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 2024.09.30 23:28:05 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.78 2 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78 16 2.78 33 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.397 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.595 0.430- 73 0.399 0.473 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666633810 0.666671620 0.999885300 0.416654400 0.916650540 0.999883720 0.416653940 0.666672170 0.999885380 0.166644510 0.916667070 0.999864390 0.916640510 0.416652480 0.999893060 0.916623910 0.166649480 0.999866180 0.666652140 0.416653370 0.999866530 0.166637860 0.166659530 0.999891310 0.916626340 0.916699810 0.999869070 0.916629940 0.666685030 0.999890350 0.666648310 0.916666950 0.999868510 0.166641870 0.666682360 0.999889060 0.666685610 0.166645790 0.999866460 0.416668080 0.416656640 0.999889000 0.416669310 0.166646900 0.999891200 0.166644810 0.416661450 0.999880460 0.749998150 0.749941220 0.077996210 0.750001480 0.500000670 0.077992020 0.499996910 0.749970910 0.078023390 0.000095240 0.499910180 0.078069690 0.499962370 0.999974330 0.077993710 0.249911260 0.250069730 0.078059210 0.250014760 0.999989430 0.077985910 0.000082790 0.250062860 0.078033310 0.499984280 0.500011170 0.077983410 0.250008760 0.749984060 0.077987480 0.249932360 0.499930040 0.078040060 0.000046990 0.749854880 0.078006760 0.750043760 0.249939230 0.077989980 0.749997540 0.000008540 0.077989440 0.499867310 0.250025910 0.078004640 0.999970620 0.000017580 0.077980580 0.332564290 0.333066800 0.156135010 0.084152760 0.582046060 0.156336450 0.084424650 0.333466770 0.156638480 0.833578280 0.582892890 0.155718890 0.584063130 0.082932760 0.155487350 0.583985370 0.832783090 0.155632620 0.333914000 0.082365760 0.155633750 0.834001700 0.832895710 0.155453610 0.583862980 0.582513010 0.155749460 0.584507310 0.332137530 0.155269360 0.333770110 0.583252550 0.155497760 0.834153240 0.332546450 0.155482100 0.333643200 0.832763960 0.155679180 0.083456720 0.083030880 0.155462700 0.083244050 0.833196170 0.155372790 0.833840010 0.082742160 0.155845390 0.419929820 0.415133710 0.233399190 0.419643010 0.163010920 0.234530840 0.167794790 0.414676060 0.236975440 0.668141000 0.165055290 0.235227620 0.167646710 0.667466770 0.234455900 0.917523930 0.915592510 0.234989590 0.915764910 0.667068500 0.234750870 0.667889640 0.915237170 0.234895450 0.167905540 0.163127480 0.234628410 0.915512750 0.415631080 0.234763950 0.917518290 0.165317830 0.234980000 0.667967580 0.415342110 0.235057670 0.418007870 0.914678410 0.234936310 0.417903500 0.665606650 0.235353930 0.167652670 0.915282490 0.234869510 0.667174330 0.665593750 0.235022980 0.475305740 0.352806100 0.330576150 0.396509540 0.509668160 0.318331730 0.251834790 0.431404310 0.323180810 0.085968790 0.511575220 0.320821090 0.390809750 0.440721950 0.338031930 0.169071910 0.422297500 0.313839630 0.532196210 0.465209100 0.403980690 0.283593970 0.594739220 0.430311470 0.399465410 0.473132670 0.410259540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66663381 0.66667162 0.99988530 0.41665440 0.91665054 0.99988372 0.41665394 0.66667217 0.99988538 0.16664451 0.91666707 0.99986439 0.91664051 0.41665248 0.99989306 0.91662391 0.16664948 0.99986618 0.66665214 0.41665337 0.99986653 0.16663786 0.16665953 0.99989131 0.91662634 0.91669981 0.99986907 0.91662994 0.66668503 0.99989035 0.66664831 0.91666695 0.99986851 0.16664187 0.66668236 0.99988906 0.66668561 0.16664579 0.99986646 0.41666808 0.41665664 0.99988900 0.41666931 0.16664690 0.99989120 0.16664481 0.41666145 0.99988046 0.74999815 0.74994122 0.07799621 0.75000148 0.50000067 0.07799202 0.49999691 0.74997091 0.07802339 0.00009524 0.49991018 0.07806969 0.49996237 0.99997433 0.07799371 0.24991126 0.25006973 0.07805921 0.25001476 0.99998943 0.07798591 0.00008279 0.25006286 0.07803331 0.49998428 0.50001117 0.07798341 0.25000876 0.74998406 0.07798748 0.24993236 0.49993004 0.07804006 0.00004699 0.74985488 0.07800676 0.75004376 0.24993923 0.07798998 0.74999754 0.00000854 0.07798944 0.49986731 0.25002591 0.07800464 0.99997062 0.00001758 0.07798058 0.33256429 0.33306680 0.15613501 0.08415276 0.58204606 0.15633645 0.08442465 0.33346677 0.15663848 0.83357828 0.58289289 0.15571889 0.58406313 0.08293276 0.15548735 0.58398537 0.83278309 0.15563262 0.33391400 0.08236576 0.15563375 0.83400170 0.83289571 0.15545361 0.58386298 0.58251301 0.15574946 0.58450731 0.33213753 0.15526936 0.33377011 0.58325255 0.15549776 0.83415324 0.33254645 0.15548210 0.33364320 0.83276396 0.15567918 0.08345672 0.08303088 0.15546270 0.08324405 0.83319617 0.15537279 0.83384001 0.08274216 0.15584539 0.41992982 0.41513371 0.23339919 0.41964301 0.16301092 0.23453084 0.16779479 0.41467606 0.23697544 0.66814100 0.16505529 0.23522762 0.16764671 0.66746677 0.23445590 0.91752393 0.91559251 0.23498959 0.91576491 0.66706850 0.23475087 0.66788964 0.91523717 0.23489545 0.16790554 0.16312748 0.23462841 0.91551275 0.41563108 0.23476395 0.91751829 0.16531783 0.23498000 0.66796758 0.41534211 0.23505767 0.41800787 0.91467841 0.23493631 0.41790350 0.66560665 0.23535393 0.16765267 0.91528249 0.23486951 0.66717433 0.66559375 0.23502298 0.47530574 0.35280610 0.33057615 0.39650954 0.50966816 0.31833173 0.25183479 0.43140431 0.32318081 0.08596879 0.51157522 0.32082109 0.39080975 0.44072195 0.33803193 0.16907191 0.42229750 0.31383963 0.53219621 0.46520910 0.40398069 0.28359397 0.59473922 0.43031147 0.39946541 0.47313267 0.41025954 position of ions in cartesian coordinates (Angst): 11.08656317 6.40107225 29.04907771 9.70081209 8.80125411 29.04903181 8.31506440 6.40107753 29.04908003 6.92906908 8.80141283 29.04847022 12.47239385 4.00050422 29.04930316 11.08633068 1.60009115 29.04852223 9.70080272 4.00051276 29.04853239 2.77136606 1.60018765 29.04925231 15.24422411 8.80172718 29.04860619 13.85831960 6.40120101 29.04922442 12.47256054 8.80141167 29.04858992 5.54326207 6.40117537 29.04918695 8.31526929 1.60005573 29.04853036 6.92927258 4.00054416 29.04918520 5.54336973 1.60006638 29.04924912 4.15731625 4.00059035 29.04893709 12.47241613 7.20058840 2.26597787 11.08692011 4.80077495 2.26585614 9.70084197 7.20087347 2.26676752 2.77228300 4.79990611 2.26811264 11.08634048 9.60129057 2.26590524 4.15699019 2.40105378 2.26780817 8.31528004 9.60143555 2.26567863 1.38712884 2.40098781 2.26705572 8.31506262 4.80087577 2.26560600 6.92932125 7.20099973 2.26572425 5.54231225 4.80009680 2.26725182 4.15730400 7.19975940 2.26628438 9.70118578 2.39980077 2.26579688 8.31519506 0.00008200 2.26578119 6.92798500 2.40063304 2.26622278 11.08667171 0.00016880 2.26552378 5.53344617 3.19795322 4.53609833 4.15953646 5.58853680 4.54195065 2.78456401 3.20179354 4.55072535 12.47303661 5.59666767 4.52400904 6.93518312 0.79628197 4.51728225 11.09107880 7.99599768 4.52150269 4.15866159 0.79083790 4.52153552 13.86360915 7.99707901 4.51630202 9.70236221 5.59302024 4.52489717 8.32156188 3.18903080 4.51094911 6.93370717 5.60012096 4.51758468 11.09162816 3.19295706 4.51712972 8.31545416 7.99581401 4.52285537 1.38555384 0.79722407 4.51656610 5.54169976 7.99996389 4.51395400 9.70337782 0.79445191 4.52768417 6.95699288 3.98592169 6.78080897 5.55618297 1.56515539 6.81368613 4.15906006 3.98152755 6.88470765 8.32258819 1.58478448 6.83392926 5.55875097 6.40870692 6.81150894 15.24803734 8.79109540 6.82701392 13.85085484 6.40488291 6.82007853 12.47839712 8.78768359 6.82427893 2.76584096 1.56627454 6.81652077 12.45422841 3.99069721 6.82045853 11.08886464 1.58730527 6.82673531 9.70811797 3.98792265 6.82899181 9.70488547 8.78231863 6.82546601 8.32301149 6.39084690 6.83759887 6.93257110 8.78811873 6.82352531 11.08658074 6.39072304 6.82798398 7.22543018 3.38748084 9.60403385 7.22138157 4.89359772 9.24830394 5.18353535 4.14214446 9.38918140 3.78901903 4.91190842 9.32062585 6.77598870 4.23160813 9.82064223 4.21546843 4.05470509 9.11779761 8.47926954 4.46672240 11.73661265 6.44108511 5.71041065 12.50158526 7.05162034 4.54280086 11.91902837 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4222908E+04 (-0.2538713E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.469014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793523 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400428.17663384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42633530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076426 eigenvalues EBANDS = 2457.82079428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.90819206 eV energy without entropy = 4222.90742779 energy(sigma->0) = 4222.90793730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327272E+04 (-0.3930125E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.469014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793523 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400428.17663384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42633530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00175116 eigenvalues EBANDS = -1869.44916761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.36428526 eV energy without entropy = -104.36253410 energy(sigma->0) = -104.36370154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218142E+03 (-0.3013133E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.469014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793523 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400428.17663384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42633530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01395812 eigenvalues EBANDS = -2191.27908523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.17849360 eV energy without entropy = -426.19245172 energy(sigma->0) = -426.18314631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8463221E+01 (-0.8338547E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.469014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793523 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400428.17663384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42633530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01121258 eigenvalues EBANDS = -2199.73956036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.64171427 eV energy without entropy = -434.65292685 energy(sigma->0) = -434.64545180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2864772E+00 (-0.2857573E+00) number of electron 674.0000014 magnetization 69.8563330 augmentation part 188.5307081 magnetization 53.9564398 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.469014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10153E+02 rms(broyden)= 0.10153E+02 rms(prec ) = 0.10222E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793523 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400428.17663384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42633530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01118998 eigenvalues EBANDS = -2200.02601497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92819148 eV energy without entropy = -434.93938146 energy(sigma->0) = -434.93192147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.5063245E+02 (-0.1081651E+02) number of electron 674.0000016 magnetization 66.8515224 augmentation part 199.1799309 magnetization 50.0065666 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.634210 electrons x Angstroem Tr[quadrupol] -14393.055024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011767 eV added-field ion interaction 11.487611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71055E+01 rms(broyden)= 0.71051E+01 rms(prec ) = 0.75339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 0.9568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.12802608 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399627.40870899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.55879373 PAW double