.3758 0.3609 0.1830 0.1650 0.1672 0.3193 0.3216 0.2968 0.2935 0.2300 0.2714 0.2717 0.2409 0.2438 0.2491 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35535103 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.88245632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23441045 PAW double counting = 61966.18867493 -60345.75079967 entropy T*S EENTRO = 0.00234675 eigenvalues EBANDS = -2626.43619658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43466254 eV energy without entropy = -417.43700929 energy(sigma->0) = -417.43544479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3537 total energy-change (2. order) :-0.6381919E-04 (-0.9243094E-07) number of electron 674.0000015 magnetization -0.0006185 augmentation part 200.1639409 magnetization 0.0001013 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.188740 electrons x Angstroem Tr[quadrupol] -14398.988057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 14.119988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19914E-03 rms(broyden)= 0.19759E-03 rms(prec ) = 0.22231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 10.5108 4.9748 4.0538 2.6107 2.6107 1.7130 1.7130 1.9183 1.7879 1.2978 0.7785 0.7785 0.9070 0.9070 0.9536 0.9224 0.6828 0.6828 0.6018 0.0647 0.5203 0.5060 0.1830 0.1671 0.1650 0.4088 0.4088 0.3954 0.3666 0.3493 0.2287 0.3194 0.3129 0.2970 0.2902 0.2715 0.2715 0.2409 0.2436 0.2478 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.77112797 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399756.99239892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23450828 PAW double counting = 61966.17234935 -60345.73460736 entropy T*S EENTRO = 0.00234857 eigenvalues EBANDS = -2625.74206110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43472636 eV energy without entropy = -417.43707493 energy(sigma->0) = -417.43550921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3504 total energy-change (2. order) :-0.3578413E-04 (-0.7348997E-07) number of electron 674.0000015 magnetization -0.0010332 augmentation part 200.1639160 magnetization -0.0006820 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.188605 electrons x Angstroem Tr[quadrupol] -14398.961613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction 13.547224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17258E-03 rms(broyden)= 0.17078E-03 rms(prec ) = 0.20720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 10.5763 4.8661 4.1842 2.6594 2.6594 1.7771 1.7771 1.9982 1.9982 1.2804 1.0953 0.9340 0.9340 0.7774 0.7774 0.9122 0.8277 0.6832 0.5819 0.5513 0.5513 0.0647 0.4352 0.4181 0.4016 0.1671 0.1650 0.1826 0.3714 0.3572 0.2078 0.3239 0.3192 0.2516 0.2516 0.2397 0.2438 0.2438 0.2970 0.2901 0.2717 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.19836528 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399757.06532535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23468408 PAW double counting = 61966.17067998 -60345.73297005 entropy T*S EENTRO = 0.00234627 eigenvalues EBANDS = -2625.09654921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43476214 eV energy without entropy = -417.43710841 energy(sigma->0) = -417.43554423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3098 total energy-change (2. order) :-0.4330897E-04 (-0.4883366E-07) number of electron 674.0000015 magnetization -0.0006057 augmentation part 200.1639204 magnetization -0.0002212 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.188480 electrons x Angstroem Tr[quadrupol] -14398.962275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001039 eV added-field ion interaction 13.538235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13538E-03 rms(broyden)= 0.13308E-03 rms(prec ) = 0.16246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 10.5621 5.5011 4.1817 2.7966 2.7966 1.7045 1.7045 2.2361 1.9294 1.5689 1.1752 0.8120 0.8120 0.9542 0.8903 0.8903 0.8310 0.7249 0.6810 0.0616 0.5908 0.5351 0.5351 0.4163 0.4017 0.1650 0.1670 0.1771 0.1845 0.3868 0.3690 0.3463 0.3192 0.2341 0.2419 0.2433 0.2522 0.2484 0.3094 0.2970 0.2900 0.2717 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.18937775 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399757.09524387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23465738 PAW double counting = 61966.13445541 -60345.69674547 entropy T*S EENTRO = 0.00235000 eigenvalues EBANDS = -2625.05766350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43480545 