vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 22:15:30 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- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 18 2.77 17 2.77 19 2.77 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 19 2.77 23 2.77 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 19 2.77 25 2.77 26 2.77 4 0.167 0.917 1.000- 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.77 5 0.917 0.417 1.000- 1 2.77 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 24 2.77 20 2.77 18 2.78 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 8 2.77 5 2.77 7 2.77 24 2.77 29 2.77 32 2.77 7 0.667 0.417 1.000- 14 2.77 3 2.77 5 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77 29 2.77 8 0.167 0.167 1.000- 2 2.77 4 2.77 6 2.77 5 2.77 15 2.77 16 2.77 22 2.77 24 2.77 23 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 10 2.77 4 2.77 12 2.77 11 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 28 2.77 20 2.77 17 2.77 11 0.667 0.917 1.000- 10 2.77 15 2.77 1 2.77 2 2.77 13 2.77 9 2.77 17 2.77 21 2.77 30 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 16 2.77 9 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 15 2.77 11 2.77 14 2.77 7 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 3 2.77 7 2.77 15 2.77 16 2.77 13 2.77 12 2.77 31 2.77 25 2.77 27 2.78 15 0.417 0.167 1.000- 11 2.77 13 2.77 2 2.77 14 2.77 16 2.77 8 2.77 21 2.77 31 2.77 22 2.77 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 22 2.77 20 2.77 27 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 28 2.77 30 2.77 20 2.77 11 2.77 1 2.77 10 2.77 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 19 2.77 17 2.77 25 2.77 24 2.77 20 2.77 29 2.77 7 2.77 1 2.77 5 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77 21 2.77 3 2.77 2 2.77 1 2.77 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 28 2.77 24 2.77 18 2.77 17 2.77 16 2.77 10 2.77 5 2.77 34 2.78 35 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 17 2.77 23 2.77 19 2.77 31 2.77 30 2.77 22 2.77 2 2.77 11 2.77 15 2.77 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77 23 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 19 2.77 26 2.77 21 2.77 24 2.77 22 2.77 32 2.77 4 2.77 2 2.77 8 2.77 24 0.000 0.250 0.078- 44 2.75 46 2.76 20 2.77 29 2.77 22 2.77 23 2.77 32 2.77 18 2.77 6 2.77 5 2.77 8 2.77 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 27 2.77 29 2.77 3 2.77 7 2.77 14 2.77 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 27 2.77 32 2.77 4 2.77 3 2.77 12 2.77 27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 16 2.77 12 2.77 14 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 32 2.77 30 2.77 17 2.77 26 2.77 9 2.77 12 2.77 10 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 24 2.77 48 2.77 25 2.77 18 2.77 13 2.77 6 2.77 7 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 32 2.77 29 2.77 31 2.77 28 2.77 21 2.77 17 2.77 13 2.77 9 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.76 29 2.77 27 2.77 21 2.77 30 2.77 22 2.77 25 2.77 13 2.77 14 2.77 15 2.77 33 2.78 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 30 2.77 29 2.77 28 2.77 24 2.77 26 2.77 23 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.78 31 2.78 49 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 36 2.77 43 2.77 27 2.77 20 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.80 51 2.84 35 0.085 0.334 0.156- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 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 2.81 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.82 56 2.82 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 2.77 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.155- 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 2.80 50 2.80 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.77 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 44 2.77 49 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 42 2.78 49 2.79 53 2.80 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 2.82 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 41 2.77 47 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 2.82 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.81 49 0.420 0.415 0.234- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 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 2.80 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 2.82 42 2.82 53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 55 2.80 43 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 53 2.80 34 2.80 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 2.82 57 0.168 0.163 0.235- 63 2.75 59 2.76 61 2.76 51 2.79 50 2.79 46 2.79 39 2.80 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.82 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 59 2.77 61 2.77 45 2.80 47 2.81 46 2.82 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 2.81 38 2.81 65 0.474 0.352 0.331- 69 0.98 66 1.55 67 2.18 66 0.395 0.509 0.319- 69 0.97 65 1.55 67 2.17 49 2.64 67 0.251 0.431 0.323- 70 0.99 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 66 0.97 65 0.98 70 0.171 0.421 0.314- 68 0.98 67 0.99 71 0.533 0.465 0.403- 72 0.279 0.599 0.432- 73 0.398 0.471 0.409- 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 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666765380 0.666707710 0.999974920 0.416736780 0.916735960 0.999977980 0.416743100 0.666701580 0.999981030 0.166759760 0.916705720 0.999996160 0.916725790 0.416714540 0.999941220 0.916735260 0.166684390 0.999976510 0.666732500 0.416736500 0.999989010 0.166752650 0.166688520 0.999947730 0.916746640 0.916734750 0.999983770 0.916740100 0.666747890 0.999951200 0.666746430 0.916714030 0.999982570 0.166745830 0.666731350 0.999965280 0.666766790 0.166705270 0.999982620 0.416767230 0.416715010 0.999963420 0.416776340 0.166708710 0.999950830 0.166761370 0.416722640 0.999947950 0.750048870 0.750054940 0.077974000 0.750038990 0.500087120 0.077975980 0.500063330 0.750052690 0.077968930 0.000109000 0.500026550 0.077962030 0.500064270 0.000054510 0.077971890 0.250034450 0.250106720 0.077959560 0.250074750 0.000040350 0.077977850 0.000056930 0.250051700 0.077961570 0.500050790 0.500091090 0.077986060 0.250093970 0.750040120 0.077979630 0.250035650 0.500030450 0.077984650 0.000079150 0.750030930 0.077984960 0.750076560 0.250004050 0.077974600 0.750086910 0.000070250 0.077980930 0.500065200 0.250059000 0.077981970 0.000019510 0.000054390 0.077989310 0.332647880 0.333130520 0.156002060 0.084277320 0.582008720 0.156205980 0.084526180 0.333518650 0.156450240 0.833700580 0.582942710 0.155572840 0.584176770 0.082960370 0.155367870 0.584075240 0.832811330 0.155517420 0.334015250 0.082426260 0.155484460 0.834112000 0.832914420 0.155347170 0.583944090 0.582600810 0.155640840 0.584608740 0.332191880 0.155170850 0.333860970 0.583271500 0.155393510 0.834254020 0.332597660 0.155350860 0.333775280 0.832790250 0.155571140 0.083550760 0.083069710 0.155338680 0.083362250 0.833211130 0.155280140 0.833937220 0.082773300 0.155745720 0.420082840 0.415194810 0.233527220 0.419830360 0.162971830 0.234477180 0.168010120 0.414658660 0.236935500 0.668291600 0.165062750 0.235193440 0.167795320 0.667500660 0.234445070 0.917655180 0.915586440 0.234973420 0.915883370 0.667086380 0.234724080 0.668035280 0.915241380 0.234870890 0.168037230 0.163100600 0.234550090 0.915620360 0.415665770 0.234706560 0.917658120 0.165346720 0.234942190 0.668118580 0.415354880 0.235027520 0.418152580 0.914694790 0.234910930 0.418032040 0.665652030 0.235316570 0.167762650 0.915309740 0.234856110 0.667306970 0.665624400 0.235000720 0.474091420 0.351787190 0.331303280 0.395237270 0.508830820 0.318623610 0.251428090 0.430672290 0.323416300 0.086151360 0.509614070 0.320854310 0.390490680 0.441095580 0.338311820 0.170573380 0.421198200 0.313808960 0.533265930 0.465332610 0.403383320 0.279201210 0.599309170 0.432280400 0.397627410 0.470898990 0.408775990 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 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66676538 0.66670771 0.99997492 0.41673678 0.91673596 0.99997798 0.41674310 0.66670158 0.99998103 0.16675976 0.91670572 0.99999616 0.91672579 0.41671454 0.99994122 0.91673526 0.16668439 0.99997651 0.66673250 0.41673650 0.99998901 0.16675265 0.16668852 0.99994773 0.91674664 0.91673475 0.99998377 0.91674010 0.66674789 0.99995120 0.66674643 0.91671403 0.99998257 0.16674583 0.66673135 0.99996528 0.66676679 0.16670527 0.99998262 0.41676723 0.41671501 0.99996342 0.41677634 0.16670871 0.99995083 0.16676137 0.41672264 0.99994795 0.75004887 0.75005494 0.07797400 0.75003899 0.50008712 0.07797598 0.50006333 0.75005269 0.07796893 0.00010900 0.50002655 0.07796203 0.50006427 0.00005451 0.07797189 0.25003445 0.25010672 0.07795956 0.25007475 0.00004035 0.07797785 0.00005693 0.25005170 0.07796157 0.50005079 0.50009109 0.07798606 0.25009397 0.75004012 0.07797963 0.25003565 0.50003045 0.07798465 0.00007915 0.75003093 0.07798496 0.75007656 0.25000405 0.07797460 0.75008691 0.00007025 0.07798093 0.50006520 0.25005900 0.07798197 0.00001951 0.00005439 0.07798931 0.33264788 0.33313052 0.15600206 0.08427732 0.58200872 0.15620598 0.08452618 0.33351865 0.15645024 0.83370058 0.58294271 0.15557284 0.58417677 0.08296037 0.15536787 0.58407524 0.83281133 0.15551742 0.33401525 0.08242626 0.15548446 0.83411200 0.83291442 0.15534717 0.58394409 0.58260081 0.15564084 0.58460874 0.33219188 0.15517085 0.33386097 0.58327150 0.15539351 0.83425402 0.33259766 0.15535086 0.33377528 0.83279025 0.15557114 0.08355076 0.08306971 0.15533868 0.08336225 0.83321113 0.15528014 0.83393722 0.08277330 0.15574572 0.42008284 0.41519481 0.23352722 0.41983036 0.16297183 0.23447718 0.16801012 0.41465866 0.23693550 0.66829160 0.16506275 0.23519344 0.16779532 0.66750066 0.23444507 0.91765518 0.91558644 0.23497342 0.91588337 0.66708638 0.23472408 0.66803528 0.91524138 0.23487089 0.16803723 0.16310060 0.23455009 0.91562036 0.41566577 0.23470656 0.91765812 0.16534672 0.23494219 0.66811858 0.41535488 0.23502752 0.41815258 0.91469479 0.23491093 0.41803204 0.66565203 0.23531657 0.16776265 0.91530974 0.23485611 0.66730697 0.66562440 0.23500072 0.47409142 0.35178719 0.33130328 0.39523727 0.50883082 0.31862361 0.25142809 0.43067229 0.32341630 0.08615136 0.50961407 0.32085431 0.39049068 0.44109558 0.33831182 0.17057338 0.42119820 0.31380896 0.53326593 0.46533261 0.40338332 0.27920121 0.59930917 0.43228040 0.39762741 0.47089899 0.40877599 position of ions in cartesian coordinates (Angst): 11.08822194 6.40141878 29.05168138 9.70219896 8.80207429 29.05177028 8.31621594 6.40135992 29.05185889 6.93056111 8.80178393 29.05229845 12.47368337 4.00110010 29.05070231 11.08775873 1.60042635 29.05172757 9.70215450 4.00131094 29.05209072 2.77279943 1.60046600 29.05089144 15.24575156 8.80206267 29.05193849 13.85988940 6.40180457 29.05099225 12.47390938 8.80186372 29.05190363 5.54468624 6.40164576 29.05140131 8.31649905 1.60062683 29.05190508 6.93069542 4.00110461 29.05134727 5.54489900 1.60065986 29.05098150 4.15894775 4.00117787 29.05089783 12.47360887 7.20168030 2.26533262 11.08781522 4.80160501 2.26539014 9.70203171 7.20165869 2.26518532 2.77308065 4.80102345 2.26498486 5.54446472 0.00052338 2.26527132 4.15856104 2.40140894 2.26491310 2.77277742 0.00038742 2.26544447 1.38678027 2.40088066 2.26497150 8.31624305 4.80164313 2.26568299 6.93057674 7.20153800 2.26549618 5.54401404 4.80106089 2.26564203 4.15863649 7.20144976 2.26565103 9.70190876 2.40042315 2.26535005 8.31652798 0.00067451 2.26553395 6.93036242 2.40095075 2.26556417 0.00051781 0.00052223 2.26577741 5.53472616 3.19856503 4.53223581 4.16071046 5.58817829 4.53816018 2.78597726 3.20229167 4.54525652 12.47466872 5.59714603 4.51976593 6.93659609 0.79654707 4.51381106 11.09223174 7.99626884 4.51815585 4.16011952 0.79141879 4.51719828 13.86493577 7.99725866 4.51320968 9.70374819 5.59386326 4.52174150 8.32298771 3.18955264 4.50808716 6.93481958 5.60030292 4.51455597 11.09302938 3.19344876 4.51331688 8.31706426 7.99606644 4.51971655 1.38681170 0.79759690 4.51296302 5.54309317 8.00010754 4.51126229 9.70462821 0.79475091 4.52478851 6.95902810 3.98650835 6.78452854 5.55804341 1.56478006 6.81212717 4.16135095 3.98136049 6.88354729 8.32429923 1.58485611 6.83293625 5.56058647 6.40903232 6.81119430 15.24945886 8.79103713 6.82654414 13.85226732 6.40505459 6.81930021 12.48003517 8.78772402 6.82356540 2.76715198 1.56601645 6.81424538 12.45561377 3.99103029 6.81879121 11.09057508 1.58758266 6.82563683 9.70986289 3.98804527 6.82811587 9.70658067 8.78247592 6.82472865 8.32468817 6.39128263 6.83651347 6.93394150 8.78838038 6.82313600 11.08822122 6.39101734 6.82733727 7.20631886 3.37769774 9.62515873 