counting = 52232.30191663 -50524.22539113 entropy T*S EENTRO = 0.00892862 eigenvalues EBANDS = -2877.99637559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.29573754 eV energy without entropy = -384.30466615 energy(sigma->0) = -384.29871374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.3930397E+03 (-0.4179263E+02) number of electron 674.0000013 magnetization 65.1939234 augmentation part 182.2960022 magnetization 46.7005562 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.227848 electrons x Angstroem Tr[quadrupol] -14409.929104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.134681 eV added-field ion interaction -149.969672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14496E+02 rms(broyden)= 0.14496E+02 rms(prec ) = 0.19263E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 1.1328 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1202.54782893 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400464.73831340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.54059548 PAW double counting = 56623.87532212 -54953.12537833 entropy T*S EENTRO = 0.01239043 eigenvalues EBANDS = -2223.78498204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -777.33546369 eV energy without entropy = -777.34785412 energy(sigma->0) = -777.33959384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10103 total energy-change (2. order) : 0.2748675E+03 (-0.1187056E+02) number of electron 674.0000015 magnetization 62.6009292 augmentation part 196.3676653 magnetization 49.9029376 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.714883 electrons x Angstroem Tr[quadrupol] -14407.845780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.215626 eV added-field ion interaction 81.576051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91920E+01 rms(broyden)= 0.91916E+01 rms(prec ) = 0.10488E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6566 1.4624 0.3442 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.01260788 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400128.27856875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87166651 PAW double counting = 58726.83937122 -57081.97549071 entropy T*S EENTRO = 0.01404097 eigenvalues EBANDS = -2492.28867593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.46797569 eV energy without entropy = -502.48201666 energy(sigma->0) = -502.47265601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.9609120E+02 (-0.6726869E+01) number of electron 674.0000015 magnetization 60.4409651 augmentation part 201.2399314 magnetization 47.9966112 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.243279 electrons x Angstroem Tr[quadrupol] -14385.802250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001731 eV added-field ion interaction 5.132426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52992E+01 rms(broyden)= 0.52990E+01 rms(prec ) = 0.67563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.7219 0.5701 0.4218 0.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78287674 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399496.19299454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.35222157 PAW double counting = 61281.80311823 -59664.12481174 entropy T*S EENTRO = 0.00550742 eigenvalues EBANDS = -2929.33976875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.37677795 eV energy without entropy = -406.38228537 energy(sigma->0) = -406.37861376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.1174367E+02 (-0.4174169E+01) number of electron 674.0000015 magnetization 58.8268701 augmentation part 200.0951617 magnetization 43.9807759 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.824020 electrons x Angstroem Tr[quadrupol] -14405.894284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097332 eV added-field ion interaction -49.365475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45320E+01 rms(broyden)= 0.45315E+01 rms(prec ) = 0.64213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 1.8874 0.6376 0.3950 0.3950 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.18937457 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400013.08012694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65206836 PAW double counting = 61627.03547622 -60001.15893127 entropy T*S EENTRO = -0.01668815 eigenvalues EBANDS = -2354.59135639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.63311049 eV energy without entropy = -394.61642234 energy(sigma->0) = -394.62754777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.6815450E+01 (-0.2366589E+01) number of electron 674.0000016 magnetization 56.6912168 augmentation part 200.1602887 magnetization 41.0615421 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.164636 electrons x Angstroem Tr[quadrupol] -14417.332816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction -5.438131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44390E+01 rms(broyden)= 0.44385E+01 rms(prec ) = 0.57206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.2179 0.7752 0.4168 0.4168 0.1344 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21325831 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400253.77594560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37512021 PAW double counting = 62111.25851234 -60486.33321678 entropy T*S EENTRO = -0.01325872 eigenvalues EBANDS = -2152.87920316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81766027 eV energy without entropy = -387.80440156 energy(sigma->0) = -387.81324070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9919 total energy-change (2. order) : 0.1097106E+02 (-0.6670394E+00) number of electron 674.0000015 magnetization 55.9897177 augmentation part 200.2983748 magnetization 40.6649231 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.319765 electrons x Angstroem Tr[quadrupol] -14411.626756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002991 eV added-field ion interaction 12.470365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29029E+01 rms(broyden)= 0.29028E+01 rms(prec ) = 0.36293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.0755 0.6745 0.6745 0.3800 0.3800 0.1328 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.11955582 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400133.39464952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57666869 PAW double counting = 63010.71156580 -61395.48039805 entropy T*S EENTRO = -0.00008530 eigenvalues EBANDS = -2268.71633445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.84660389 eV energy without entropy = -376.84651859 energy(sigma->0) = -376.84657546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) : 0.2292399E+01 (-0.3272077E+00) number of electron 674.0000015 magnetization 55.3658820 augmentation part 200.8449504 magnetization 39.5857864 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.490182 electrons x Angstroem Tr[quadrupol] -14406.200615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007029 eV added-field ion interaction 13.266346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23965E+01 rms(broyden)= 0.23965E+01 rms(prec ) = 0.30346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 2.0729 0.6140 0.6140 0.4324 0.4324 0.1334 0.2932 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.91149826 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400002.92918566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85292000 PAW double counting = 62661.70109666 -61044.10101152 entropy T*S EENTRO = -0.00556490 eigenvalues EBANDS = -2400.32103130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55420535 eV energy without entropy = -374.54864045 energy(sigma->0) = -374.55235038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.6595785E+00 (-0.1342843E+00) number of electron 674.0000015 magnetization 54.1053375 augmentation part 200.9356178 magnetization 38.2351551 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.529199 electrons x Angstroem Tr[quadrupol] -14402.838259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008193 eV added-field ion interaction 14.322311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14792E+01 rms(broyden)= 0.14791E+01 rms(prec ) = 0.17159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5975 2.1263 0.6719 0.6719 0.5752 0.3878 0.3878 0.1331 0.2182 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.96629961 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399928.91811633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74368519 PAW double counting = 62607.33201728 -60989.34163074 entropy T*S EENTRO = -0.01310683 eigenvalues EBANDS = -2473.00084814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.89462686 eV energy without entropy = -373.88152002 energy(sigma->0) = -373.89025791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.3074975E+01 (-0.1114391E+00) number of electron 674.0000015 magnetization 51.7588238 augmentation part 200.9989807 magnetization 35.8913049 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.589131 electrons x Angstroem Tr[quadrupol] -14399.423413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010154 eV added-field ion interaction 21.217514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11734E+01 rms(broyden)= 0.11733E+01 rms(prec ) = 0.12560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 2.1380 0.8345 0.8345 0.5722 0.5722 0.3831 0.3831 0.1332 0.2243 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.85954219 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399859.71162023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71284385 PAW double counting = 62774.44579949 -61158.10923689 entropy T*S EENTRO = -0.00482739 eigenvalues EBANDS = -2547.49917645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.96960232 eV energy without entropy = -376.96477493 energy(sigma->0) = -376.96799319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.6282169E+01 (-0.1304295E+00) number of electron 674.0000015 magnetization 49.3673211 augmentation part 200.8508259 magnetization 34.3914886 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.718772 electrons x Angstroem Tr[quadrupol] -14397.225736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015114 eV added-field ion interaction 21.597456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15250E+01 rms(broyden)= 0.15250E+01 rms(prec ) = 0.18502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 1.8815 1.0407 1.0407 0.7514 0.7514 0.3766 0.3766 0.3148 0.1332 0.2274 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.23452418 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399838.62637563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23513965 PAW double counting = 62830.36071204 -61213.65451374 entropy T*S EENTRO = -0.02310885 eigenvalues EBANDS = -2572.11522199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25177120 eV energy without entropy = -383.22866235 energy(sigma->0) = -383.24406825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.3298680E+01 (-0.1434324E+00) number of electron 674.0000015 magnetization 47.1655124 augmentation part 200.5152592 magnetization 31.7546599 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.661740 electrons x Angstroem Tr[quadrupol] -14398.188080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012811 eV added-field ion interaction 17.909414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10734E+01 rms(broyden)= 0.10733E+01 rms(prec ) = 0.13107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.8167 1.8167 0.8660 0.7188 0.7188 0.5987 0.3711 0.3711 0.1332 0.2421 0.2147 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.54878510 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399880.56930301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19196844 PAW double counting = 62636.92783723 -61016.77752982 entropy T*S