eV energy without entropy = -417.43715545 energy(sigma->0) = -417.43558878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3166 total energy-change (2. order) :-0.2902275E-04 (-0.4506132E-07) number of electron 674.0000015 magnetization 0.0002082 augmentation part 200.1639143 magnetization 0.0004735 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.188449 electrons x Angstroem Tr[quadrupol] -14398.933860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001039 eV added-field ion interaction 12.973713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11192E-03 rms(broyden)= 0.10913E-03 rms(prec ) = 0.13912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 10.6300 6.1254 4.1673 2.8022 2.8022 2.3326 1.6330 1.6330 1.8535 1.8535 1.1742 0.9022 0.9022 0.9525 0.7996 0.7996 0.8600 0.8176 0.6897 0.5829 0.5274 0.5274 0.0616 0.4161 0.3984 0.3984 0.3751 0.1671 0.1650 0.1780 0.1849 0.3550 0.3320 0.3158 0.2270 0.2975 0.2972 0.2897 0.2716 0.2716 0.2401 0.2503 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.62485650 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399757.11509092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23468972 PAW double counting = 61966.12152051 -60345.68379803 entropy T*S EENTRO = 0.00234744 eigenvalues EBANDS = -2624.47336656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43483447 eV energy without entropy = -417.43718191 energy(sigma->0) = -417.43561695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2363 total energy-change (2. order) :-0.4126865E-05 (-0.8648170E-08) number of electron 674.0000015 magnetization 0.0002082 augmentation part 200.1639143 magnetization 0.0004735 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.188394 electrons x Angstroem Tr[quadrupol] -14398.934540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001038 eV added-field ion interaction 12.969972 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.62111511 Ewald energy TEWEN = 349919.90337355 -Hartree energ DENC = -399757.13900872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23476100 PAW double counting = 61966.11758676 -60345.67987380 entropy T*S EENTRO = 0.00234902 eigenvalues EBANDS = -2624.44577483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43483860 eV energy without entropy = -417.43718762 energy(sigma->0) = -417.43562161 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0004 2 -73.9992 3 -74.0014 4 -73.9972 5 -73.9944 6 -73.9795 7 -73.9974 8 -73.9943 9 -73.9809 10 -73.9950 11 -73.9977 12 -73.9964 13 -73.9804 14 -73.9944 15 -73.9945 16 -73.9783 17 -74.5092 18 -74.5018 19 -74.5103 20 -74.4947 21 -74.5075 22 -74.4955 23 -74.5032 24 -74.4739 25 -74.5079 26 -74.5107 27 -74.4962 28 -74.4802 29 -74.5227 30 -74.5176 31 -74.4761 32 -74.5184 33 -74.4801 34 -74.4727 35 -74.4935 36 -74.4833 37 -74.4804 38 -74.4859 39 -74.4865 40 -74.4801 41 -74.4805 42 -74.4893 43 -74.4865 44 -74.4856 45 -74.4836 46 -74.4898 47 -74.4855 48 -74.4778 49 -74.0198 50 -73.9537 51 -74.2909 52 -73.9616 53 -73.9556 54 -73.9762 55 -73.9504 56 -73.9916 57 -73.9552 58 -73.9559 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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) -37.67069 E6 (eV) : -19.9032 E8 (eV) : -17.7675 % 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 385517.14397384756.15637************ -196.83344 339.24942 154.20661 Hartree395665.89672395072.06299************ -74.60750 226.05463 184.33484 E(xc) -2991.35380 -2992.09308 -3010.78743 -0.50142 0.42627 -0.19370 Local ************************799157.59572 244.02771 -557.99738 -348.84142 n-local 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-.163E+01 -.240E-04 -.232E-03 0.971E-03 ----------------------------------------------------------------------------------------------- -.139E+02 0.264E+01 0.327E+02 -.341E-12 -.171E-12 0.000E+00 0.139E+02 -.264E+01 -.326E+02 -.452E-03 -.528E-03 -.