7.20263429 4.88555797 9.25678376 5.17496839 4.13511595 9.39602295 3.78017163 4.89307837 9.32159097 6.77452241 4.23519555 9.82877371 4.22602117 4.04415012 9.11690657 8.49181409 4.46790830 11.71925760 6.41771631 5.75428920 12.55878742 7.01886033 4.52135410 11.87592766 -------------------------------------------------------------------------------------------------------- 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) : 0.4218981E+04 (-0.2538469E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14397.551287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627354 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400571.40889117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15886928 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00065624 eigenvalues EBANDS = 2460.34949107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.98052035 eV energy without entropy = 4218.97986411 energy(sigma->0) = 4218.98030160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323430E+04 (-0.3929944E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14397.551287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627354 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400571.40889117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15886928 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00325316 eigenvalues EBANDS = -1863.07688917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.44976930 eV energy without entropy = -104.44651614 energy(sigma->0) = -104.44868491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3215108E+03 (-0.3009362E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14397.551287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627354 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400571.40889117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15886928 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01221675 eigenvalues EBANDS = -2184.60311978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.96052999 eV energy without entropy = -425.97274674 energy(sigma->0) = -425.96460224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8585029E+01 (-0.8445108E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14397.551287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627354 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400571.40889117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15886928 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01652401 eigenvalues EBANDS = -2193.19245627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54555922 eV energy without entropy = -434.56208323 energy(sigma->0) = -434.55106722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2934833E+00 (-0.2927906E+00) number of electron 674.0000015 magnetization 69.8864961 augmentation part 188.3514402 magnetization 53.5857022 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14397.551287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99569E+01 rms(broyden)= 0.99565E+01 rms(prec ) = 0.10031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627354 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400571.40889117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15886928 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01617203 eigenvalues EBANDS = -2193.48558761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83904255 eV energy without entropy = -434.85521458 energy(sigma->0) = -434.84443323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9680 total energy-change (2. order) : 0.4372088E+02 (-0.1060998E+02) number of electron 674.0000016 magnetization 67.5526019 augmentation part 199.9583048 magnetization 50.8764846 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.998781 electrons x Angstroem Tr[quadrupol] -14382.328394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029184 eV added-field ion interaction 6.191954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76521E+01 rms(broyden)= 0.76513E+01 rms(prec ) = 0.83391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 0.7886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.81495091 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399711.61649827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.36698464 PAW double counting = 52055.51739270 -50347.77294073 entropy T*S EENTRO = 0.00110340 eigenvalues EBANDS = -2930.80134930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11815897 eV energy without entropy = -391.11926237 energy(sigma->0) = -391.11852677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.4644524E+03 (-0.4707407E+02) number of electron 674.0000014 magnetization 66.1349559 augmentation part 180.7578311 magnetization 44.9052825 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.358671 electrons x Angstroem Tr[quadrupol] -14398.627466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.584190 eV added-field ion interaction -309.087293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15211E+02 rms(broyden)= 0.15211E+02 rms(prec ) = 0.20767E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5427 0.9453 0.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1042.98069789 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400661.61598870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51303640 PAW double counting = 55331.23848583 -53650.36542976 entropy T*S EENTRO = -0.00822235 eigenvalues EBANDS = -2090.68534552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -855.57056852 eV energy without entropy = -855.56234616 energy(sigma->0) = -855.56782773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) : 0.3622682E+03 (-0.1161300E+02) number of electron 674.0000016 magnetization 62.8738800 augmentation part 195.0198960 magnetization 51.5864736 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.282407 electrons x Angstroem Tr[quadrupol] -14404.828984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048113 eV added-field ion interaction 42.386406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89452E+01 rms(broyden)= 0.89448E+01 rms(prec ) = 0.10068E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 1.3438 0.3366 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.99047428 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400453.44396349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28740467 PAW double counting = 57144.33845083 -55487.08840298 entropy T*S EENTRO = -0.00103145 eigenvalues EBANDS = -2264.75747908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.30234954 eV energy without entropy = -493.30131809 energy(sigma->0) = -493.30200572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.7828981E+02 (-0.7273675E+01) number of electron 674.0000016 magnetization 59.7576606 augmentation part 200.3820063 magnetization 49.7297362 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.696151 electrons x Angstroem Tr[quadrupol] -14380.533026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014178 eV added-field ion interaction -29.240543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58625E+01 rms(broyden)= 0.58623E+01 rms(prec ) = 0.77757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.8067 0.6297 0.3445 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.39746037 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399740.31256030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88063635 PAW double counting = 60355.59086146 -58733.80802632 entropy T*S EENTRO = -0.02497837 eigenvalues EBANDS = -2799.10812646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01253558 eV energy without entropy = -414.98755722 energy(sigma->0) = -415.00420946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.3186732E+02 (-0.3371321E+01) number of electron 674.0000016 magnetization 57.8405393 augmentation part 200.2285932 magnetization 43.5673737 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.328587 electrons x Angstroem Tr[quadrupol] -14406.734248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158633 eV added-field ion interaction -70.017356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38087E+01 rms(broyden)= 0.38086E+01 rms(prec ) = 0.53307E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 1.9232 0.6116 0.6116 0.3244 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.47619178 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400358.36223074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.01835982 PAW double counting = 61500.89601662 -59877.35044753 entropy T*S EENTRO = -0.02128321 eigenvalues EBANDS = -2115.17401539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14521097 eV energy without entropy = -383.12392776 energy(sigma->0) = -383.13811657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.4130963E+01 (-0.1931988E+01) number of electron 674.0000016 magnetization 56.4778759 augmentation part 200.2597602 magnetization 39.1608476 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.857541 electrons x Angstroem Tr[quadrupol] -14415.609921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021514 eV added-field ion interaction -36.019416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37532E+01 rms(broyden)= 0.37526E+01 rms(prec ) = 0.46457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 2.1176 0.5709 0.5709 0.3847 0.1204 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.61125099 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400534.77860281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.80832088 PAW double counting = 61959.20535286 -60337.00954010 entropy T*S EENTRO = 0.00015599 eigenvalues EBANDS = -1968.22338303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.01424754 eV energy without entropy = -379.01440353 energy(sigma->0) = -379.01429953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10042 total energy-change (2. order) : 0.4204967E+01 (-0.6334563E+00) number of electron 674.0000016 magnetization 55.2818722 augmentation part 200.4750660 magnetization 39.8663726 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.161680 electrons x Angstroem Tr[quadrupol] -14409.281998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction -6.791065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27295E+01 rms(broyden)= 0.27293E+01 rms(prec ) = 0.34142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 2.0719 0.6051 0.6051 0.4913 0.4913 0.1202 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86035082 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400390.26246681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53303027 PAW double counting = 62455.45984813 -60839.61253879 entropy T*S EENTRO = -0.00494424 eigenvalues EBANDS = -2129.15475805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80928099 eV energy without entropy = -374.80433675 energy(sigma->0) = -374.80763291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.2753120E+01 (-0.3181372E+00) number of electron 674.0000016 magnetization 54.3861926 augmentation part 200.9210499 magnetization 38.8232873 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.326714 electrons x Angstroem Tr[quadrupol] -14400.685456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003123 eV added-field ion interaction 9.823826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20400E+01 rms(broyden)= 0.20400E+01 rms(prec ) = 0.25651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6409 2.0672 0.7036 0.7036 0.4816 0.4816 0.1203 0.3177 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47288435 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400200.63207000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19848086 PAW double counting = 62175.90643315 -60558.69416186 entropy T*S EENTRO = -0.00298189 eigenvalues EBANDS = -2333.67694351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.05616121 eV energy without entropy = -372.05317933 energy(sigma->0) = -372.05516725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) :-0.3705741E+00 (-0.1515794E+00) number of electron 674.0000016 magnetization 52.3703912 augmentation part 201.0067885 magnetization 36.9194689 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.546100 electrons x Angstroem Tr[quadrupol] -14395.652807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008725 eV added-field ion interaction 18.049833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13108E+01 rms(broyden)= 0.13108E+01 rms(prec ) = 0.14742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 2.0850 0.9004 0.9004 0.4952 0.4952 0.4339 0.1203 0.2725 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.69328959 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400095.49715618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86685396 