EENTRO = -0.00568420 eigenvalues EBANDS = -2531.20359808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.55045123 eV energy without entropy = -386.54476704 energy(sigma->0) = -386.54855650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.3645568E+01 (-0.1066523E+00) number of electron 674.0000015 magnetization 44.4400066 augmentation part 200.2966689 magnetization 29.8210598 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.677968 electrons x Angstroem Tr[quadrupol] -14398.874636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013447 eV added-field ion interaction 16.325816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75623E+00 rms(broyden)= 0.75620E+00 rms(prec ) = 0.85883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.9975 1.9975 0.9608 0.6857 0.6857 0.7310 0.3790 0.3790 0.1332 0.3142 0.2371 0.2170 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.96455078 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399907.90821841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.54482375 PAW double counting = 62590.08510203 -60968.74672817 entropy T*S EENTRO = -0.00551626 eigenvalues EBANDS = -2504.46710569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.19601885 eV energy without entropy = -390.19050259 energy(sigma->0) = -390.19418010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.3860697E+01 (-0.8458033E-01) number of electron 674.0000015 magnetization 41.3400070 augmentation part 200.3565511 magnetization 27.5887747 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.777371 electrons x Angstroem Tr[quadrupol] -14398.598176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017679 eV added-field ion interaction 34.955080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71750E+00 rms(broyden)= 0.71750E+00 rms(prec ) = 0.82702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.2209 2.0405 0.9431 0.9431 0.7491 0.7491 0.4927 0.3822 0.3822 0.1332 0.3287 0.2402 0.2159 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.58958282 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399885.53348953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.84478920 PAW double counting = 62610.03823572 -60989.25268616 entropy T*S EENTRO = -0.01035744 eigenvalues EBANDS = -2546.06986397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.05671625 eV energy without entropy = -394.04635881 energy(sigma->0) = -394.05326377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.3348932E+01 (-0.9667664E-01) number of electron 674.0000015 magnetization 37.5201476 augmentation part 200.4720411 magnetization 24.9708196 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.838704 electrons x Angstroem Tr[quadrupol] -14397.698424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020579 eV added-field ion interaction 40.215355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85750E+00 rms(broyden)= 0.85749E+00 rms(prec ) = 0.10266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 2.6132 2.0090 1.0535 1.0535 0.7752 0.7752 0.3763 0.3763 0.4597 0.4597 0.1332 0.3088 0.2314 0.2162 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.84695795 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399857.06078880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.70578459 PAW double counting = 62590.07228628 -60969.73810797 entropy T*S EENTRO = -0.01082363 eigenvalues EBANDS = -2580.55802988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.40564835 eV energy without entropy = -397.39482472 energy(sigma->0) = -397.40204047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11868 total energy-change (2. order) :-0.3013408E+01 (-0.1279489E+00) number of electron 674.0000015 magnetization 34.6573160 augmentation part 200.4771759 magnetization 23.4875805 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.844148 electrons x Angstroem Tr[quadrupol] -14397.659070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020847 eV added-field ion interaction 42.994979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89488E+00 rms(broyden)= 0.89487E+00 rms(prec ) = 0.10892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 2.9943 2.1610 1.1607 1.1607 0.7153 0.7153 0.6240 0.6240 0.3773 0.3773 0.3480 0.1332 0.2559 0.2398 0.2154 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.62631405 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399849.58403822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.89727679 PAW double counting = 62522.10982860 -60901.62357943 entropy T*S EENTRO = -0.01069996 eigenvalues EBANDS = -2592.17123150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.41905655 eV energy without entropy = -400.40835658 energy(sigma->0) = -400.41548989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11441 total energy-change (2. order) :-0.2172151E+01 (-0.6929331E-01) number of electron 674.0000015 magnetization 29.3452515 augmentation part 200.3308054 magnetization 19.3652275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.788980 electrons x Angstroem Tr[quadrupol] -14398.278445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018211 eV added-field ion interaction 37.831099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85457E+00 rms(broyden)= 0.85456E+00 rms(prec ) = 0.10355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 4.2708 2.2869 1.4009 1.4009 0.7075 0.7075 0.7056 0.7056 0.3790 0.3790 0.3778 0.1332 0.2905 0.2381 0.2152 0.1876 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.46506988 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399866.90259209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.42062493 PAW double counting = 62459.21962163 -60838.25557641 entropy T*S EENTRO = -0.02098757 eigenvalues EBANDS = -2570.85444082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.59120732 eV energy without entropy = -402.57021974 energy(sigma->0) = -402.58421146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12652 total energy-change (2. order) :-0.3676820E+01 (-0.1705332E+00) number of electron 674.0000015 magnetization 26.9323132 augmentation part 200.0647717 magnetization 19.4196315 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.606773 electrons x Angstroem Tr[quadrupol] -14400.221014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010771 eV added-field ion interaction 27.284031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78633E+00 rms(broyden)= 0.78632E+00 rms(prec ) = 0.94163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8344 4.4953 2.3196 1.4261 1.4261 0.7076 0.7076 0.7078 0.7078 0.3792 0.3792 0.3773 0.2878 0.1332 0.2406 0.2148 0.1873 0.1969 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.92544218 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399913.42363835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.71429936 PAW double counting = 62343.01194057 -60721.15927860 entropy T*S EENTRO = -0.02949970 eigenvalues EBANDS = -2515.64436587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26802730 eV energy without entropy = -406.23852760 energy(sigma->0) = -406.25819406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.1178159E+01 (-0.3231739E-01) number of electron 674.0000015 magnetization 26.6853901 augmentation part 199.9863769 magnetization 20.3055921 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.510861 electrons x Angstroem Tr[quadrupol] -14401.275635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007635 eV added-field ion interaction 22.971265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73036E+00 rms(broyden)= 0.73036E+00 rms(prec ) = 0.86754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8043 4.4508 2.3034 1.4199 1.4199 0.7091 0.7091 0.7096 0.7096 0.3792 0.3792 0.2290 0.3832 0.1332 0.2900 0.2502 0.2192 0.2192 0.1874 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.61581193 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399931.87325707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.79816507 PAW double counting = 62289.53707061 -60667.41313084 entropy T*S EENTRO = -0.02279215 eigenvalues EBANDS = -2493.42512708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44618641 eV energy without entropy = -407.42339426 energy(sigma->0) = -407.43858903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) : 0.7410523E-01 (-0.2392159E-02) number of electron 674.0000015 magnetization 26.0775659 augmentation part 199.9838759 magnetization 19.8083020 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.501426 electrons x Angstroem Tr[quadrupol] -14401.389864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007355 eV added-field ion interaction 22.547013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72225E+00 rms(broyden)= 0.72225E+00 rms(prec ) = 0.85701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 4.4804 2.3121 1.4213 1.4213 0.7082 0.7082 0.7096 0.7096 0.3790 0.3790 0.2948 0.2948 0.3830 0.1332 0.2926 0.2486 0.2169 0.2255 0.1876 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.19183988 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399933.27576238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89067965 PAW double counting = 62284.19507731 -60662.06077652 entropy T*S EENTRO = -0.02206699 eigenvalues EBANDS = -2491.62814525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.37208118 eV energy without entropy = -407.35001419 energy(sigma->0) = -407.36472552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10557 total energy-change (2. order) :-0.2871091E+00 (-0.2011281E-02) number of electron 674.0000015 magnetization 25.8423366 augmentation part 199.9724860 magnetization 19.8856369 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.480689 electrons x Angstroem Tr[quadrupol] -14401.681681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006760 eV added-field ion interaction 21.614577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71397E+00 rms(broyden)= 0.71397E+00 rms(prec ) = 0.84132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 4.4933 2.3142 1.4227 1.4227 0.7085 0.7085 0.7094 0.7094 0.4167 0.4167 0.3790 0.3790 0.3836 0.1332 0.2925 0.2497 0.2242 0.2174 0.1875 0.1806 0.