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08752 6.40146 29.04732 -0.007565 0.007352 -0.163205 9.70172 8.80172 29.04731 -0.001329 -0.004319 -0.165645 8.31595 6.40143 29.04747 0.005237 0.007573 -0.161786 6.93002 8.80176 29.04690 -0.002823 0.004377 -0.193097 12.47310 4.00084 29.04698 -0.007358 -0.002745 -0.151219 11.08693 1.60025 29.04657 -0.016528 -0.002871 -0.191105 9.70167 4.00099 29.04684 -0.001840 -0.002752 -0.190264 2.77215 1.60042 29.04701 -0.008329 0.002137 -0.155289 15.24519 8.80234 29.04687 -0.002990 0.018015 -0.185071 13.85928 6.40186 29.04713 -0.004773 0.011542 -0.152138 12.47348 8.80182 29.04680 0.000624 0.004841 -0.187178 5.54423 6.40173 29.04738 0.000357 0.010880 -0.152553 8.31638 1.60034 29.04670 0.013076 -0.004457 -0.190828 6.93039 4.00092 29.04733 0.007114 -0.000001 -0.153693 5.54452 1.60038 29.04711 0.005271 -0.003764 -0.153032 4.15833 4.00103 29.04657 -0.004023 0.002151 -0.170997 12.47317 7.20084 2.26799 -0.002011 -0.022599 0.111297 11.08783 4.80140 2.26785 0.014506 0.002570 0.104383 9.70171 7.20123 2.26906 0.003129 -0.008039 0.153703 2.77362 4.79989 2.27062 0.036485 -0.035241 0.211205 5.54364 0.00015 2.26784 -0.014256 -0.005677 0.106860 4.15768 2.40202 2.27010 -0.016472 0.033159 0.194607 2.77282 0.00026 2.26764 0.016322 0.001491 0.095632 1.38850 2.40166 2.26914 0.074258 0.034573 0.159219 8.31598 4.80156 2.26779 0.005215 0.007228 0.096548 6.93039 7.20130 2.26785 0.010051 -0.003558 0.103951 5.54257 4.80016 2.26997 -0.040286 -0.027092 0.173524 4.15817 7.19947 2.26872 -0.001424 -0.066170 0.129866 9.70210 2.39977 2.26778 0.019756 -0.020016 0.104022 8.31634 0.00062 2.26790 0.010987 0.006103 0.103488 6.92842 2.40125 2.26850 -0.053948 0.019040 0.123450 11.08726 0.00063 2.26772 0.004453 0.010207 0.091167 5.53447 3.19841 4.53449 0.007645 0.001918 0.049086 4.16039 5.58838 4.54053 0.003345 0.004488 0.055641 2.78545 3.20209 4.54811 -0.003247 -0.002364 0.052124 12.47415 5.59693 4.52245 0.000227 -0.002525 0.062729 6.93612 0.79658 4.51615 -0.000406 0.005111 0.057367 11.09199 7.99632 4.52031 0.006118 0.006745 0.050480 4.15966 0.79136 4.51993 0.000790 0.005842 0.062958 13.86454 7.99722 4.51541 0.001875 0.000964 0.056479 9.70330 5.59339 4.52381 0.000289 -0.009256 0.049723 8.32237 3.18940 4.51028 -0.007383 0.001168 0.059284 6.93440 5.60008 4.51684 -0.001945 -0.007339 0.061438 11.09252 3.19326 4.51584 -0.002682 -0.001617 0.060595 8.31636 7.99610 4.52180 -0.008683 0.005548 0.050609 1.38638 0.79753 4.51530 -0.000979 0.002055 0.055307 5.54258 8.00003 4.51335 -0.002315 -0.001265 0.056756 9.70425 0.79474 4.52674 0.001692 0.003854 0.047773 6.95816 3.98644 6.78307 -0.009481 0.005548 -0.009246 5.55730 1.56525 6.81259 -0.006533 0.015520 -0.001316 4.16077 3.98133 6.88154 0.005407 -0.002985 -0.107483 8.32373 1.58494 6.83301 -0.000644 0.004029 -0.010782 5.55984 6.40847 6.81138 -0.007501 -0.020592 0.005516 15.24906 8.79119 6.82625 0.003065 0.006018 -0.019842 13.85197 6.40473 6.81932 0.007699 -0.012230 -0.010229 12.47943 8.78772 6.82332 -0.003310 0.000431 -0.021061 2.76691 1.56644 6.81492 0.008818 0.015839 -0.002410 12.45550 3.99088 6.81909 0.015906 -0.002018 -0.011093 11.08988 1.58742 6.82567 -0.006345 -0.003280 -0.013904 9.70914 3.98807 6.82802 -0.005983 0.003277 -0.016355 9.70592 8.78245 6.82451 -0.004834 0.001141 -0.020857 8.32401 6.39100 6.83684 -0.005856 -0.006485 0.001680 6.93353 8.78824 6.82275 0.001981 -0.002383 -0.022617 11.08765 6.39089 6.82707 -0.001345 -0.001650 -0.021319 7.21565 3.37973 9.61633 0.152500 -0.057989 -0.093188 7.21590 4.89607 9.24302 0.250071 0.229888 -0.425356 5.17714 4.13809 9.39210 -0.092185 0.016624 -0.106641 3.78265 4.89902 9.32214 -0.047445 0.031520 0.044672 6.76107 4.22856 9.80136 -0.576474 -0.122053 -1.286971 4.21578 4.04720 9.11754 -0.223949 -0.048100 0.033365 8.47933 4.47565 11.73034 -0.205567 0.419594 0.281503 6.43876 5.72630 12.51916 0.228695 0.297993 -0.458081 7.03548 4.53282 11.94480 0.488084 -0.754922 2.057848 ----------------------------------------------------------------------------------- total drift: 0.000449 0.000371 0.000076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1055313698 eV energy without entropy= -455.1078803930 energy(sigma->0) = -455.10631438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.797 5 0.376 0.216 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.116 66 1.148 0.634 0.350 2.132 67 1.139 0.721 0.336 2.197 68 1.169 0.624 0.350 2.142 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.526 0.690 0.112 1.328 -------------------------------------------------- tot 29.46 21.53 462.36 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 0.000 0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 0.000 0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6181.762 User time (sec): 5103.708 System time (sec): 1078.054 Elapsed time (sec): 6188.075 Maximum memory used (kb): 220300. Average memory used (kb): N/A Minor page faults: 148996 Major page faults: 0 Voluntary context switches: 3709