PAW double counting = 62125.33328713 -60507.98170489 entropy T*S EENTRO = -0.01549991 eigenvalues EBANDS = -2445.19800267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.42673529 eV energy without entropy = -372.41123537 energy(sigma->0) = -372.42156865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.6702752E+01 (-0.1671733E+00) number of electron 674.0000016 magnetization 50.3997843 augmentation part 201.0889084 magnetization 35.0690171 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.799241 electrons x Angstroem Tr[quadrupol] -14388.940001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018688 eV added-field ion interaction 45.493852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14777E+01 rms(broyden)= 0.14776E+01 rms(prec ) = 0.17267E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 1.9885 0.9426 0.9426 0.6361 0.6361 0.3985 0.3985 0.1203 0.2626 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.12734479 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399960.81925128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01407276 PAW double counting = 62198.33191467 -60581.88793217 entropy T*S EENTRO = -0.01533756 eigenvalues EBANDS = -2608.25249624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.12948734 eV energy without entropy = -379.11414979 energy(sigma->0) = -379.12437482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.4003494E+01 (-0.1981333E+00) number of electron 674.0000016 magnetization 47.9081162 augmentation part 200.5168799 magnetization 32.5740226 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.754731 electrons x Angstroem Tr[quadrupol] -14390.426036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016665 eV added-field ion interaction 29.449226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97728E+00 rms(broyden)= 0.97725E+00 rms(prec ) = 0.10593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 1.6005 1.3532 1.3532 0.7407 0.7407 0.5461 0.1203 0.3539 0.3539 0.2741 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.08474254 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400030.77646412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62203747 PAW double counting = 62100.65967593 -60481.22565230 entropy T*S EENTRO = -0.00697364 eigenvalues EBANDS = -2526.86254474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13298118 eV energy without entropy = -383.12600753 energy(sigma->0) = -383.13065663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.5836354E+01 (-0.1965102E+00) number of electron 674.0000016 magnetization 45.8990752 augmentation part 200.2209583 magnetization 31.2628587 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.728495 electrons x Angstroem Tr[quadrupol] -14390.954141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015526 eV added-field ion interaction 24.078382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90925E+00 rms(broyden)= 0.90923E+00 rms(prec ) = 0.95094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 1.8662 1.8662 1.0571 0.7037 0.7037 0.6769 0.3804 0.3804 0.1203 0.2719 0.2379 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.71503731 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400057.80054271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.87412324 PAW double counting = 61998.70653326 -60377.54906411 entropy T*S EENTRO = -0.00545625 eigenvalues EBANDS = -2498.28216339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96933496 eV energy without entropy = -388.96387871 energy(sigma->0) = -388.96751621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.2495382E+01 (-0.6211743E-01) number of electron 674.0000016 magnetization 44.2099248 augmentation part 200.2608625 magnetization 29.9972251 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.881435 electrons x Angstroem Tr[quadrupol] -14388.656570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022729 eV added-field ion interaction 26.503526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63979E+00 rms(broyden)= 0.63978E+00 rms(prec ) = 0.66635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 1.9423 1.9423 0.9478 0.7086 0.7086 0.7775 0.4436 0.4436 0.1203 0.3563 0.2655 0.2427 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.13297789 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400011.93660985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10319438 PAW double counting = 61984.49897910 -60363.84548340 entropy T*S EENTRO = -0.00571776 eigenvalues EBANDS = -2546.78425515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.46471711 eV energy without entropy = -391.45899935 energy(sigma->0) = -391.46281119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.2319208E+01 (-0.4661464E-01) number of electron 674.0000016 magnetization 42.2029259 augmentation part 200.3799275 magnetization 28.7360970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.072473 electrons x Angstroem Tr[quadrupol] -14387.310311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033650 eV added-field ion interaction 51.446951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66169E+00 rms(broyden)= 0.66167E+00 rms(prec ) = 0.70838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.0493 2.0493 0.9343 0.9343 0.7412 0.7412 0.5501 0.4141 0.4141 0.1203 0.2751 0.2751 0.1937 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.06548212 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399965.09186481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.39560470 PAW double counting = 61953.48401316 -60333.29969937 entropy T*S EENTRO = -0.01022753 eigenvalues EBANDS = -2618.69943092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.78392497 eV energy without entropy = -393.77369744 energy(sigma->0) = -393.78051580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2265108E+01 (-0.4365821E-01) number of electron 674.0000016 magnetization 41.3069327 augmentation part 200.4996824 magnetization 28.5348760 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.178588 electrons x Angstroem Tr[quadrupol] -14386.676610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040638 eV added-field ion interaction 67.086813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64540E+00 rms(broyden)= 0.64524E+00 rms(prec ) = 0.68670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 2.0632 2.0632 1.0132 1.0132 0.7322 0.7322 0.5014 0.5014 0.1203 0.3398 0.3398 0.2725 0.1926 0.2260 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.69835641 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399936.60787819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.74896709 PAW double counting = 61883.78160874 -60263.47751039 entropy T*S EENTRO = -0.01595141 eigenvalues EBANDS = -2663.54882298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.04903305 eV energy without entropy = -396.03308164 energy(sigma->0) = -396.04371591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.5977814E+00 (-0.1142033E-01) number of electron 674.0000016 magnetization 35.1781275 augmentation part 200.4019075 magnetization 22.7475587 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.168190 electrons x Angstroem Tr[quadrupol] -14387.235872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039924 eV added-field ion interaction 73.465819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54708E+00 rms(broyden)= 0.54700E+00 rms(prec ) = 0.57728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 2.4276 2.4276 1.2914 1.2914 0.7066 0.7066 0.6376 0.6376 0.3925 0.3925 0.1203 0.3171 0.2580 0.2580 0.1934 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.07807564 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399942.18317101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.29149624 PAW double counting = 61857.75753713 -60237.34520553 entropy T*S EENTRO = -0.01664327 eigenvalues EBANDS = -2664.60110128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.64681440 eV energy without entropy = -396.63017113 energy(sigma->0) = -396.64126664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13629 total energy-change (2. order) :-0.6372886E+01 (-0.2597158E+00) number of electron 674.0000016 magnetization 30.2927987 augmentation part 200.2464366 magnetization 20.0126750 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.186310 electrons x Angstroem Tr[quadrupol] -14385.663143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041172 eV added-field ion interaction 63.986803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66971E+00 rms(broyden)= 0.66969E+00 rms(prec ) = 0.78550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 3.5165 2.4685 1.4508 1.4508 0.7145 0.7145 0.6610 0.6610 0.1203 0.4214 0.4214 0.3691 0.3691 0.2612 0.2612 0.1934 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.59781220 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399924.09590507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.87048530 PAW double counting = 61715.94203824 -60094.74745517 entropy T*S EENTRO = -0.01673607 eigenvalues EBANDS = -2675.94213747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.01970036 eV energy without entropy = -403.00296429 energy(sigma->0) = -403.01412167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13472 total energy-change (2. order) :-0.3702996E+01 (-0.1528166E+00) number of electron 674.0000016 magnetization 25.9744366 augmentation part 200.0261534 magnetization 17.7007388 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.030073 electrons x Angstroem Tr[quadrupol] -14386.337553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031042 eV added-field ion interaction 49.413050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72048E+00 rms(broyden)= 0.72045E+00 rms(prec ) = 0.86280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 4.6800 2.4446 1.5126 1.5126 0.7191 0.7191 0.6913 0.6913 0.4415 0.4415 0.3647 0.3647 0.1203 0.2615 0.2615 0.2097 0.1934 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.03418936 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399942.96922895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.29059391 PAW double counting = 61603.44772090 -59981.37917466 entropy T*S EENTRO = -0.02855088 eigenvalues EBANDS = -2644.49044326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.72269590 eV energy without entropy = -406.69414502 energy(sigma->0) = -406.71317894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12769 total energy-change (2. order) :-0.2446415E+01 (-0.9622846E-01) number of electron 674.0000016 magnetization 25.1677567 augmentation part 199.9006850 magnetization 18.7337487 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.951246 electrons x Angstroem Tr[quadrupol] -14389.161834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026472 eV added-field ion interaction 79.689717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61495E+00 rms(broyden)= 0.61494E+00 rms(prec ) = 0.72794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 4.6849 2.4452 1.5142 1.5142 0.7191 0.7191 0.6909 0.6909 0.4415 0.4415 0.3641 0.3641 0.1203 0.2615 0.2615 0.2097 0.1934 0.1834 0.