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.25999914 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399937.10691765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.63628596 PAW double counting = 62270.94967233 -60648.78315357 entropy T*S EENTRO = -0.02000946 eigenvalues EBANDS = -2486.93214010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65919024 eV energy without entropy = -407.63918078 energy(sigma->0) = -407.65252042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) :-0.8521125E-01 (-0.5748557E-03) number of electron 674.0000015 magnetization 26.5556840 augmentation part 199.9710905 magnetization 20.7166885 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.473617 electrons x Angstroem Tr[quadrupol] -14401.771366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006562 eV added-field ion interaction 21.296556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71461E+00 rms(broyden)= 0.71461E+00 rms(prec ) = 0.84167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7848 4.4483 2.2964 1.4149 1.4149 1.0838 0.7046 0.7046 0.7118 0.7118 0.4687 0.4687 0.3789 0.3789 0.3807 0.1332 0.2931 0.2522 0.2208 0.2208 0.2117 0.1879 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.94217615 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399938.11963387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.56397131 PAW double counting = 62266.96628658 -60644.79773070 entropy T*S EENTRO = -0.01920866 eigenvalues EBANDS = -2485.61733542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74440149 eV energy without entropy = -407.72519284 energy(sigma->0) = -407.73799861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) : 0.3558563E+00 (-0.1125874E-02) number of electron 674.0000015 magnetization 28.9755172 augmentation part 199.9814782 magnetization 22.7534895 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.493519 electrons x Angstroem Tr[quadrupol] -14401.547066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007125 eV added-field ion interaction 22.191473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70251E+00 rms(broyden)= 0.70251E+00 rms(prec ) = 0.82621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 4.5701 3.3017 2.3176 1.4127 1.4127 0.7816 0.7816 0.7398 0.7398 0.7204 0.7204 0.3782 0.3782 0.4086 0.3530 0.1332 0.3003 0.2439 0.2371 0.2158 0.1878 0.1813 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.83652984 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399935.80645438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.88161897 PAW double counting = 62278.17607280 -60656.02476908 entropy T*S EENTRO = -0.02208207 eigenvalues EBANDS = -2488.76653441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38854522 eV energy without entropy = -407.36646315 energy(sigma->0) = -407.38118453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14962 total energy-change (2. order) : 0.7788648E+00 (-0.1058850E-01) number of electron 674.0000015 magnetization 33.8958207 augmentation part 200.0072750 magnetization 26.1926051 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.544738 electrons x Angstroem Tr[quadrupol] -14400.996620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008681 eV added-field ion interaction 24.494569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63135E+00 rms(broyden)= 0.63135E+00 rms(prec ) = 0.73012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 6.5714 5.0507 2.3600 1.4165 1.4165 0.9953 0.9953 0.7233 0.7233 0.7135 0.7135 0.3781 0.3781 0.4454 0.3736 0.3736 0.1332 0.2951 0.2436 0.2350 0.2159 0.1877 0.1808 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.13806987 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399932.54566377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.65350412 PAW double counting = 62293.06583785 -60670.82993532 entropy T*S EENTRO = -0.02466609 eigenvalues EBANDS = -2494.40390019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.60968041 eV energy without entropy = -406.58501433 energy(sigma->0) = -406.60145839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16857 total energy-change (2. order) : 0.4543129E+00 (-0.3061346E-01) number of electron 674.0000015 magnetization 35.6843333 augmentation part 199.9939831 magnetization 25.8633104 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.591377 electrons x Angstroem Tr[quadrupol] -14400.151047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010231 eV added-field ion interaction 26.591735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63473E+00 rms(broyden)= 0.63472E+00 rms(prec ) = 0.68819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 6.9254 5.0139 2.3674 1.4175 1.4175 1.0033 1.0033 0.7229 0.7229 0.7128 0.7128 0.3781 0.3781 0.4368 0.3791 0.3791 0.1332 0.2951 0.2436 0.2349 0.2159 0.1877 0.1808 0.1716 0.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.23368595 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399931.85354623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.62427996 PAW double counting = 62306.28832420 -60683.81256209 entropy T*S EENTRO = -0.01009875 eigenvalues EBANDS = -2497.96252364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.15536748 eV energy without entropy = -406.14526874 energy(sigma->0) = -406.15200123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12479 total energy-change (2. order) :-0.1410115E+00 (-0.2316838E-02) number of electron 674.0000015 magnetization 22.7473396 augmentation part 199.9839588 magnetization 12.5040769 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.616339 electrons x Angstroem Tr[quadrupol] -14399.657592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011113 eV added-field ion interaction 27.714175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69097E+00 rms(broyden)= 0.69097E+00 rms(prec ) = 0.74325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 6.9722 2.1726 2.1726 2.2388 1.4585 1.4585 0.9544 0.9544 0.7229 0.7229 0.6997 0.6997 0.6077 0.3781 0.3781 0.4258 0.3702 0.1332 0.2976 0.2639 0.2428 0.2354 0.2159 0.1877 0.1809 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.35524369 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399927.22136106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.60336987 PAW double counting = 62322.36583350 -60699.87452831 entropy T*S EENTRO = -0.00989184 eigenvalues EBANDS = -2503.85211796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.29637898 eV energy without entropy = -406.28648715 energy(sigma->0) = -406.29308171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17689 total energy-change (2. order) :-0.4633045E+01 (-0.1613814E+00) number of electron 674.0000015 magnetization 15.8556381 augmentation part 199.9135687 magnetization 10.6755587 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.317936 electrons x Angstroem Tr[quadrupol] -14403.970004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002957 eV added-field ion interaction 8.604658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61234E+00 rms(broyden)= 0.61230E+00 rms(prec ) = 0.62741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 8.3466 2.6684 2.6684 2.1978 1.5163 1.5163 0.9773 0.9773 0.7221 0.7221 0.6956 0.6956 0.5620 0.5620 0.3781 0.3781 0.3728 0.1332 0.3074 0.2888 0.2158 0.2365 0.2413 0.2413 0.1877 0.1809 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.25388319 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399982.12210076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94792803 PAW double counting = 62186.63650964 -60564.04911751 entropy T*S EENTRO = -0.02503455 eigenvalues EBANDS = -2429.90856502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92942387 eV energy without entropy = -410.90438932 energy(sigma->0) = -410.92107902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16863 total energy-change (2. order) :-0.1894771E+01 (-0.4398701E-01) number of electron 674.0000015 magnetization 7.1205384 augmentation part 199.8400041 magnetization 4.4924754 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.104885 electrons x Angstroem Tr[quadrupol] -14406.781612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 1.899810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58350E+00 rms(broyden)= 0.58348E+00 rms(prec ) = 0.60181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 10.7203 2.8717 2.8717 2.1669 1.5650 1.5650 0.9845 0.9845 0.7219 0.7219 0.6917 0.6917 0.6181 0.6181 0.3781 0.3781 0.3741 0.3432 0.1332 0.2959 0.2766 0.2428 0.2356 0.2158 0.1712 0.1807 0.1878 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55167059 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400018.01690967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23352865 PAW double counting = 62131.43088649 -60508.80505774 entropy T*S EENTRO = 0.00318819 eigenvalues EBANDS = -2387.55857459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82419496 eV energy without entropy = -412.82738315 energy(sigma->0) = -412.82525769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16836 total energy-change (2. order) :-0.1233992E+01 (-0.3667019E-01) number of electron 674.0000015 magnetization 3.2043123 augmentation part 199.8299485 magnetization 2.0075876 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.111351 electrons x Angstroem Tr[quadrupol] -14410.155267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -6.668102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40074E+00 rms(broyden)= 0.40072E+00 rms(prec ) = 0.44151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 12.3164 2.8071 2.8071 2.1553 1.5741 1.5741 0.9379 0.9379 0.7226 0.7226 0.7222 0.7222 0.6218 0.6218 0.3781 0.3781 0.4153 0.3419 0.3419 0.1332 0.2904 0.2621 0.2421 0.2355 0.2159 0.1877 0.1713 0.1807 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.98371681 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400053.97602592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05088596 PAW double counting = 62082.47724826 -60459.93035362 entropy T*S EENTRO = 0.01010079 eigenvalues EBANDS = -2343.01083194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05818654 eV energy without entropy = -414.06828734 energy(sigma->0) = -414.06155347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15293 total energy-change (2. order) :-0.3732421E+00 (-0.1068915E-01) number of electron 674.0000015 magnetization 3.3860721 augmentation part 199.8600618 magnetization 3.0083495 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.245767 electrons x Angstroem Tr[quadrupol] -14411.440451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001767 eV added-field ion interaction -10.317823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36284E+00 rms(broyden)= 0.36283E+00 rms(prec ) = 0.39329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 12.9687 2.7746 2.7746 2.1048 1.6062 1.6062 1.0154 1.0154 0.7247 0.7247 0.7385 0.7385 0.7098 0.5664 0.5664 0.3781 0.3781 0.4163 0.3884 0.1332 0.3291 0.2962 0.2558 0.2430 0.2356 0.2159 0.1877 0.1809 0.1713 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33259229 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400062.21487005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61207322 PAW double counting = 62079.99368861 -60457.73011651 entropy T*S EENTRO = 0.00704222 eigenvalues EBANDS = -2330.76891158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43142869 eV energy without entropy = -414.43847091 energy(sigma->0) = -414.43377609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13363 total energy-change (2. order) :-0.2906575E+00 (-0.3060335E-02) number of electron 674.0000015 magnetization 3.2410290 augmentation part 199.9014060 magnetization 2.9395711 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.256185 electrons x Angstroem Tr[quadrupol] -14411.446683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001920 eV added-field ion interaction -8.462141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34115E+00 rms(broyden)= 0.34115E+00 rms(prec ) = 0.38589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 15.2491 2.7294 2.7294 1.9490 1.9490 1.6200 1.2677 1.2677 0.8614 0.8614 0.7226 0.7226 0.6362 0.6362 0.5774 0.5774 0.3781 0.3781 0.3743 0.3743 0.1332 0.2978 0.2850 0.2159 0.2452 0.2352 0.2363 0.1877 0.1808 0.1706 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18812083 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400052.14734244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25095383 PAW double counting = 62118.39523506 -60496.58770056 entropy T*S EENTRO = 0.00622872 eigenvalues EBANDS = -2342.16465477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72208621 eV energy without entropy = -414.72831493 energy(sigma->0) = -414.72416245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14769 total energy-change (2. order) :-0.5305770E+00 (-0.6128125E-02) number of electron 674.0000015 magnetization 3.2234478 augmentation part 199.9709491 magnetization 2.9999208 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.252086 electrons x Angstroem Tr[quadrupol] -14411.254448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001859 eV added-field ion interaction -6.822493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33161E+00 rms(broyden)= 0.33160E+00 rms(prec ) = 0.38820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 16.9401 2.7261 2.7261 2.2325 2.2325 1.3503 1.3503 1.3392 0.8731 0.8731 0.7222 0.7222 0.6487 0.6487 0.5886 0.5886 0.3781 0.3781 0.3853 0.3853 0.1332 0.3082 0.2935 0.2560 0.2431 0.2356 0.2159 