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.31542521 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399962.14732532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37768080 PAW double counting = 61514.03298833 -59891.38437763 entropy T*S EENTRO = -0.02683357 eigenvalues EBANDS = -2656.70886622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16911071 eV energy without entropy = -409.14227715 energy(sigma->0) = -409.16016619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.6292307E+00 (-0.4816666E-02) number of electron 674.0000016 magnetization 26.7212793 augmentation part 199.8795947 magnetization 20.6977495 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.949622 electrons x Angstroem Tr[quadrupol] -14390.321411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026382 eV added-field ion interaction 96.553656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59880E+00 rms(broyden)= 0.59880E+00 rms(prec ) = 0.70495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8416 4.7650 2.3976 1.4694 1.4694 0.7195 0.7190 0.7190 0.7097 0.7097 0.5256 0.4067 0.3681 0.3681 0.1203 0.2780 0.2551 0.2551 0.2035 0.1932 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1450.17945473 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399966.27618938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81948863 PAW double counting = 61503.17820533 -59880.49694870 entropy T*S EENTRO = -0.02495574 eigenvalues EBANDS = -2669.54959400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79834145 eV energy without entropy = -409.77338571 energy(sigma->0) = -409.79002287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) : 0.8665586E+00 (-0.8921395E-02) number of electron 674.0000016 magnetization 29.4089342 augmentation part 199.9180905 magnetization 22.4758441 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 1.055848 electrons x Angstroem Tr[quadrupol] -14390.179561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032615 eV added-field ion interaction 116.805002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55252E+00 rms(broyden)= 0.55252E+00 rms(prec ) = 0.63502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 4.8791 2.2642 2.2787 1.4211 1.4211 0.7189 0.7189 0.7222 0.7222 0.5489 0.5489 0.3768 0.3768 0.1203 0.3289 0.2697 0.2657 0.2657 0.2059 0.1933 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.42456832 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399954.27849280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52009181 PAW double counting = 61522.67706586 -59900.05375400 entropy T*S EENTRO = -0.02733724 eigenvalues EBANDS = -2701.56612249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93178285 eV energy without entropy = -408.90444561 energy(sigma->0) = -408.92267044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12253 total energy-change (2. order) : 0.9357664E+00 (-0.1977656E-01) number of electron 674.0000016 magnetization 32.0420215 augmentation part 199.9766347 magnetization 23.6558510 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.132015 electrons x Angstroem Tr[quadrupol] -14387.099153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037490 eV added-field ion interaction 88.078442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61240E+00 rms(broyden)= 0.61240E+00 rms(prec ) = 0.72947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 4.8759 3.6373 2.2580 1.4129 1.4129 0.7217 0.7217 0.6807 0.6807 0.6356 0.6356 0.3856 0.3856 0.1203 0.3321 0.3321 0.2624 0.2624 0.2290 0.2049 0.1933 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.69313361 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399930.35759747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42542134 PAW double counting = 61566.84616370 -59944.49508561 entropy T*S EENTRO = -0.02133953 eigenvalues EBANDS = -2696.45891013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99601642 eV energy without entropy = -407.97467689 energy(sigma->0) = -407.98890324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) : 0.8272530E+00 (-0.9125576E-02) number of electron 674.0000016 magnetization 33.6207715 augmentation part 200.0056106 magnetization 24.0896505 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.206849 electrons x Angstroem Tr[quadrupol] -14384.980856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042610 eV added-field ion interaction 72.296211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64272E+00 rms(broyden)= 0.64272E+00 rms(prec ) = 0.76168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 4.8193 4.2357 2.2715 1.4120 1.4120 0.7228 0.7228 0.6703 0.6703 0.6468 0.6468 0.3889 0.3889 0.3411 0.3411 0.1203 0.2626 0.2626 0.2308 0.2045 0.1933 0.1765 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.90578213 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399915.66536659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31942872 PAW double counting = 61602.06887829 -59979.88513947 entropy T*S EENTRO = -0.01082640 eigenvalues EBANDS = -2695.27371783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.16876347 eV energy without entropy = -407.15793707 energy(sigma->0) = -407.16515467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.4612142E+00 (-0.2749844E-02) number of electron 674.0000016 magnetization 25.2861802 augmentation part 200.0150352 magnetization 15.3030656 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.297715 electrons x Angstroem Tr[quadrupol] -14386.853185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049268 eV added-field ion interaction 124.202452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63345E+00 rms(broyden)= 0.63345E+00 rms(prec ) = 0.72518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 5.8100 2.1821 1.8105 1.8105 1.4130 1.4130 0.7221 0.7221 0.7740 0.7502 0.7502 0.4955 0.4955 0.3726 0.3726 0.1203 0.3410 0.2616 0.2616 0.2642 0.2053 0.1933 0.1946 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.80536494 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399909.12470939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.78861737 PAW double counting = 61615.10052828 -59992.92471251 entropy T*S EENTRO = -0.00622001 eigenvalues EBANDS = -2753.71861567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.70754931 eV energy without entropy = -406.70132930 energy(sigma->0) = -406.70547597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14993 total energy-change (2. order) :-0.3115473E+01 (-0.9264821E-01) number of electron 674.0000016 magnetization 10.7868883 augmentation part 199.9174490 magnetization 4.4153421 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 1.048365 electrons x Angstroem Tr[quadrupol] -14390.763511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032154 eV added-field ion interaction 112.849280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61579E+00 rms(broyden)= 0.61576E+00 rms(prec ) = 0.67162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 8.6573 2.7328 2.7328 2.1704 1.3745 1.3745 0.8991 0.8991 0.7204 0.7204 0.6024 0.5794 0.5794 0.3709 0.3709 0.3667 0.1203 0.2967 0.2620 0.2620 0.2535 0.2058 0.1933 0.1758 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1466.46930674 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399960.83012304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81259902 PAW double counting = 61562.69734492 -59940.59495343 entropy T*S EENTRO = -0.02873578 eigenvalues EBANDS = -2690.72065850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82302238 eV energy without entropy = -409.79428660 energy(sigma->0) = -409.81344379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16283 total energy-change (2. order) :-0.3007255E+01 (-0.1787798E+00) number of electron 674.0000016 magnetization 4.5443339 augmentation part 199.8727785 magnetization 2.7679513 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.553255 electrons x Angstroem Tr[quadrupol] -14396.654663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008955 eV added-field ion interaction 56.252695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47167E+00 rms(broyden)= 0.47162E+00 rms(prec ) = 0.50259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 12.0429 2.7413 2.7413 2.1160 1.3674 1.3674 0.9013 0.9013 0.7193 0.7193 0.6383 0.6383 0.4371 0.4371 0.3718 0.3718 0.1203 0.3201 0.3201 0.2589 0.2589 0.2560 0.2056 0.1932 0.1759 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.89592131 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400051.43166912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31522407 PAW double counting = 61444.44277429 -59822.09253437 entropy T*S EENTRO = 0.01644959 eigenvalues EBANDS = -2544.34864077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83027733 eV energy without entropy = -412.84672692 energy(sigma->0) = -412.83576052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14137 total energy-change (2. order) :-0.1496609E+01 (-0.2872166E-01) number of electron 674.0000016 magnetization 5.3450507 augmentation part 199.8952188 magnetization 4.6078444 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.281737 electrons x Angstroem Tr[quadrupol] -14398.773804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002322 eV added-field ion interaction 26.964675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40055E+00 rms(broyden)= 0.40055E+00 rms(prec ) = 0.42441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 12.6013 2.5958 2.5958 2.0816 1.4219 1.4219 0.8714 0.8714 0.7183 0.7183 0.6016 0.6016 0.4658 0.4658 0.4769 0.3700 0.3700 0.1203 0.3177 0.3177 0.2617 0.2617 0.2480 0.2057 0.1933 0.1758 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.61453338 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400084.89150054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90810364 PAW double counting = 61419.68568456 -59797.47098302 entropy T*S EENTRO = 0.00793015 eigenvalues EBANDS = -2481.55285209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32688625 eV energy without entropy = -414.33481640 energy(sigma->0) = -414.32952963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.1806031E+00 (-0.3555669E-02) number of electron 674.0000016 magnetization 7.2029791 augmentation part 199.8916654 magnetization 6.3476866 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.262371 electrons x Angstroem Tr[quadrupol] -14398.391679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002014 eV added-field ion interaction 25.111136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32898E+00 rms(broyden)= 0.32898E+00 rms(prec ) = 0.34169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 13.5272 2.6283 2.6283 2.0219 1.5028 1.5028 0.8733 0.8733 0.7994 0.7994 0.7189 0.7189 0.6629 0.5193 0.5193 0.3717 0.3717 0.1203 0.3416 0.3159 0.2607 0.2607 0.2549 0.2057 0.1933 0.1886 0.1759 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.76130358 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400080.47837825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66917632 PAW double counting = 61447.56056499 -59825.54811144 entropy T*S EENTRO = 0.00842347 eigenvalues EBANDS = -2483.85266565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50748930 eV energy without entropy = -414.51591277 energy(sigma->0) = -414.51029713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.2826769E+00 (-0.7234851E-02) number of electron 674.0000016 magnetization 2.7246170 augmentation part 199.9028645 magnetization 1.5455064 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.258390 electrons x Angstroem Tr[quadrupol] -14397.968836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001953 eV added-field ion interaction 24.730148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29052E+00 rms(broyden)= 0.29052E+00 rms(prec ) = 0.30291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 17.1352 2.5130 2.5130 1.7910 1.7131 1.7131 1.0943 1.0943 0.7203 0.7203 0.7995 0.7995 0.5845 0.5845 0.4902 0.4518 0.3723 0.3723 0.1203 0.3173 0.3173 0.2606 0.2606 0.2537 0.2057 0.1933 0.1872 0.1759 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.38037551 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400072.18571855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28626926 PAW double counting = 61497.64498128 -59876.02161515 entropy T*S EENTRO = 0.00801410 eigenvalues EBANDS = -2491.27467030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79016616 eV energy without entropy = -414.79818026 energy(sigma->0) = -414.79283753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12484 total energy-change (2. order) :-0.5293468E+00 (-0.1214245E-01) number of electron 674.0000016 magnetization 1.6748623 augmentation part 199.9670584 magnetization 1.3717644 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.073529 electrons x Angstroem Tr[quadrupol] -14400.120384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 6.598630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26695E+00 rms(broyden)= 0.26695E+00 rms(prec ) = 0.31529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 18.7691 2.4406 2.4406 2.0694 2.0694 1.5166 1.1881 1.1881 0.7195 0.7195 0.8198 0.8198 0.6546 0.6546 0.4741 0.4741 0.3706 0.3706 0.1203 0.3659 0.3211 0.3113 0.2611 0.2611 0.2523 0.2057 0.1933 0.1872 0.1758 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25065250 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400091.10653048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63552355 PAW double counting = 61504.10688020 -59882.92402412 entropy T*S EENTRO = 0.00668637 eigenvalues EBANDS = -2453.66089862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31951293 eV energy without entropy = -415.32619930 energy(sigma->0) = -415.32174172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.8510439E-01 (-0.2671421E-02) number of electron 674.0000016 magnetization 1.8595056 augmentation part 199.9958603 magnetization 1.7609269 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.012600 electrons x Angstroem Tr[quadrupol] -14400.506207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.093162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21003E+00 rms(broyden)= 0.21003E+00 rms(prec ) = 0.24513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 19.7415 2.4645 2.4645 2.2626 