0.1877 0.2028 0.1808 0.1703 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82783010 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400034.03724442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53074709 PAW double counting = 62182.23395766 -60561.24405855 entropy T*S EENTRO = 0.00671732 eigenvalues EBANDS = -2360.90768549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25266317 eV energy without entropy = -415.25938049 energy(sigma->0) = -415.25490227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13959 total energy-change (2. order) :-0.3428696E+00 (-0.4013527E-02) number of electron 674.0000015 magnetization 2.4951052 augmentation part 200.0064073 magnetization 2.2389693 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.225389 electrons x Angstroem Tr[quadrupol] -14410.587244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction -12.824659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23841E+00 rms(broyden)= 0.23840E+00 rms(prec ) = 0.27965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 18.5825 2.6370 2.6370 2.3450 2.3450 1.3996 1.3996 1.3006 0.8891 0.8891 0.7219 0.7219 0.6883 0.6883 0.5699 0.5699 0.5566 0.3781 0.3781 0.3661 0.3661 0.1332 0.3001 0.2939 0.2356 0.2427 0.2427 0.2159 0.1877 0.1810 0.1777 0.1710 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.82603649 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400016.51127481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98947922 PAW double counting = 62213.53205722 -60592.96217187 entropy T*S EENTRO = 0.00395579 eigenvalues EBANDS = -2371.81068795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59553279 eV energy without entropy = -415.59948858 energy(sigma->0) = -415.59685139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12530 total energy-change (2. order) :-0.3306502E+00 (-0.1996094E-02) number of electron 674.0000015 magnetization 1.7757254 augmentation part 200.0347169 magnetization 1.6149024 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.197763 electrons x Angstroem Tr[quadrupol] -14410.092356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001144 eV added-field ion interaction -14.203003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18012E+00 rms(broyden)= 0.18012E+00 rms(prec ) = 0.20909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 19.9505 2.5341 2.5341 2.4004 2.4004 1.4253 1.4253 1.3991 0.9862 0.9862 0.7227 0.7227 0.7047 0.7047 0.6031 0.6031 0.6103 0.3781 0.3781 0.3693 0.3693 0.3477 0.1332 0.2969 0.2770 0.2159 0.2439 0.2361 0.2372 0.1877 0.1809 0.1719 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.44803522 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -400002.14007903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53107043 PAW double counting = 62207.13036384 -60586.65380847 entropy T*S EENTRO = 0.00409640 eigenvalues EBANDS = -2384.58293453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92618302 eV energy without entropy = -415.93027942 energy(sigma->0) = -415.92754848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.2219738E+00 (-0.1218730E-02) number of electron 674.0000015 magnetization 1.5432671 augmentation part 200.0582289 magnetization 1.4825983 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.183181 electrons x Angstroem Tr[quadrupol] -14409.800432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction -8.783398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13529E+00 rms(broyden)= 0.13529E+00 rms(prec ) = 0.15273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 20.6581 2.5047 2.5047 2.4272 2.4272 1.5111 1.4220 1.4220 1.0230 1.0230 0.7230 0.7230 0.7367 0.7367 0.6024 0.6024 0.5505 0.5505 0.3781 0.3781 0.3971 0.3760 0.1332 0.3123 0.2929 0.2707 0.2159 0.2416 0.2364 0.2364 0.1877 0.1809 0.1719 0.1725 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86780270 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399983.40963647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19499029 PAW double counting = 62188.95466945 -60568.43833501 entropy T*S EENTRO = 0.00396782 eigenvalues EBANDS = -2408.65868871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14815681 eV energy without entropy = -416.15212462 energy(sigma->0) = -416.14947941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.1722442E+00 (-0.5241857E-03) number of electron 674.0000015 magnetization 1.4711777 augmentation part 200.0745173 magnetization 1.4465387 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.149337 electrons x Angstroem Tr[quadrupol] -14409.514669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -4.932806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13946E+00 rms(broyden)= 0.13946E+00 rms(prec ) = 0.16668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 21.1041 2.5055 2.5055 2.5091 2.5091 1.6615 1.4188 1.4188 0.9918 0.9918 0.8661 0.8661 0.7229 0.7229 0.6577 0.6577 0.5944 0.5944 0.3781 0.3781 0.3981 0.3800 0.3426 0.1332 0.2989 0.2882 0.2159 0.2497 0.2400 0.2400 0.2351 0.1877 0.1809 0.1720 0.1720 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71872368 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399970.65254387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96779264 PAW double counting = 62182.71337848 -60562.17583009 entropy T*S EENTRO = 0.00348585 eigenvalues EBANDS = -2425.23248080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32040100 eV energy without entropy = -416.32388685 energy(sigma->0) = -416.32156295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11970 total energy-change (2. order) :-0.1320074E+00 (-0.1032466E-02) number of electron 674.0000015 magnetization 1.4438293 augmentation part 200.0959270 magnetization 1.4167599 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.066836 electrons x Angstroem Tr[quadrupol] -14408.503559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -3.603547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15640E+00 rms(broyden)= 0.15640E+00 rms(prec ) = 0.19940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 21.2761 2.5103 2.5103 2.5749 2.5749 1.8064 1.4229 1.4229 0.9717 0.9717 0.9497 0.9497 0.7225 0.7225 0.6665 0.6665 0.5844 0.5844 0.3781 0.3781 0.4294 0.3910 0.3620 0.1332 0.3111 0.2929 0.2712 0.2413 0.2413 0.2352 0.2159 0.2143 0.1877 0.1809 0.1719 0.1719 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04850454 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399944.24232663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74288375 PAW double counting = 62183.02363171 -60562.49054396 entropy T*S EENTRO = 0.00283595 eigenvalues EBANDS = -2452.87446693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45240845 eV energy without entropy = -416.45524440 energy(sigma->0) = -416.45335376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11387 total energy-change (2. order) : 0.1542968E-01 (-0.6614448E-03) number of electron 674.0000015 magnetization 1.5286126 augmentation part 200.1102180 magnetization 1.4859620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.018129 electrons x Angstroem Tr[quadrupol] -14407.714171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.707022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13695E+00 rms(broyden)= 0.13694E+00 rms(prec ) = 0.17518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 21.3761 2.5181 2.5181 2.6254 2.6254 2.0829 1.4478 1.4478 1.0014 1.0014 1.0185 1.0185 0.7221 0.7221 0.6722 0.6722 0.5805 0.5805 0.5813 0.3781 0.3781 0.4016 0.3671 0.3479 0.1332 0.3003 0.2888 0.2559 0.2159 0.2423 0.2364 0.2364 0.1877 0.1809 0.1666 0.1719 0.1719 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94515076 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399922.35171158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67759921 PAW double counting = 62183.65862068 -60563.12392038 entropy T*S EENTRO = 0.00321517 eigenvalues EBANDS = -2477.58300574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43697877 eV energy without entropy = -416.44019394 energy(sigma->0) = -416.43805049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) :-0.1047095E+00 (-0.1307298E-02) number of electron 674.0000015 magnetization 1.7095700 augmentation part 200.1363578 magnetization 1.6115315 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.060245 electrons x Angstroem Tr[quadrupol] -14406.173258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 1.989988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85814E-01 rms(broyden)= 0.85811E-01 rms(prec ) = 0.10071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 21.3937 3.3464 2.5203 2.5203 2.3255 2.3255 1.4436 1.4436 1.1161 1.1161 1.0182 1.0182 0.7222 0.7222 0.6727 0.6727 0.5864 0.5864 0.5554 0.5554 0.3781 0.3781 0.3777 0.3777 0.3308 0.1332 0.2968 0.2864 0.2159 0.2510 0.2415 0.2360 0.2360 0.1877 0.1809 0.1721 0.1721 0.1666 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64206337 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399885.01430711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44473714 PAW double counting = 62188.34163099 -60567.83039226 entropy T*S EENTRO = 0.00241765 eigenvalues EBANDS = -2517.46491121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54168831 eV energy without entropy = -416.54410596 energy(sigma->0) = -416.54249420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12800 total energy-change (2. order) :-0.2039141E+00 (-0.1658640E-02) number of electron 674.0000015 magnetization 1.6561784 augmentation part 200.1641658 magnetization 1.4591337 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.164859 electrons x Angstroem Tr[quadrupol] -14404.281317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction 5.937401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62343E-01 rms(broyden)= 0.62338E-01 rms(prec ) = 0.63568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 21.5091 4.0075 2.5215 2.5215 2.3757 2.3757 1.4022 1.4022 1.4121 1.0173 1.0173 0.9698 0.7224 0.7224 0.6879 0.6879 0.6305 0.6305 0.5952 0.5952 0.3781 0.3781 0.3842 0.3842 0.3513 0.1332 0.3139 0.2900 0.2900 0.2159 0.2442 0.2442 0.2356 0.2367 0.1877 0.1809 0.1720 0.1720 0.1665 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.58878763 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399839.76874383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11278385 PAW double counting = 62196.80458757 -60576.32649547 entropy T*S EENTRO = 0.00290793 eigenvalues EBANDS = -2566.49650317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74560237 eV energy without entropy = -416.74851030 energy(sigma->0) = -416.74657168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.7737583E-01 (-0.6815558E-03) number of electron 674.0000015 magnetization 1.3201275 augmentation part 200.1804623 magnetization 1.0808337 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.238377 electrons x Angstroem Tr[quadrupol] -14403.049973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction 8.585127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58695E-01 rms(broyden)= 0.58693E-01 rms(prec ) = 0.60255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 21.7409 4.5521 2.5295 2.5295 2.4312 2.4312 1.4330 1.3734 1.3734 1.0341 1.0341 0.9250 0.7223 0.7223 0.7364 0.7364 0.7542 0.7542 0.6039 0.6039 0.5393 0.3781 0.3781 0.3978 0.3682 0.3441 0.1332 0.2990 0.2910 0.2787 0.2159 0.2446 0.2417 0.2372 0.2360 0.1877 0.1809 0.1720 0.1720 0.1665 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.23564681 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399811.59749293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96971163 PAW double counting = 62201.71119483 -60581.24928831 entropy T*S EENTRO = 0.00287084 eigenvalues EBANDS = -2597.23269419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82297820 eV energy without entropy = -416.82584904 energy(sigma->0) = -416.82393515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.3704951E-01 (-0.4406873E-03) number of electron 674.0000015 magnetization 0.9553995 augmentation part 200.1927796 magnetization 0.7417376 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.291568 electrons x Angstroem Tr[quadrupol] -14402.108727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction 10.500794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52483E-01 rms(broyden)= 0.52482E-01 rms(prec ) = 0.55073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 21.8434 5.5280 2.5349 2.5349 2.4368 2.4368 1.5921 1.2946 1.2946 1.1763 1.1763 0.9538 0.9538 0.7222 0.7222 0.7904 0.7104 0.7104 0.6033 0.6033 0.6184 0.3781 0.3781 0.4248 0.3986 0.3619 0.3414 0.1332 0.2961 0.2921 0.2721 0.2159 0.2442 0.2399 0.2387 0.2355 0.1877 0.1809 0.1720 0.1720 0.1665 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.15048925 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399790.43279968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88586413 PAW double counting = 62205.00053265 -60584.57306617 entropy T*S EENTRO = 0.00281152 eigenvalues EBANDS = -2620.23093253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86002772 eV energy without entropy = -416.86283923 energy(sigma->0) = -416.86096489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.4602515E-01 (-0.6369295E-03) number of electron 674.0000015 magnetization 0.4981223 augmentation part 200.2056258 magnetization 0.3207676 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.347747 electrons x Angstroem Tr[quadrupol] -14400.896997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003538 eV added-field ion interaction 12.524089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59192E-01 rms(broyden)= 0.59191E-01 rms(prec ) = 0.68364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 22.0231 7.3728 2.5397 2.5397 2.5216 2.5216 2.0362 1.3836 1.3836 1.2217 1.2217 0.9379 0.9379 0.7223 0.7223 0.7154 0.7154 0.7398 0.7398 0.5982 0.5982 0.5761 0.3781 0.3781 0.4082 0.3569 0.3569 0.1332 0.3216 0.2990 0.2878 0.2675 0.2159 0.2423 0.2423 0.2376 0.2357 0.1877 0.1809 0.1720 0.1720 0.1665 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.17273345 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399764.42894675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78750398 PAW double counting = 62213.38737017 -60593.04177393 entropy T*S EENTRO = 0.00245963 eigenvalues EBANDS = -2648.12247254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90605286 eV energy without entropy = -416.90851250 energy(sigma->0) = -416.90687274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.1019398E+00 (-0.5678463E-03) number of electron 674.0000015 magnetization 0.1493894 augmentation part 200.2057890 magnetization 0.0581191 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.369658 electrons x Angstroem Tr[quadrupol] -14400.889405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003998 eV added-field ion interaction 27.651142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55171E-01 rms(broyden)= 0.55170E-01 rms(prec ) = 0.65254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.2184 8.1798 2.5408 2.5408 2.5951 2.5951 2.1662 1.4083 1.4083 1.2238 1.2238 0.9512 0.9512 0.7223 0.7223 0.8005 0.8005 0.7052 0.7052 0.5823 0.5823 0.5621 0.3781 0.3781 0.4573 0.3687 0.3687 0.3439 0.1332 0.3037 0.2886 0.2886 0.2642 0.2159 0.2431 0.2407 0.2356 0.2382 0.1877 0.1809 0.1720 0.1720 0.1665 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.29932599 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399749.95516421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65883870 PAW double counting = 62220.94331836 -60600.67441984 entropy T*S EENTRO = 0.00214976 eigenvalues EBANDS = -2677.61911452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00799264 eV energy without entropy = -417.01014240 energy(sigma->0) = -417.00870923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.7484528E-01 (-0.2495788E-03) number of electron 674.0000015 magnetization -0.3856118 augmentation part 200.2026646 magnetization -0.3950236 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.364716 electrons x Angstroem Tr[quadrupol] -14400.459545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003891 eV added-field ion interaction 20.752412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41444E-01 rms(broyden)= 0.41443E-01 rms(prec ) = 0.47507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 22.8160 6.2952 2.4163 2.4163 2.6535 2.4552 1.4862 1.4862 1.0031 1.0031 1.0513 1.0513 0.7531 0.6883 0.6883 0.6246 0.6246 0.5248 0.5248 0.5904 0.3980 0.3608 0.3608 0.1418 0.3293 0.3143 0.2869 0.2869 0.1661 0.1809 0.1688 0.1716 0.1716 0.1904 0.2724 0.2228 0.2511 0.2411 0.2411 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.40070287 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399748.40273745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58190551 PAW double counting = 62223.03671063 -60602.80319196 entropy T*S EENTRO = 0.00207264 eigenvalues EBANDS = -2672.23537328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08283792 eV energy without entropy = -417.08491056 energy(sigma->0) = -417.08352880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12131 total energy-change (2. order) :-0.4777335E-02 (-0.5361598E-03) number of electron 674.0000015 magnetization -0.0326275 augmentation part 200.1846025 magnetization 0.1029439 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.294088 electrons x Angstroem Tr[quadrupol] -14401.136980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002530 eV added-field ion interaction 14.101350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33936E-01 rms(broyden)= 0.33933E-01 rms(prec ) = 0.34889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 22.3401 7.0030 2.3994 2.3994 2.7653 2.1927 1.6389 1.6389 1.1764 1.1764 1.0047 1.0047 0.7643 0.6977 0.6977 0.6155 0.6155 0.5309 0.5309 0.6014 0.4563 0.3761 0.3761 0.3574 0.3367 0.1451 0.1661 0.1809 0.1688 0.1712 0.1719 0.1905 0.3006 0.2934 0.2800 0.2220 0.2701 0.2392 0.2392 0.2418 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.75100218 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399769.35477474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63209386 PAW double counting = 62214.92505774 -60594.65423922 entropy T*S EENTRO = 0.00246242 eigenvalues EBANDS = -2644.72629061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08761526 eV energy without entropy = -417.09007767 energy(sigma->0) = -417.08843606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.4464959E-01 (-0.1531093E-03) number of electron 674.0000015 magnetization 0.1072672 augmentation part 200.1752696 magnetization 0.1637443 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.292929 electrons x Angstroem Tr[quadrupol] -14400.908540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002510 eV added-field ion interaction 12.297809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17963E-01 rms(broyden)= 0.17963E-01 rms(prec ) = 0.18773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 22.1714 8.2984 2.8583 2.3953 2.3953 1.9681 1.9681 1.5256 1.2936 1.2936 1.0069 1.0069 0.8629 0.6885 0.6885 0.6205 0.6205 0.5860 0.5860 0.6083 0.6083 0.3880 0.3880 0.3583 0.3583 0.1445 0.3138 0.3138 0.2871 0.2871 0.1661 0.1688 0.1717 0.1717 0.1809 0.1905 0.2230 0.2710 0.2393 0.2393 0.2417 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94748103 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399768.81174689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61012759 PAW double counting = 62215.74585251 -60595.42778802 entropy T*S EENTRO = 0.00226707 eigenvalues EBANDS = -2643.53553125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13226484 eV energy without entropy = -417.13453192 energy(sigma->0) = -417.13302053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.3210429E-01 (-0.1165386E-03) number of electron 674.0000015 magnetization 0.0100951 augmentation part 200.1682792 magnetization 0.0214212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.287927 electrons x Angstroem Tr[quadrupol] -14400.795455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002425 eV added-field ion interaction 11.228729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12541E-01 rms(broyden)= 0.12540E-01 rms(prec ) = 0.13381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 22.3537 8.9685 2.8680 2.3846 2.3846 2.0123 2.0123 1.3307 1.3307 1.3842 1.0113 1.0113 0.9987 0.7487 0.7487 0.6561 0.6561 0.5916 0.5916 0.5864 0.5864 0.4671 0.4019 0.3592 0.3592 0.3537 0.1367 0.3308 0.3062 0.2910 0.2910 0.1662 0.1809 0.1688 0.1719 0.1719 0.1902 0.2233 0.2706 0.2392 0.2392 0.2418 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87848535 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399768.86352672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59345553 PAW double counting = 62214.67058310 -60594.31369036 entropy T*S EENTRO = 0.00220109 eigenvalues EBANDS = -2642.46895025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16436913 eV energy without entropy = -417.16657022 energy(sigma->0) = -417.16510283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.2917603E-01 (-0.3517386E-04) number of electron 674.0000015 magnetization 0.0018022 augmentation part 200.1696920 magnetization 0.0217122 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.280993 electrons x Angstroem Tr[quadrupol] -14400.748700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002310 eV added-field ion interaction 10.119939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10599E-01 rms(broyden)= 0.10599E-01 rms(prec ) = 0.11433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 22.2849 9.6523 2.8535 2.3547 2.3547 2.0416 2.0416 1.4773 1.4773 1.3760 0.9984 0.9984 1.0794 0.8154 0.8154 0.7065 0.7065 0.5912 0.5912 0.5694 0.5694 0.5405 0.4266 0.1369 0.3732 0.3732 0.3617 0.3457 0.1662 0.1688 0.1719 0.1719 0.1810 0.1902 0.3056 0.3056 0.2885 0.2885 0.2234 0.2706 0.2396 0.2396 0.2409 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76981101 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399768.56095080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56102126 PAW double counting = 62211.51163479 -60591.14093636 entropy T*S EENTRO = 0.00220454 eigenvalues EBANDS = -2641.67340271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19354516 eV energy without entropy = -417.19574970 energy(sigma->0) = -417.19428001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11218 total energy-change (2. order) :-0.3985784E-01 (-0.5699727E-04) number of electron 674.0000015 magnetization 0.0798271 augmentation part 200.1716299 magnetization 0.0914778 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.268269 electrons x Angstroem Tr[quadrupol] -14400.761783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002105 eV added-field ion interaction 9.661693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92221E-02 rms(broyden)= 0.92217E-02 rms(prec ) = 0.11174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 18.1065 7.9491 2.5621 2.5621 2.5541 1.9323 1.9323 1.5869 1.0801 1.0801 0.8080 0.8080 0.9058 0.6801 0.6801 0.5994 0.5994 0.6553 0.5877 0.4606 0.4317 0.4317 0.3644 0.3587 0.1889 0.1753 0.1753 0.1700 0.1663 0.1669 0.3200 0.3094 0.2907 0.2847 0.2726 0.2221 0.2306 0.2461 0.2440 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.31176937 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399768.96825085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51952722 PAW double counting = 62208.34364193 -60587.95884007 entropy T*S EENTRO = 0.00231766 eigenvalues EBANDS = -2640.82064137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23340300 eV energy without entropy = -417.23572066 