2.2626 1.4206 1.2654 1.2654 0.8442 0.8442 0.7187 0.7187 0.6798 0.6798 0.4724 0.4724 0.4605 0.3709 0.3709 0.1203 0.3238 0.3238 0.2684 0.2590 0.2590 0.2568 0.2057 0.1933 0.1871 0.1758 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74533835 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400088.36839478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36719951 PAW double counting = 61526.22977864 -59905.41455076 entropy T*S EENTRO = 0.00473368 eigenvalues EBANDS = -2450.34091965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40461732 eV energy without entropy = -415.40935100 energy(sigma->0) = -415.40619521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.2386146E+00 (-0.1630605E-02) number of electron 674.0000016 magnetization 1.7481554 augmentation part 200.0185341 magnetization 1.6094817 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.006681 electrons x Angstroem Tr[quadrupol] -14400.211609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.559698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16471E+00 rms(broyden)= 0.16471E+00 rms(prec ) = 0.18923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 20.5997 2.4410 2.4410 2.3244 2.3244 1.4237 1.3209 1.3209 0.8872 0.8872 0.7182 0.7182 0.6816 0.6816 0.5485 0.4749 0.4749 0.3726 0.3726 0.1203 0.3497 0.3497 0.3014 0.2602 0.2602 0.2549 0.2057 0.1933 0.2019 0.1871 0.1757 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21187799 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400076.09702151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96985314 PAW double counting = 61542.18908007 -59921.61255427 entropy T*S EENTRO = 0.00463419 eigenvalues EBANDS = -2461.68129920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64323192 eV energy without entropy = -415.64786610 energy(sigma->0) = -415.64477665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.1441497E+00 (-0.9079448E-03) number of electron 674.0000016 magnetization 1.2912793 augmentation part 200.0403613 magnetization 1.1780392 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.010520 electrons x Angstroem Tr[quadrupol] -14399.962585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.849910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14446E+00 rms(broyden)= 0.14446E+00 rms(prec ) = 0.17115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 21.2443 2.3874 2.3874 2.3599 2.3599 1.4899 1.3348 1.3348 0.9535 0.9535 0.7183 0.7183 0.6906 0.6906 0.5248 0.5248 0.5223 0.4422 0.3723 0.3723 0.1203 0.3239 0.3239 0.2753 0.2608 0.2608 0.2524 0.2057 0.1933 0.1872 0.1759 0.1701 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50208732 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400064.65263695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72091825 PAW double counting = 61540.18773215 -59919.67407956 entropy T*S EENTRO = 0.00343638 eigenvalues EBANDS = -2473.24703685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78738158 eV energy without entropy = -415.79081797 energy(sigma->0) = -415.78852704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.1001200E+00 (-0.6287791E-03) number of electron 674.0000016 magnetization 1.0551819 augmentation part 200.0568171 magnetization 1.0304743 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.015334 electrons x Angstroem Tr[quadrupol] -14399.774670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.193072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14242E+00 rms(broyden)= 0.14242E+00 rms(prec ) = 0.17454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 21.6328 2.5278 2.5278 2.3608 2.3608 1.7308 1.2601 1.2601 1.0493 1.0493 0.7192 0.7192 0.7614 0.7614 0.6313 0.6313 0.4703 0.4703 0.3708 0.3708 0.1203 0.3691 0.3404 0.3093 0.2615 0.2615 0.2510 0.2510 0.2057 0.1933 0.1871 0.1758 0.1714 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84524629 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400054.63018048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55261023 PAW double counting = 61530.37025683 -59909.83467561 entropy T*S EENTRO = 0.00381468 eigenvalues EBANDS = -2483.56677124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88750162 eV energy without entropy = -415.89131630 energy(sigma->0) = -415.88877318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.1441132E+00 (-0.1086935E-02) number of electron 674.0000016 magnetization 1.3373704 augmentation part 200.0770402 magnetization 1.3334923 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.054534 electrons x Angstroem Tr[quadrupol] -14398.753005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 2.778741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10296E+00 rms(broyden)= 0.10296E+00 rms(prec ) = 0.12046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 21.7394 2.7615 2.7615 2.3750 2.3750 2.0999 1.2911 1.2911 1.0384 1.0384 0.7192 0.7192 0.8222 0.8222 0.6674 0.6674 0.4780 0.4780 0.4727 0.3715 0.3715 0.1203 0.3299 0.3299 0.2996 0.2602 0.2602 0.2559 0.2447 0.2057 0.1933 0.1871 0.1758 0.1712 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43083504 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -400028.26783043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26685099 PAW double counting = 61527.22736789 -59906.74158899 entropy T*S EENTRO = 0.00323046 eigenvalues EBANDS = -2511.32267744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03161480 eV energy without entropy = -416.03484526 energy(sigma->0) = -416.03269162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11858 total energy-change (2. order) :-0.2373574E+00 (-0.1255441E-02) number of electron 674.0000016 magnetization 1.4427957 augmentation part 200.0980165 magnetization 1.3506233 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.149712 electrons x Angstroem Tr[quadrupol] -14397.288998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction 6.735061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71313E-01 rms(broyden)= 0.71311E-01 rms(prec ) = 0.80491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.8669 2.8154 2.8154 2.3841 2.3841 2.4045 1.3169 1.3169 1.1081 1.1081 0.8447 0.8447 0.7189 0.7189 0.6773 0.6773 0.5612 0.4806 0.4806 0.3716 0.3716 0.1203 0.3482 0.3482 0.3168 0.2943 0.2608 0.2608 0.2530 0.2434 0.2057 0.1933 0.1871 0.1758 0.1713 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38658624 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399995.23436159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88130058 PAW double counting = 61532.33144347 -59911.93271522 entropy T*S EENTRO = 0.00299724 eigenvalues EBANDS = -2548.07642057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26897217 eV energy without entropy = -416.27196941 energy(sigma->0) = -416.26997125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.1618762E+00 (-0.6482286E-03) number of electron 674.0000016 magnetization 1.3037521 augmentation part 200.1189354 magnetization 1.1591524 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.222639 electrons x Angstroem Tr[quadrupol] -14396.079611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001450 eV added-field ion interaction 10.015809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52273E-01 rms(broyden)= 0.52271E-01 rms(prec ) = 0.54715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 22.0112 3.2021 2.3929 2.3929 2.4816 2.4816 1.3002 1.3002 1.3159 1.3159 0.7189 0.7189 0.8395 0.8395 0.7147 0.7147 0.5537 0.5537 0.4688 0.4688 0.3715 0.3715 0.1203 0.3636 0.3337 0.3121 0.2787 0.2606 0.2606 0.2537 0.2410 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.66653938 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399968.23229415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61531830 PAW double counting = 61535.36798910 -59915.02920474 entropy T*S EENTRO = 0.00293857 eigenvalues EBANDS = -2578.19433247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43084833 eV energy without entropy = -416.43378690 energy(sigma->0) = -416.43182785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.1134055E+00 (-0.3871424E-03) number of electron 674.0000016 magnetization 1.0187340 augmentation part 200.1363600 magnetization 0.8694806 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.276655 electrons x Angstroem Tr[quadrupol] -14395.097025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002239 eV added-field ion interaction 13.271276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43763E-01 rms(broyden)= 0.43762E-01 rms(prec ) = 0.45046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 22.2211 3.8655 2.8574 2.4085 2.4085 1.9857 1.9857 1.5134 1.2552 1.2552 0.7190 0.7190 0.8316 0.8316 0.6932 0.6932 0.7091 0.7091 0.4821 0.4821 0.4270 0.3715 0.3715 0.1203 0.3335 0.3335 0.3032 0.2743 0.2609 0.2609 0.2531 0.2412 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.92121756 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399946.38253721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43445545 PAW double counting = 61537.01603902 -59916.71190855 entropy T*S EENTRO = 0.00304320 eigenvalues EBANDS = -2603.19676092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54425378 eV energy without entropy = -416.54729698 energy(sigma->0) = -416.54526818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.1396589E-01 (-0.8798116E-03) number of electron 674.0000016 magnetization 0.8046184 augmentation part 200.1566902 magnetization 0.6608886 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.389389 electrons x Angstroem Tr[quadrupol] -14393.022641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004436 eV added-field ion interaction 9.384801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40724E-01 rms(broyden)= 0.40721E-01 rms(prec ) = 0.44567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 22.4611 5.2107 2.8718 2.4184 2.4184 2.1397 2.1397 1.4388 1.2685 1.2685 0.9605 0.7190 0.7190 0.8290 0.8290 0.7074 0.7074 0.6815 0.4770 0.4770 0.4944 0.3715 0.3715 0.1203 0.3565 0.3289 0.3289 0.2934 0.2607 0.2607 0.2637 0.2530 0.2409 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03254579 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399912.45443504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34389494 PAW double counting = 61543.51631118 -59923.27396801 entropy T*S EENTRO = 0.00297808 eigenvalues EBANDS = -2633.09774430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55821967 eV energy without entropy = -416.56119776 energy(sigma->0) = -416.55921237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11805 total energy-change (2. order) :-0.5381457E-01 (-0.6764727E-03) number of electron 674.0000016 magnetization 0.5740233 augmentation part 200.1652408 magnetization 0.4410965 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.454263 electrons x Angstroem Tr[quadrupol] -14391.569688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006037 eV added-field ion interaction 8.237638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40149E-01 rms(broyden)= 0.40147E-01 rms(prec ) = 0.43092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 22.6178 6.0393 2.6660 2.4169 2.4169 2.2499 2.2499 1.4670 1.2848 1.2848 1.0995 0.7189 0.7189 0.8281 0.8281 0.6922 0.6922 0.7138 0.6340 0.4815 0.4815 0.4465 0.3715 0.3715 0.1203 0.3384 0.3384 0.3060 0.2839 0.2612 0.2612 0.2530 0.2530 0.2402 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.88378169 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399886.42335512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24323883 PAW double counting = 61550.51830025 -59930.32668003 entropy T*S EENTRO = 0.00266093 eigenvalues EBANDS = -2657.88217849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61203425 eV energy without entropy = -416.61469518 energy(sigma->0) = -416.61292123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.6323085E-01 (-0.2743904E-03) number of electron 674.0000016 magnetization 0.3769923 augmentation part 200.1621709 magnetization 0.2882243 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.436289 electrons x Angstroem Tr[quadrupol] -14392.385637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005569 eV added-field ion interaction 30.041054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30446E-01 rms(broyden)= 0.30445E-01 rms(prec ) = 0.32411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 22.6505 6.9212 2.4136 2.4136 2.5382 2.5382 1.8379 1.4122 1.4122 1.2962 1.2962 0.7190 0.7190 0.8439 0.8439 0.7951 0.7951 0.6710 0.6710 0.5617 0.4781 0.4781 0.3716 0.3716 0.3807 0.1203 0.3326 0.3326 0.3055 0.2792 0.2608 0.2608 0.2546 0.2468 0.2401 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.68766652 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399882.00657395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18725972 