energy(sigma->0) = -417.23417556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.2305366E-01 (-0.3348011E-04) number of electron 674.0000015 magnetization 0.0640806 augmentation part 200.1706480 magnetization 0.0551048 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.260532 electrons x Angstroem Tr[quadrupol] -14400.776266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001986 eV added-field ion interaction 9.383038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91835E-02 rms(broyden)= 0.91830E-02 rms(prec ) = 0.11603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 17.9872 8.6144 2.5432 2.5432 2.5553 2.0129 2.0129 1.6412 1.1532 1.1532 0.8147 0.8147 0.9058 0.5970 0.5970 0.6601 0.6601 0.6507 0.6334 0.4866 0.4377 0.4377 0.3789 0.3589 0.1663 0.1670 0.1700 0.1752 0.1752 0.1888 0.3328 0.3161 0.3105 0.2893 0.2730 0.2688 0.2223 0.2319 0.2447 0.2447 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03323451 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399770.09883567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50367150 PAW double counting = 62208.79793974 -60588.41284482 entropy T*S EENTRO = 0.00239788 eigenvalues EBANDS = -2639.41909291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25645666 eV energy without entropy = -417.25885454 energy(sigma->0) = -417.25725595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9863 total energy-change (2. order) :-0.2640003E-01 (-0.1506410E-04) number of electron 674.0000015 magnetization 0.0222625 augmentation part 200.1707225 magnetization 0.0131138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.253777 electrons x Angstroem Tr[quadrupol] -14400.796025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001884 eV added-field ion interaction 9.139757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59911E-02 rms(broyden)= 0.59908E-02 rms(prec ) = 0.81956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 18.4788 8.6387 2.6021 2.6021 2.5954 2.0708 2.0708 1.7919 1.2233 1.2233 0.8275 0.8275 0.8835 0.7096 0.7096 0.7054 0.5926 0.5926 0.6292 0.5662 0.4977 0.4356 0.4356 0.3596 0.3596 0.1886 0.1752 0.1752 0.1700 0.1668 0.1663 0.3210 0.3117 0.3045 0.2891 0.2217 0.2729 0.2320 0.2443 0.2443 0.2398 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.79005513 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399770.73950727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47939995 PAW double counting = 62208.39764191 -60588.01317962 entropy T*S EENTRO = 0.00235563 eigenvalues EBANDS = -2638.53669551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28285669 eV energy without entropy = -417.28521232 energy(sigma->0) = -417.28364190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9319 total energy-change (2. order) :-0.1374843E-01 (-0.9379848E-05) number of electron 674.0000015 magnetization -0.0247052 augmentation part 200.1703625 magnetization -0.0261472 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.244093 electrons x Angstroem Tr[quadrupol] -14400.892883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001743 eV added-field ion interaction 8.790981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37381E-02 rms(broyden)= 0.37378E-02 rms(prec ) = 0.46441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 18.7128 9.1510 2.5580 2.5580 2.6104 2.3441 2.3441 1.8809 1.4921 1.0429 1.0429 0.8316 0.8316 0.8363 0.7348 0.6000 0.6000 0.6571 0.6571 0.6328 0.5373 0.4449 0.4449 0.3907 0.3583 0.3583 0.1505 0.1663 0.1720 0.1720 0.1686 0.1824 0.3139 0.3092 0.2976 0.2893 0.2719 0.2200 0.2573 0.2430 0.2430 0.2377 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44141997 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399772.93481033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47025502 PAW double counting = 62207.89049147 -60587.50681801 entropy T*S EENTRO = 0.00240257 eigenvalues EBANDS = -2635.99661893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29660512 eV energy without entropy = -417.29900769 energy(sigma->0) = -417.29740598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9670 total energy-change (2. order) :-0.8999090E-02 (-0.1238495E-04) number of electron 674.0000015 magnetization -0.0185462 augmentation part 200.1703738 magnetization -0.0107652 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.234022 electrons x Angstroem Tr[quadrupol] -14400.984649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001602 eV added-field ion interaction 8.428298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32723E-02 rms(broyden)= 0.32719E-02 rms(prec ) = 0.34933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 18.7125 9.9392 2.5897 2.5897 2.5988 2.5988 2.4627 1.8847 1.5484 1.0815 1.0815 0.8314 0.8314 0.8290 0.8124 0.6002 0.6002 0.6566 0.6566 0.6322 0.5754 0.4513 0.4513 0.4463 0.3689 0.3621 0.1389 0.1821 0.1663 0.1716 0.1716 0.1686 0.3351 0.3197 0.3074 0.2132 0.2910 0.2791 0.2721 0.2540 0.2379 0.2379 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.07887823 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399774.99449597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46463090 PAW double counting = 62207.17522178 -60586.79234757 entropy T*S EENTRO = 0.00239625 eigenvalues EBANDS = -2633.57696095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30560421 eV energy without entropy = -417.30800046 energy(sigma->0) = -417.30640296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8260 total energy-change (2. order) :-0.2005413E-02 (-0.4144493E-05) number of electron 674.0000015 magnetization 0.0238541 augmentation part 200.1701086 magnetization 0.0298994 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.230053 electrons x Angstroem Tr[quadrupol] -14400.979266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001548 eV added-field ion interaction 7.598970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22216E-02 rms(broyden)= 0.22213E-02 rms(prec ) = 0.23916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 14.6152 9.9835 2.7990 2.7990 1.5825 1.5825 1.9562 1.8150 1.5087 0.7975 0.7975 0.8739 0.8739 0.7759 0.6989 0.5898 0.5898 0.6256 0.5680 0.4387 0.4387 0.3804 0.1203 0.3590 0.3386 0.1823 0.1664 0.1708 0.1708 0.1686 0.3165 0.2947 0.2917 0.2327 0.2415 0.2415 0.2429 0.2735 0.2707 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.24960411 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399775.76721082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46424517 PAW double counting = 62207.16060767 -60586.77752849 entropy T*S EENTRO = 0.00239333 eigenvalues EBANDS = -2631.97679371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30760962 eV energy without entropy = -417.31000295 energy(sigma->0) = -417.30840740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7757 total energy-change (2. order) :-0.9171312E-03 (-0.3498013E-05) number of electron 674.0000015 magnetization 0.0034978 augmentation part 200.1695682 magnetization -0.0000609 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.227706 electrons x Angstroem Tr[quadrupol] -14401.308205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001517 eV added-field ion interaction 13.635936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18077E-02 rms(broyden)= 0.18074E-02 rms(prec ) = 0.19996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 14.6189 10.1385 3.4080 2.5599 1.6342 1.6342 2.0286 1.7781 1.6477 0.8045 0.8045 0.9064 0.9064 0.7956 0.5930 0.5930 0.6856 0.6206 0.6151 0.5246 0.4307 0.4307 0.1238 0.3775 0.3579 0.3290 0.3204 0.1837 0.1709 0.1709 0.1664 0.1684 0.2923 0.2769 0.2721 0.2252 0.2388 0.2388 0.2429 0.2461 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.28660070 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399776.40931370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46592523 PAW double counting = 62207.49632227 -60587.11074488 entropy T*S EENTRO = 0.00240351 eigenvalues EBANDS = -2637.37679299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30852676 eV energy without entropy = -417.31093026 energy(sigma->0) = -417.30932792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6680 total energy-change (2. order) :-0.6226885E-03 (-0.1069113E-05) number of electron 674.0000015 magnetization 0.0075359 augmentation part 200.1697390 magnetization 0.0079109 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.224950 electrons x Angstroem Tr[quadrupol] -14401.405218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 14.813211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98192E-03 rms(broyden)= 0.98161E-03 rms(prec ) = 0.11924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 14.5775 10.4926 3.6136 2.5344 1.6472 1.6472 2.0219 1.9040 1.7911 1.0772 1.0772 0.7862 0.7862 0.8517 0.5920 0.5920 0.6955 0.6271 0.6151 0.6151 0.4478 0.4478 0.3895 0.3720 0.1238 0.3523 0.3231 0.3203 0.1835 0.1664 0.1710 0.1710 0.1683 0.2083 0.2916 0.2721 0.2744 0.2387 0.2387 0.2489 0.2444 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.46391300 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399777.06103356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46620562 PAW double counting = 62207.29491590 -60586.90945013 entropy T*S EENTRO = 0.00238453 eigenvalues EBANDS = -2637.90315792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30914944 eV energy without entropy = -417.31153397 energy(sigma->0) = -417.30994429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6579 total energy-change (2. order) :-0.5137680E-03 (-0.9144202E-06) number of electron 674.0000015 magnetization 0.0087408 augmentation part 200.1696034 magnetization 0.0074907 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.222923 electrons x Angstroem Tr[quadrupol] -14401.427986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 14.679693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81593E-03 rms(broyden)= 0.81557E-03 rms(prec ) = 0.10586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 14.5602 10.7720 3.7757 2.5550 1.6661 1.6661 2.1678 2.0282 1.7696 1.3594 0.7885 0.7885 0.9655 0.8982 0.5870 0.5870 0.6970 0.6592 0.6592 0.6269 0.5577 0.4353 0.4353 0.1238 0.3795 0.3672 0.3434 0.3207 0.3207 0.1836 0.1664 0.1710 0.1710 0.1683 0.2067 0.2920 0.2721 0.2740 0.2387 0.2387 0.2490 0.2445 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.33042087 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399777.66121950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46724370 PAW double counting = 62207.30982529 -60586.92305182 entropy T*S EENTRO = 0.00239202 eigenvalues EBANDS = -2637.17234687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30966321 eV energy without entropy = -417.31205523 energy(sigma->0) = -417.31046055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5206 total energy-change (2. order) :-0.2452643E-03 (-0.4090650E-06) number of electron 674.0000015 magnetization 0.0000217 augmentation part 200.1696384 magnetization -0.0020130 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.222008 electrons x Angstroem Tr[quadrupol] -14401.406201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction 13.957107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72815E-03 rms(broyden)= 0.72778E-03 rms(prec ) = 0.93073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 14.6483 10.7146 4.0905 2.5307 2.2459 1.6574 1.6574 2.0511 1.7696 1.4535 1.1133 0.7920 0.7920 0.9103 0.7265 0.7265 0.5960 0.5960 0.6825 0.6265 0.5757 0.4380 0.4380 0.3933 0.1235 0.3766 0.3555 0.3353 0.3183 0.3183 0.1838 0.1664 0.1710 0.1710 0.1682 0.2059 0.2920 0.2722 0.2742 0.2387 0.2387 0.2489 0.2438 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60784710 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399777.96529748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46771188 PAW double counting = 62207.32896451 -60586.94192889 entropy T*S EENTRO = 0.00238994 