PAW double counting = 61549.40865493 -59929.18358265 entropy T*S EENTRO = 0.00254625 eigenvalues EBANDS = -2684.14343362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67526510 eV energy without entropy = -416.67781135 energy(sigma->0) = -416.67611385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.5538573E-01 (-0.3082892E-03) number of electron 674.0000016 magnetization 0.1828409 augmentation part 200.1564205 magnetization 0.1340834 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.419122 electrons x Angstroem Tr[quadrupol] -14392.745431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005139 eV added-field ion interaction 38.863056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22867E-01 rms(broyden)= 0.22866E-01 rms(prec ) = 0.25993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 22.7296 7.7213 2.6081 2.6081 2.4152 2.4152 1.7711 1.7532 1.7532 1.2675 1.2675 0.9562 0.9562 0.7190 0.7190 0.8249 0.8249 0.6667 0.6667 0.6027 0.4800 0.4800 0.4405 0.3716 0.3716 0.1203 0.3526 0.3299 0.3299 0.3016 0.2758 0.2608 0.2608 0.2539 0.2438 0.2393 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.51009796 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399879.69139094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13857102 PAW double counting = 61548.31553274 -59928.05126894 entropy T*S EENTRO = 0.00267231 eigenvalues EBANDS = -2695.32706266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73065083 eV energy without entropy = -416.73332313 energy(sigma->0) = -416.73154160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11739 total energy-change (2. order) :-0.7111449E-01 (-0.4102746E-03) number of electron 674.0000016 magnetization 0.0755263 augmentation part 200.1527551 magnetization 0.0636627 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.418698 electrons x Angstroem Tr[quadrupol] -14392.631230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005129 eV added-field ion interaction 42.571508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18094E-01 rms(broyden)= 0.18093E-01 rms(prec ) = 0.21183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 22.8814 8.4466 2.9283 2.9283 2.4189 2.4189 1.9957 1.9957 1.7334 1.2655 1.2655 0.9882 0.9882 0.8399 0.8399 0.7190 0.7190 0.6858 0.6858 0.5923 0.5923 0.4788 0.4788 0.3716 0.3716 0.4077 0.1203 0.3394 0.3394 0.3182 0.3015 0.2739 0.2608 0.2608 0.2538 0.2438 0.2388 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.21856070 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399874.23995314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05749592 PAW double counting = 61551.35724041 -59931.10492376 entropy T*S EENTRO = 0.00261856 eigenvalues EBANDS = -2704.46500170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80176532 eV energy without entropy = -416.80438388 energy(sigma->0) = -416.80263817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.5026728E-01 (-0.1759775E-03) number of electron 674.0000016 magnetization -0.0074021 augmentation part 200.1482592 magnetization -0.0037242 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.415525 electrons x Angstroem Tr[quadrupol] -14392.491471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005051 eV added-field ion interaction 43.488620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14154E-01 rms(broyden)= 0.14154E-01 rms(prec ) = 0.15905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 23.0630 9.4844 3.0729 3.0729 2.4163 2.4163 1.9824 1.9824 1.7889 1.2711 1.2711 1.0111 1.0111 0.8472 0.8472 0.7190 0.7190 0.7054 0.7054 0.6527 0.6527 0.4778 0.4778 0.4672 0.3716 0.3716 0.1203 0.3768 0.3386 0.3386 0.3103 0.3019 0.2740 0.2608 0.2608 0.2536 0.2436 0.2389 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.13574954 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399872.69799830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01817194 PAW double counting = 61552.08763777 -59931.82739835 entropy T*S EENTRO = 0.00251079 eigenvalues EBANDS = -2706.94290366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85203260 eV energy without entropy = -416.85454339 energy(sigma->0) = -416.85286953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.3361250E-01 (-0.5824309E-04) number of electron 674.0000016 magnetization -0.1578579 augmentation part 200.1459391 magnetization -0.1448268 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.411028 electrons x Angstroem Tr[quadrupol] -14392.367548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004943 eV added-field ion interaction 43.017980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12782E-01 rms(broyden)= 0.12781E-01 rms(prec ) = 0.14969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 23.2882 9.4206 2.8651 2.3793 2.3793 2.2213 1.8401 1.8401 1.1905 1.1905 0.9130 0.9130 0.8267 0.8267 0.6879 0.6879 0.5730 0.5730 0.4884 0.4884 0.3811 0.3811 0.3837 0.1485 0.3509 0.3300 0.1673 0.1710 0.1755 0.1869 0.1980 0.2118 0.3092 0.2591 0.2591 0.2906 0.2732 0.2566 0.2436 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.66521794 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399872.07094186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99346952 PAW double counting = 61551.04467949 -59930.77126540 entropy T*S EENTRO = 0.00256800 eigenvalues EBANDS = -2707.12157048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88564510 eV energy without entropy = -416.88821310 energy(sigma->0) = -416.88650110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.1352550E-01 (-0.5507020E-04) number of electron 674.0000016 magnetization -0.0991925 augmentation part 200.1408755 magnetization -0.0582520 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.393791 electrons x Angstroem Tr[quadrupol] -14392.432412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004537 eV added-field ion interaction 41.213920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16657E-01 rms(broyden)= 0.16656E-01 rms(prec ) = 0.20505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 23.1854 9.7608 2.8733 2.3833 2.3833 2.1698 1.9031 1.9031 1.1908 1.1908 0.8328 0.8328 0.8958 0.8958 0.7402 0.7402 0.5840 0.5840 0.4932 0.4932 0.4251 0.4251 0.3995 0.3538 0.3538 0.1438 0.3187 0.3024 0.1672 0.1709 0.1754 0.1869 0.1981 0.2108 0.2558 0.2558 0.2767 0.2680 0.2579 0.2432 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.86156398 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399876.63398083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00635850 PAW double counting = 61547.09780651 -59926.78754940 entropy T*S EENTRO = 0.00278638 eigenvalues EBANDS = -2700.81835343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89917060 eV energy without entropy = -416.90195698 energy(sigma->0) = -416.90009939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.2998369E-01 (-0.3013084E-04) number of electron 674.0000016 magnetization -0.0321058 augmentation part 200.1379180 magnetization -0.0067007 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.387848 electrons x Angstroem Tr[quadrupol] -14392.356473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004401 eV added-field ion interaction 39.434792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14219E-01 rms(broyden)= 0.14218E-01 rms(prec ) = 0.18519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 23.0843 10.5970 2.9132 2.3666 2.3666 2.2232 2.2232 1.8013 1.8013 1.1134 1.1134 0.8380 0.8380 0.8404 0.8404 0.7449 0.6159 0.6159 0.5291 0.4945 0.4945 0.4921 0.4122 0.1446 0.3528 0.3528 0.3559 0.3190 0.3044 0.1672 0.1709 0.1754 0.1869 0.1982 0.2108 0.2575 0.2575 0.2744 0.2581 0.2388 0.2434 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.08257202 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399877.66643732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98155793 PAW double counting = 61547.56415876 -59927.25100769 entropy T*S EENTRO = 0.00277456 eigenvalues EBANDS = -2698.01497024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92915429 eV energy without entropy = -416.93192886 energy(sigma->0) = -416.93007915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.2814040E-01 (-0.4926681E-04) number of electron 674.0000016 magnetization -0.0424765 augmentation part 200.1340087 magnetization -0.0326459 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.371284 electrons x Angstroem Tr[quadrupol] -14392.440429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004033 eV added-field ion interaction 37.750618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86322E-02 rms(broyden)= 0.86317E-02 rms(prec ) = 0.11366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 23.1749 10.9566 2.9591 2.3585 2.3585 2.3742 2.3742 1.8444 1.8444 1.1162 1.1162 0.8521 0.8521 0.7980 0.7980 0.7305 0.6429 0.6429 0.5768 0.5768 0.5015 0.5015 0.4097 0.4097 0.1373 0.3504 0.3489 0.3489 0.1673 0.1711 0.1754 0.1869 0.1979 0.2099 0.3098 0.3014 0.2541 0.2541 0.2745 0.2578 0.2391 0.2459 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.39876559 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399881.38032687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96225706 PAW double counting = 61547.03606849 -59926.71650283 entropy T*S EENTRO = 0.00276607 eigenvalues EBANDS = -2692.63251988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95729469 eV energy without entropy = -416.96006076 energy(sigma->0) = -416.95821671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9729 total energy-change (2. order) :-0.4445562E-02 (-0.9541278E-05) number of electron 674.0000016 magnetization -0.0300097 augmentation part 200.1342817 magnetization -0.0174922 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.361780 electrons x Angstroem Tr[quadrupol] -14392.461774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003829 eV added-field ion interaction 35.704848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66632E-02 rms(broyden)= 0.66629E-02 rms(prec ) = 0.89745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 23.1295 11.3948 2.3577 2.3577 2.8887 2.5369 2.5369 1.8251 1.8251 1.1564 1.1564 0.9570 0.9570 0.8103 0.8103 0.7624 0.7624 0.6385 0.6385 0.5999 0.5188 0.4908 0.4908 0.3912 0.3912 0.1372 0.3549 0.3549 0.3283 0.1673 0.1711 0.1754 0.1869 0.1979 0.2099 0.2546 0.2546 0.3056 0.2972 0.2740 0.2579 0.2389 0.2442 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.35319962 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399883.48156632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96026868 PAW double counting = 61545.62181704 -59925.29854513 entropy T*S EENTRO = 0.00277374 eigenvalues EBANDS = -2688.49188558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96174025 eV energy without entropy = -416.96451399 energy(sigma->0) = -416.96266483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9545 total energy-change (2. order) :-0.2774071E-02 (-0.8696270E-05) number of electron 674.0000016 magnetization -0.0097363 augmentation part 200.1347455 magnetization 0.0001726 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.351674 electrons x Angstroem Tr[quadrupol] -14392.535154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003618 eV added-field ion interaction 34.707532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69057E-02 rms(broyden)= 0.69054E-02 rms(prec ) = 0.10039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 16.7611 7.8668 2.7516 2.7516 2.1001 2.1001 2.4030 2.0420 1.2758 1.0283 0.9252 0.9252 0.8100 0.8100 0.8260 0.6332 0.5303 0.5303 0.5169 0.5169 0.4259 0.4259 0.1158 0.3750 0.3642 0.3317 0.1673 0.1710 0.1752 0.1868 0.2047 0.3066 0.3066 0.2922 0.2733 0.2293 0.2522 0.2522 0.2402 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.35609530 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399885.40620922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95836365 PAW double counting = 61544.19217887 -59923.86585169 entropy T*S EENTRO = 0.00274897 eigenvalues EBANDS = -2685.57403789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96451432 eV energy without entropy = -416.96726329 energy(sigma->0) = -416.96543065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.6527846E-03 (-0.5782938E-05) number of electron 674.0000016 magnetization 0.0306515 augmentation part 200.1356878 magnetization 0.0362493 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.348131 electrons x Angstroem Tr[quadrupol] -14392.617513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003546 eV added-field ion interaction 34.357799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35774E-02 rms(broyden)= 0.35770E-02 rms(prec ) = 0.45923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 16.8543 9.1287 2.8179 2.8179 2.0813 2.0813 2.4625 2.0365 1.4331 1.0263 0.9386 0.9386 0.8031 0.8031 0.8245 0.6283 0.6283 0.6152 0.5041 0.5041 0.4431 0.4431 0.1162 0.3876 0.3788 0.1674 0.1712 0.1752 0.1868 0.2047 0.3337 0.3261 0.3048 0.3048 0.2871 0.2732 0.2291 0.2495 0.2495 0.2403 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.00643435 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399887.05548076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96281313 PAW double counting = 61544.12559181 -59923.80330458 entropy T*S EENTRO = 0.00273273 eigenvalues EBANDS = -2683.57484589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96386154 eV energy without entropy = -416.96659426 energy(sigma->0) = -416.96477245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8067 total energy-change (2. order) :-0.2127923E-02 (-0.4654108E-05) number of electron 674.0000016 magnetization 0.0211676 augmentation part 200.1346026 magnetization 0.0173782 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.343485 electrons x Angstroem Tr[quadrupol] -14392.644382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003452 eV added-field ion interaction 33.899345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32185E-02 rms(broyden)= 0.32183E-02 rms(prec ) = 0.40411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 16.9099 10.3008 2.8343 2.8343 2.0932 2.0932 2.4554 2.0348 1.5048 1.0709 0.9380 0.9380 0.8232 0.8232 0.8374 0.8374 0.6126 0.6126 0.5057 0.5057 0.4518 0.4518 0.4559 0.1158 0.3787 0.3735 0.3393 0.1674 0.1712 0.1752 0.1868 0.2047 0.3071 0.3071 0.2994 0.2308 0.2499 0.2499 0.2402 0.2439 0.2722 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.54807413 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399888.01715743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96411099 PAW double counting = 61544.06257658 -59923.73638990 entropy T*S EENTRO = 0.00274551 eigenvalues EBANDS = -2682.16214702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96598946 eV energy without entropy = -416.96873497 energy(sigma->0) = -416.96690463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7522 total energy-change (2. order) :-0.1072733E-02 (-0.2820771E-05) number of electron 674.0000016 magnetization 0.0049843 augmentation part 200.1346235 magnetization 0.0017700 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.340920 electrons x Angstroem Tr[quadrupol] -14392.663744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003400 eV added-field ion interaction 33.646153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20612E-02 rms(broyden)= 0.20610E-02 rms(prec ) = 0.27056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 17.0287 10.4717 2.8906 2.8906 2.1184 2.1184 2.5358 2.0730 1.7035 1.1413 0.8341 0.8341 0.9493 0.9128 0.9128 0.8448 0.6632 0.6632 0.5126 0.5061 0.5061 0.4653 0.4653 0.1183 0.4039 0.3785 0.3607 0.3417 0.1674 0.1712 0.1752 0.1868 0.2047 0.3055 0.3055 0.2967 0.2766 0.2714 0.2304 0.2482 0.2482 0.2397 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.29493370 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399888.49816773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96521143 PAW double counting = 61543.94353492 -59923.61602814 entropy T*S EENTRO = 0.00273707 eigenvalues EBANDS = -2681.43148114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96706219 eV energy without entropy = -416.96979926 energy(sigma->0) = -416.96797455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7116 total energy-change (2. order) :-0.6303456E-03 (-0.1688890E-05) number of electron 674.0000016 magnetization -0.0026965 augmentation part 200.1350873 magnetization -0.0031072 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.338490 electrons x Angstroem Tr[quadrupol] -14392.638159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003352 eV added-field ion interaction 32.396425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12768E-02 rms(broyden)= 0.12766E-02 rms(prec ) = 0.16725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 17.0674 10.6185 2.8847 2.7822 2.7822 2.1343 2.1343 2.1764 1.8543 1.2722 0.9232 0.9232 0.9596 0.8271 0.8271 0.8937 0.7343 0.5854 0.5854 0.5452 0.4953 0.4953 0.4602 0.4602 0.1146 0.3843 0.3777 0.3394 0.3304 0.1674 0.1712 0.1752 0.1866 0.2048 0.3064 0.3064 0.2948 0.2739 0.2293 0.2607 0.2482 0.2482 0.2400 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.04525364 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399888.99239901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96534385 PAW double counting = 61543.59183468 -59923.26378341 entropy T*S EENTRO = 0.00275737 eigenvalues EBANDS = -2679.68889733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96769254 eV energy without entropy = -416.97044991 energy(sigma->0) = -416.96861166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6697 total energy-change (2. order) :-0.4987756E-03 (-0.1068080E-05) number of electron 674.0000016 magnetization -0.0038872 augmentation part 200.1353936 magnetization -0.0029490 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.336366 electrons x Angstroem Tr[quadrupol] -14392.662014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003310 eV added-field ion interaction 32.193135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85586E-03 rms(broyden)= 0.85554E-03 rms(prec ) = 0.99411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 14.2095 9.9997 3.0630 2.0709 2.0709 2.4617 2.4617 2.0801 1.6866 1.1694 0.8074 0.8074 0.8540 0.8540 0.8817 0.7295 0.6259 0.5270 0.4808 0.4808 0.0953 0.4329 0.3920 0.3768 0.1673 0.1751 0.1712 0.1868 0.3357 0.3218 0.3098 0.3027 0.2806 0.2748 0.2748 0.2652 0.2357 0.2474 0.2393 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.84200545 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399889.48351646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96571554 PAW double counting = 61543.51656519 -59923.18917618 entropy T*S EENTRO = 0.00276226 eigenvalues EBANDS = -2678.99474481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96819132 eV energy without entropy = -416.97095357 energy(sigma->0) = -416.96911207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6034 total energy-change (2. order) :-0.3508338E-03 (-0.5576055E-06) number of electron 674.0000016 magnetization -0.0065991 augmentation part 200.1352501 magnetization -0.0056683 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.335477 electrons x Angstroem Tr[quadrupol] -14392.621812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003293 eV added-field ion interaction 31.107131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84957E-03 rms(broyden)= 0.84927E-03 rms(prec ) = 0.93022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 14.2043 9.9245 3.3577 2.0716 2.0716 2.6449 2.6449 2.0789 1.9009 1.2513 0.8192 0.8192 0.9047 0.8350 0.8350 0.7300 0.6172 0.5761 0.4868 0.4868 0.0957 0.4348 0.4032 0.3828 0.3622 0.1755 0.1672 0.1712 0.1870 0.3359 0.3114 0.3050 0.2983 0.2262 0.2742 0.2742 0.2673 0.2483 0.2426 0.2426 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.75601924 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399889.72194863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96613429 PAW double counting = 61543.84231705 -59923.51663422 entropy T*S EENTRO = 0.00274670 eigenvalues EBANDS = -2677.66937426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96854215 eV energy without entropy = -416.97128885 energy(sigma->0) = -416.96945772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5201 total energy-change (2. order) :-0.2901081E-03 (-0.5107778E-06) number of electron 674.0000016 magnetization -0.0014989 augmentation part 200.1353412 magnetization 0.0000402 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.334198 electrons x Angstroem Tr[quadrupol] -14392.583216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003268 eV added-field ion interaction 29.991359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66435E-03 rms(broyden)= 0.66398E-03 rms(prec ) = 0.80582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 14.0906 10.0876 3.7904 2.0895 2.0895 2.6629 2.6629 2.0507 2.0507 1.2981 0.8084 0.8084 0.9059 0.9059 0.8653 0.7734 0.7734 0.6137 0.5567 0.4825 0.4825 0.0930 0.4200 0.3989 0.3788 0.1672 0.1756 0.1712 0.1866 0.1971 0.3340 0.3340 0.3079 0.3036 0.2890 0.2776 0.2750 0.2647 0.2460 0.2435 0.2392 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.64027215 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399889.97206179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96623872 PAW double counting = 61543.82115660 -59923.49570705 entropy T*S EENTRO = 0.00275948 eigenvalues EBANDS = -2676.30368805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96883226 eV energy without entropy = -416.97159173 energy(sigma->0) = -416.96975208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4496 total energy-change (2. order) :-0.2196941E-03 (-0.3282855E-06) number of electron 674.0000016 magnetization 0.0003296 augmentation part 200.1352006 magnetization 0.0007527 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.333294 electrons x Angstroem Tr[quadrupol] -14392.542341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003250 eV added-field ion interaction 28.915780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34014E-03 rms(broyden)= 0.33947E-03 rms(prec ) = 0.43918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 14.0695 10.2035 3.9957 2.6681 2.6681 2.0988 2.0988 2.0544 2.0544 1.4183 1.0725 0.8079 0.8079 0.9069 0.8087 0.8087 0.7858 0.6315 0.6040 0.4862 0.4862 0.0930 0.4303 0.4303 0.4028 0.3804 0.1672 0.1711 0.1756 0.1866 0.1983 0.3359 0.3359 0.3080 0.3038 0.2869 0.2771 0.2751 0.2647 0.2461 0.2434 0.2389 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.56471143 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.20986754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96652315 PAW double counting = 61543.89239885 -59923.56710627 entropy T*S EENTRO = 0.00275340 eigenvalues EBANDS = -2674.99066266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96905195 eV energy without entropy = -416.97180535 energy(sigma->0) = -416.96996975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3893 total energy-change (2. order) :-0.9937400E-04 (-0.1556341E-06) number of electron 674.0000016 magnetization 0.0004797 augmentation part 200.1351180 magnetization 0.0005086 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.332803 electrons x Angstroem Tr[quadrupol] -14392.447709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003240 eV added-field ion interaction 26.887311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22121E-03 rms(broyden)= 0.22018E-03 rms(prec ) = 0.26347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 14.1903 10.3034 4.2973 2.6864 2.6864 2.1171 2.1171 2.1020 2.0466 1.6036 1.1618 0.8138 0.8138 0.8595 0.8595 0.8865 0.8030 0.6934 0.6215 0.5139 0.4930 0.4930 0.0917 0.4384 0.4002 0.3797 0.1672 0.1711 0.1757 0.1867 0.1973 0.3419 0.3342 0.3078 0.3032 0.2862 0.2895 0.2730 0.2730 0.2654 0.2361 0.2458 0.2434 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.53625133 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.34353688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96663520 PAW double counting = 61543.87867304 -59923.55323677 entropy T*S EENTRO = 0.00275612 eigenvalues EBANDS = -2672.82889105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96915133 eV energy without entropy = -416.97190744 energy(sigma->0) = -416.97007003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3859 total energy-change (2. order) :-0.6701309E-04 (-0.1391645E-06) number of electron 674.0000016 magnetization 0.0011675 augmentation part 200.1351191 magnetization 0.0011774 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.332292 electrons x Angstroem Tr[quadrupol] -14392.303431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003230 eV added-field ion interaction 23.871692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20220E-03 rms(broyden)= 0.20108E-03 rms(prec ) = 0.24431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 11.7457 4.8645 3.4643 2.3646 2.3646 1.6751 1.6751 1.7950 1.9300 1.4634 1.4634 0.9589 0.8690 0.7568 0.7568 0.6795 0.6300 0.5891 0.5320 0.5320 0.0879 0.4833 0.4449 0.3892 0.3729 0.1671 0.1708 0.1864 0.3305 0.3223 0.1985 0.2179 0.3029 0.2864 0.2755 0.2690 0.2370 0.2443 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.52064262 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.47196769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96677091 PAW double counting = 61543.81497636 -59923.48940474 entropy T*S EENTRO = 0.00275221 eigenvalues EBANDS = -2669.68518569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96921834 eV energy without entropy = -416.97197055 energy(sigma->0) = -416.97013574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.3370867E-04 (-0.7814122E-07) number of electron 674.0000016 magnetization 0.0005650 augmentation part 200.1351093 magnetization 0.0004115 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.332046 electrons x Angstroem Tr[quadrupol] -14392.206396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003226 eV added-field ion interaction 21.872593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14131E-03 rms(broyden)= 0.13971E-03 rms(prec ) = 0.16792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 11.7464 5.2493 3.4638 2.3962 2.3962 1.6718 1.6718 2.0279 1.5823 1.5823 1.8140 0.9849 0.9485 0.7889 0.7889 0.6716 0.6716 0.5873 0.5873 0.5298 0.5298 0.0870 0.4474 0.3913 0.3716 0.3564 0.3303 0.3214 0.1670 0.1707 0.1863 0.1939 0.1997 0.3024 0.2863 0.2756 0.2681 0.2370 0.2441 0.2542 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.52154852 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.53475143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96678324 PAW double counting = 61543.78024077 -59923.45458841 entropy T*S EENTRO = 0.00275660 eigenvalues EBANDS = -2667.62343902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96925205 eV energy without entropy = -416.97200864 energy(sigma->0) = -416.97017091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.2089029E-04 (-0.4667961E-07) number of electron 674.0000016 magnetization 0.0011642 augmentation part 200.1351307 magnetization 0.0011168 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.331860 electrons x Angstroem Tr[quadrupol] -14392.158558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003222 eV added-field ion interaction 20.870182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12560E-03 rms(broyden)= 0.12381E-03 rms(prec ) = 0.16631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 11.7356 5.6266 3.5151 2.4526 2.3505 2.3505 1.7490 1.7490 1.8472 1.6733 1.3407 1.0196 1.0196 0.8322 0.8322 0.7069 0.6641 0.6170 0.6170 0.5233 0.5233 0.5411 0.0871 0.4350 0.3913 0.3722 0.1671 0.1708 0.1846 0.1875 0.1970 0.3312 0.3222 0.2370 0.2440 0.2522 0.2542 0.2689 0.2758 0.2863 0.3045 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.51914070 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.57070387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96675955 PAW double counting = 61543.75389747 -59923.42831696 entropy T*S EENTRO = 0.00275424 eigenvalues EBANDS = -2666.58500175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96927294 eV energy without entropy = -416.97202718 energy(sigma->0) = -416.97019102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2750 total energy-change (2. order) :-0.6830589E-05 (-0.2416354E-07) number of electron 674.0000016 magnetization 0.0011642 augmentation part 200.1351307 magnetization 0.0011168 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.331731 electrons x Angstroem Tr[quadrupol] -14392.110312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003219 eV added-field ion interaction 19.872336 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.52129740 Ewald energy TEWEN = 350088.42156437 -Hartree energ DENC = -399890.60187501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96678291 PAW double counting = 61543.74973905 -59923.42421443 entropy T*S EENTRO = 0.00275584 eigenvalues EBANDS = -2665.55596322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96927977 eV energy without entropy = -416.97203561 energy(sigma->0) = -416.97019838 -------------------------------------------------------------------------------------------------------- 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 -74.0754 2 -74.0741 3 -74.0761 4 -74.0736 5 -74.0698 6 -74.0556 7 -74.0738 8 -74.0700 9 -74.0570 10 -74.0709 11 -74.0743 12 -74.0721 13 -74.0565 14 -74.0702 15 -74.0702 16 -74.0557 17 -74.5808 18 -74.5732 19 -74.5803 20 -74.5633 21 -74.5791 22 -74.5638 23 -74.5745 24 -74.5445 25 -74.5799 26 -74.5817 27 -74.5660 28 -74.5515 29 -74.5947 30 -74.5904 31 -74.5478 32 -74.5911 33 -74.5412 34 -74.5355 35 -74.5565 36 -74.5474 37 -74.5451 38 -74.5502 39 -74.5513 40 -74.5449 41 -74.5450 42 -74.5525 43 -74.5507 44 -74.5503 45 -74.5488 46 -74.5546 47 -74.5507 48 -74.5433 49 -74.0790 50 -74.0176 51 -74.3508 52 -74.0255 53 -74.0193 54 -74.0387 55 -74.0135 56 -74.0546 57 -74.0185 58 -74.0186 59 -74.0351 60 -74.0490 61 -74.0474 62 -74.0331 63 -74.0548 64 -74.0472 65 -41.7002 66 -41.6632 67 -40.3381 68 -40.8514 69 -78.4184 70 -77.4218 71 -75.6937 72 -75.5697 73 -94.2049 E-fermi : -0.3809 XC(G=0): -5.1700 alpha+bet : -5.3543 Fermi energy: -0.3808997271 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2370 1.00000 2 -21.8795 1.00000 3 -21.7422 1.00000 4 -19.5414 1.00000 5 -10.8689 1.00000 6 -10.5095 1.00000 7 -10.0129 1.00000 8 -9.8573 1.00000 9 -8.6553 1.00000 10 -8.1833 1.00000 11 -8.1786 1.00000 12 -8.1775 1.00000 13 -8.1726 1.00000 14 -8.1664 1.00000 15 -8.1650 1.00000 16 -7.8389 1.00000 17 -7.5278 1.00000 18 -7.4761 1.00000 19 -7.2683 1.00000 20 -7.2427 1.00000 21 -7.2388 1.00000 22 -7.1781 1.00000 23 -7.0990 1.00000 24 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the INCAR file will overwrite the defaults for pbe. 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) -37.68521 E6 (eV) : -19.9107 E8 (eV) : -17.7746 % 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 385685.71061384916.86799************ -180.17544 344.76472 170.97699 Hartree395804.55926395210.49957************ -72.18323 231.84345 187.88341 E(xc) -2991.13014 -2991.85970 -3010.41623 -0.48738 0.47424 -0.16037 Local ************************799466.11335 226.96629 -570.12422 -368.08528 n-local 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of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.287E+00 -.218E+00 0.287E+04 0.294E+00 0.219E+00 -.287E+04 -.153E-01 0.740E-02 -.117E+01 -.479E-03 -.231E-03 -.186E-02 -.877E-01 0.138E-01 0.287E+04 0.848E-01 -.134E-02 -.287E+04 0.949E-03 -.169E-01 -.116E+01 0.291E-03 -.296E-03 -.204E-02 -.543E+00 -.617E+00 0.287E+04 0.534E+00 0.615E+00 -.287E+04 0.139E-01 0.104E-01 -.117E+01 0.838E-04 -.879E-03 -.178E-02 -.141E+00 -.496E+00 0.287E+04 0.142E+00 0.501E+00 -.287E+04 -.333E-02 0.123E-03 -.122E+01 -.133E-03 -.260E-03 -.210E-02 -.241E+00 0.671E-01 0.287E+04 0.238E+00 -.864E-01 -.287E+04 -.832E-02 0.143E-01 -.118E+01 -.368E-03 0.226E-04 -.213E-02 -.626E+00 -.924E-01 0.287E+04 0.571E+00 0.694E-01 -.287E+04 0.317E-01 0.159E-01 -.122E+01 -.790E-03 0.365E-03 -.194E-02 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-.511E+00 0.944E-04 -.272E-03 0.106E-02 ----------------------------------------------------------------------------------------------- -.103E+02 -.475E+01 0.338E+02 -.284E-13 -.284E-13 -.591E-11 0.103E+02 0.475E+01 -.336E+02 0.101E-04 -.748E-03 -.214E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08822 6.40142 29.05168 -0.008797 0.008459 -0.217692 9.70220 8.80207 29.05177 -0.001642 -0.004805 -0.219615 8.31622 6.40136 29.05186 0.005797 0.008035 -0.215635 6.93056 8.80178 29.05230 -0.002976 0.004875 -0.252071 12.47368 4.00110 29.05070 -0.011829 -0.004947 -0.207352 11.08776 1.60043 29.05173 -0.024434 -0.006794 -0.253529 9.70215 4.00131 29.05209 -0.002898 -0.002693 -0.249609 2.77280 1.60047 29.05089 -0.012181 0.000346 -0.210352 15.24575 8.80206 29.05194 -0.003568 0.025294 -0.245154 13.85989 6.40180 29.05099 -0.005559 0.017757 -0.209116 12.47391 8.80186 29.05190 0.000250 0.005583 -0.247290 5.54469 6.40165 29.05140 0.000600 0.015209 -0.207568 8.31650 1.60063 29.05191 0.018583 -0.007624 -0.252236 6.93070 4.00110 29.05135 0.011283 -0.001459 -0.207882 5.54490 1.60066 29.05098 0.009968 -0.006369 -0.208818 4.15895 4.00118 29.05090 -0.003658 0.002576 -0.234213 12.47361 7.20168 2.26533 -0.004346 -0.030057 0.168219 11.08782 4.80161 2.26539 0.018592 0.005937 0.159680 9.70203 7.20166 2.26519 0.003050 -0.009865 0.223468 2.77308 4.80102 2.26498 0.051305 -0.049537 0.300051 5.54446 0.00052 2.26527 -0.020555 -0.006786 0.162553 4.15856 2.40141 2.26491 -0.024482 0.049166 0.277135 2.77278 0.00039 2.26544 0.021486 0.002370 0.148674 1.38678 2.40088 2.26497 0.101456 0.048273 0.233645 8.31624 4.80164 2.26568 0.007410 0.013134 0.149612 6.93058 7.20154 2.26550 0.014278 -0.003098 0.156138 5.54401 4.80106 2.26564 -0.059114 -0.037344 0.252232 4.15864 7.20145 2.26565 -0.002313 -0.090427 0.193892 9.70191 2.40042 2.26535 0.026512 -0.030506 0.157830 8.31653 0.00067 2.26553 0.016722 0.010139 0.160145 6.93036 2.40095 2.26556 -0.074225 0.026337 0.186343 0.00052 0.00052 2.26578 0.002057 0.015186 0.144694 5.53473 3.19857 4.53224 0.010412 0.003099 0.046945 4.16071 5.58818 4.53816 0.002764 0.002705 0.054663 2.78598 3.20229 4.54526 -0.001268 0.000108 0.050880 12.47467 5.59715 4.51977 0.002646 -0.004486 0.069819 6.93660 0.79655 4.51381 -0.002177 0.007374 0.069941 11.09223 7.99627 4.51816 0.007369 0.008114 0.059544 4.16012 0.79142 4.51720 0.001689 0.010864 0.071795 13.86494 7.99726 4.51321 0.001843 -0.000383 0.069589 9.70375 5.59386 4.52174 0.001548 -0.011170 0.057127 8.32299 3.18955 4.50809 -0.010693 0.002703 0.077058 6.93482 5.60030 4.51456 -0.005848 -0.013051 0.075128 11.09303 3.19345 4.51332 -0.001889 -0.000978 0.072477 8.31706 7.99607 4.51972 -0.010176 0.007780 0.059514 1.38681 0.79760 4.51296 -0.000347 0.004363 0.066522 5.54309 8.00011 4.51126 -0.003199 -0.002990 0.071223 9.70463 0.79475 4.52479 0.001338 0.005625 0.059111 6.95903 3.98651 6.78453 -0.011421 0.008892 -0.007220 5.55804 1.56478 6.81213 -0.009088 0.023153 -0.010083 4.16135 3.98136 6.88355 0.019010 -0.009302 -0.171045 8.32430 1.58486 6.83294 -0.000483 0.008142 -0.021583 5.56059 6.40903 6.81119 -0.006355 -0.029649 -0.002717 15.24946 8.79104 6.82654 0.004271 0.007904 -0.034378 13.85227 6.40505 6.81930 0.010460 -0.018230 -0.021663 12.48004 8.78772 6.82357 -0.004078 0.000023 -0.035813 2.76715 1.56602 6.81425 0.012555 0.021279 -0.013007 12.45561 3.99103 6.81879 0.023354 -0.002288 -0.022629 11.09058 1.58758 6.82564 -0.008152 -0.004493 -0.027737 9.70986 3.98805 6.82812 -0.011728 0.003519 -0.030453 9.70658 8.78248 6.82473 -0.005390 0.001397 -0.034917 8.32469 6.39128 6.83651 -0.008220 -0.009856 -0.011295 6.93394 8.78838 6.82314 0.003040 -0.003217 -0.037510 11.08822 6.39102 6.82734 -0.001275 -0.002156 -0.035338 7.20632 3.37770 9.62516 0.184036 -0.090565 -0.096625 7.20263 4.88556 9.25678 0.630435 0.801423 -0.935820 5.17497 4.13512 9.39602 0.127767 0.083237 -0.015647 3.78017 4.89308 9.32159 0.049603 -0.095323 0.043390 6.77452 4.23520 9.82877 -0.972784 -0.653475 -1.494177 4.22602 4.04415 9.11691 -0.613489 0.026612 -0.014627 8.49181 4.46791 11.71926 -1.169445 0.373213 0.239876 6.41772 5.75429 12.55879 1.384847 -2.278279 -1.978887 7.01886 4.52135 11.87593 0.331749 1.851998 4.302389 ----------------------------------------------------------------------------------- total drift: 0.000167 0.000365 -0.001064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6544936681 eV energy without entropy= -454.6572495059 energy(sigma->0) = -454.65541228 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.377 0.217 7.204 7.798 5 0.376 0.217 7.204 7.798 6 0.377 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.199 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.199 7.843 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.199 7.844 24 0.366 0.276 7.203 7.844 25 0.367 0.277 7.199 7.844 26 0.368 0.278 7.199 7.844 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.845 29 0.368 0.278 7.197 7.843 30 0.367 0.278 7.197 7.843 31 0.366 0.276 7.203 7.845 32 0.368 0.278 7.197 7.843 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 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 7.203 7.794 53 0.375 0.214 7.212 7.801 54 0.376 0.214 7.201 7.791 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 7.795 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.201 7.793 61 0.376 0.215 7.201 7.791 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.791 64 0.376 0.215 7.200 7.791 65 1.145 0.613 0.351 2.109 66 1.167 0.659 0.366 2.192 67 1.153 0.726 0.344 2.223 68 1.163 0.618 0.347 2.127 69 0.148 0.646 0.000 0.794 70 0.147 0.641 0.000 0.787 71 0.155 0.621 0.000 0.776 72 0.156 0.613 0.000 0.769 73 0.532 0.675 0.094 1.301 -------------------------------------------------- tot 29.50 21.55 462.37 513.41 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): 6036.808 User time (sec): 4658.584 System time (sec): 1378.224 Elapsed time (sec): 6040.209 Maximum memory used (kb): 215680. Average memory used (kb): N/A Minor page faults: 233844 Major page faults: 0 Voluntary context switches: 3331