eigenvalues EBANDS = -2636.14666865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30990848 eV energy without entropy = -417.31229841 energy(sigma->0) = -417.31070512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4072 total energy-change (2. order) :-0.1065304E-03 (-0.1544904E-06) number of electron 674.0000015 magnetization -0.0018577 augmentation part 200.1697575 magnetization -0.0019015 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.221102 electrons x Angstroem Tr[quadrupol] -14401.420239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 13.900141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37865E-03 rms(broyden)= 0.37796E-03 rms(prec ) = 0.51357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 11.3719 4.7919 4.7919 2.4508 1.9681 1.9681 1.3607 1.3607 1.3718 1.3718 1.0977 0.7694 0.7694 0.6863 0.6863 0.7363 0.7363 0.0894 0.6223 0.5046 0.5046 0.5447 0.4140 0.1721 0.1661 0.1687 0.1680 0.3916 0.3577 0.3450 0.3222 0.3105 0.2138 0.2921 0.2705 0.2750 0.2365 0.2375 0.2499 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55089302 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.25877749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46787731 PAW double counting = 62207.26962928 -60586.88326291 entropy T*S EENTRO = 0.00239588 eigenvalues EBANDS = -2635.79584322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31001501 eV energy without entropy = -417.31241089 energy(sigma->0) = -417.31081363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4009 total energy-change (2. order) :-0.6126013E-04 (-0.1099050E-06) number of electron 674.0000015 magnetization 0.0035487 augmentation part 200.1697830 magnetization 0.0038577 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.220627 electrons x Angstroem Tr[quadrupol] -14401.428953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction 13.870282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38834E-03 rms(broyden)= 0.38768E-03 rms(prec ) = 0.51199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 11.3517 4.9572 4.9572 2.5558 1.9127 1.9127 1.7220 1.3858 1.3858 1.3992 1.1875 0.7620 0.7620 0.6921 0.6921 0.8050 0.7404 0.6350 0.5419 0.5419 0.5427 0.0929 0.4148 0.4148 0.3689 0.3689 0.1660 0.1720 0.1690 0.1680 0.3363 0.3198 0.2139 0.3071 0.2918 0.2705 0.2750 0.2503 0.2370 0.2370 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.52104013 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.46576040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46810690 PAW double counting = 62207.29081767 -60586.90492724 entropy T*S EENTRO = 0.00239315 eigenvalues EBANDS = -2635.55881960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31007627 eV energy without entropy = -417.31246942 energy(sigma->0) = -417.31087399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3576 total energy-change (2. order) :-0.4177382E-04 (-0.1041520E-06) number of electron 674.0000015 magnetization 0.0022182 augmentation part 200.1697000 magnetization 0.0013897 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.220072 electrons x Angstroem Tr[quadrupol] -14401.438564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001417 eV added-field ion interaction 13.835342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27777E-03 rms(broyden)= 0.27684E-03 rms(prec ) = 0.32637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 11.4810 5.0157 5.0157 2.6355 2.0058 2.0058 1.7029 1.3694 1.3694 1.3317 1.3317 0.8865 0.7047 0.7047 0.7363 0.7363 0.7363 0.6634 0.5621 0.5621 0.5384 0.0960 0.4374 0.4374 0.3837 0.1659 0.1679 0.1687 0.1721 0.3599 0.3412 0.2128 0.3236 0.3149 0.3063 0.2906 0.2704 0.2749 0.2506 0.2367 0.2374 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.48610715 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.72283109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46872037 PAW double counting = 62207.35395591 -60586.96835748 entropy T*S EENTRO = 0.00239228 eigenvalues EBANDS = -2635.26717831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31011804 eV energy without entropy = -417.31251032 energy(sigma->0) = -417.31091547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3566 total energy-change (2. order) :-0.2675206E-04 (-0.7699261E-07) number of electron 674.0000015 magnetization -0.0010319 augmentation part 200.1697341 magnetization -0.0015914 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.219835 electrons x Angstroem Tr[quadrupol] -14401.443443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001414 eV added-field ion interaction 13.820485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18810E-03 rms(broyden)= 0.18673E-03 rms(prec ) = 0.20672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 11.5275 5.0027 5.0027 2.7506 2.1461 2.1461 1.7654 1.4416 1.4416 1.3314 1.3314 0.9586 0.7684 0.7684 0.7021 0.7021 0.7572 0.7137 0.6182 0.6182 0.5375 0.0998 0.4692 0.4266 0.4266 0.3766 0.3650 0.1660 0.1680 0.1691 0.1721 0.3424 0.3206 0.3073 0.2119 0.2915 0.2804 0.2741 0.2706 0.2361 0.2361 0.2505 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.47125268 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.83685560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46883860 PAW double counting = 62207.31643265 -60586.93084257 entropy T*S EENTRO = 0.00239496 eigenvalues EBANDS = -2635.13843862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31014479 eV energy without entropy = -417.31253975 energy(sigma->0) = -417.31094311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3446 total energy-change (2. order) :-0.1121936E-04 (-0.5527939E-07) number of electron 674.0000015 magnetization 0.0006238 augmentation part 200.1697817 magnetization 0.0008472 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.219701 electrons x Angstroem Tr[quadrupol] -14401.447134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001412 eV added-field ion interaction 13.812034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15860E-03 rms(broyden)= 0.15698E-03 rms(prec ) = 0.18817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 11.5180 5.2081 5.2081 2.9040 2.1991 2.1991 1.7765 1.3425 1.3425 1.3984 1.3984 1.1429 0.7210 0.7210 0.8321 0.7431 0.7431 0.7115 0.7115 0.6182 0.5632 0.5312 0.0965 0.4285 0.4285 0.1656 0.1686 0.1681 0.1723 0.3670 0.3670 0.2008 0.3407 0.3407 0.3186 0.2182 0.3043 0.2905 0.2702 0.2750 0.2363 0.2521 0.2468 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46280345 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.91296509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46883276 PAW double counting = 62207.25844647 -60586.87293676 entropy T*S EENTRO = 0.00239340 eigenvalues EBANDS = -2635.05380335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31015601 eV energy without entropy = -417.31254941 energy(sigma->0) = -417.31095381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2875 total energy-change (2. order) :-0.7274721E-05 (-0.3326222E-07) number of electron 674.0000015 magnetization 0.0006238 augmentation part 200.1697817 magnetization 0.0008472 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.219604 electrons x Angstroem Tr[quadrupol] -14401.449496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 13.805934 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.45670459 Ewald energy TEWEN = 349951.38643980 -Hartree energ DENC = -399778.98084456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46897458 PAW double counting = 62207.23692936 -60586.85126906 entropy T*S EENTRO = 0.00239421 eigenvalues EBANDS = -2634.98012552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31016329 eV energy without entropy = -417.31255750 energy(sigma->0) = -417.31096136 -------------------------------------------------------------------------------------------------------- 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 -74.0189 2 -74.0175 3 -74.0197 4 -74.0152 5 -74.0140 6 -73.9979 7 -74.0157 8 -74.0137 9 -73.9990 10 -74.0142 11 -74.0160 12 -74.0151 13 -73.9985 14 -74.0132 15 -74.0135 16 -73.9979 17 -74.5233 18 -74.5160 19 -74.5240 20 -74.5079 21 -74.5216 22 -74.5088 23 -74.5173 24 -74.4874 25 -74.5224 26 -74.5251 27 -74.5097 28 -74.4943 29 -74.5372 30 -74.5318 31 -74.4900 32 -74.5327 33 -74.4912 34 -74.4825 35 -74.5041 36 -74.4942 37 -74.4916 38 -74.4972 39 -74.4978 40 -74.4915 41 -74.4920 42 -74.5013 43 -74.4984 44 -74.4972 45 -74.4956 46 -74.5012 47 -74.4976 48 -74.4892 49 -74.0371 50 -73.9675 51 -74.3055 52 -73.9752 53 -73.9702 54 -73.9900 55 -73.9645 56 -74.0051 57 -73.9687 58 -73.9700 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67038 E6 (eV) : -19.9034 E8 (eV) : -17.7670 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385543.76959384768.50449************ -207.19150 345.44333 159.68180 Hartree395680.46448395081.67183************ -78.81839 227.35374 188.27292 E(xc) -2991.60805 -2992.35653 -3010.98756 -0.51716 0.44209 -0.18198 Local ************************799167.98305 257.83076 -564.83675 -358.75308 n-local 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-.186E+01 -.231E-04 -.201E-03 -.306E-03 ----------------------------------------------------------------------------------------------- -.133E+02 0.996E+00 0.355E+02 0.853E-13 -.284E-13 0.157E-10 0.133E+02 -.995E+00 -.356E+02 -.427E-03 -.592E-03 0.173E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08656 6.40107 29.04908 -0.007121 0.006722 -0.191846 9.70081 8.80125 29.04903 -0.001591 -0.003328 -0.194095 8.31506 6.40108 29.04908 0.004575 0.006791 -0.189907 6.92907 8.80141 29.04847 -0.002066 0.003828 -0.222240 12.47239 4.00050 29.04930 -0.010375 -0.003232 -0.185225 11.08633 1.60009 29.04852 -0.021721 -0.006327 -0.223093 9.70080 4.00051 29.04853 -0.002322 -0.001670 -0.220263 2.77137 1.60019 29.04925 -0.009502 -0.000739 -0.188272 15.24422 8.80173 29.04861 -0.002691 0.022409 -0.215943 13.85832 6.40120 29.04922 -0.004990 0.015227 -0.186214 12.47256 8.80141 29.04859 0.000145 0.004783 -0.217866 5.54326 6.40118 29.04919 0.001228 0.013313 -0.185005 8.31527 1.60006 29.04853 0.016910 -0.006861 -0.221568 6.92927 4.00054 29.04919 0.009888 -0.000545 -0.186193 5.54337 1.60007 29.04925 0.007972 -0.006031 -0.186348 4.15732 4.00059 29.04894 -0.002883 0.002288 -0.204188 12.47242 7.20059 2.26598 -0.006018 -0.024851 0.165244 11.08692 4.80077 2.26586 0.014129 0.007751 0.158968 9.70084 7.20087 2.26677 0.002585 -0.009239 0.209760 2.77228 4.79991 2.26811 0.045656 -0.042637 0.280941 11.08634 9.60129 2.26591 -0.017094 -0.007123 0.160372 4.15699 2.40105 2.26781 -0.020038 0.044687 0.262228 8.31528 9.60144 2.26568 0.018858 -0.000279 0.148931 1.38713 2.40099 2.26706 0.082249 0.038835 0.220466 8.31506 4.80088 2.26561 0.007338 0.013730 0.148511 6.92932 7.20100 2.26572 0.014963 -0.003317 0.154326 5.54231 4.80010 2.26725 -0.051605 -0.032267 0.239295 4.15730 7.19976 2.26628 -0.001787 -0.073088 0.186367 9.70119 2.39980 2.26580 0.020983 -0.028531 0.154754 8.31520 0.00008 2.26578 0.016328 0.010804 0.155737 6.92799 2.40063 2.26622 -0.059781 0.020508 0.180415 11.08667 0.00017 2.26552 -0.001432 0.014267 0.143193 5.53345 3.19795 4.53610 -0.000548 0.004591 0.013052 4.15954 5.58854 4.54195 0.002000 -0.003095 0.021686 2.78456 3.20179 4.55073 0.001207 0.001561 0.016589 12.47304 5.59667 4.52401 0.003213 -0.003878 0.030174 6.93518 0.79628 4.51728 -0.000583 0.005767 0.030761 11.09108 7.99600 4.52150 0.005890 0.006290 0.022632 4.15866 0.79084 4.52154 0.000894 0.008821 0.032166 13.86361 7.99708 4.51630 0.001761 0.000369 0.031089 9.70236 5.59302 4.52490 0.000778 -0.008499 0.021746 8.32156 3.18903 4.51095 -0.003463 -0.002099 0.029227 6.93371 5.60012 4.51758 -0.005008 -0.007003 0.028958 11.09163 3.19296 4.51713 -0.001129 -0.002499 0.033571 8.31545 7.99581 4.52286 -0.007284 0.005545 0.023571 1.38555 0.79722 4.51657 -0.001392 0.004213 0.028364 5.54170 7.99996 4.51395 -0.003206 -0.000558 0.032595 9.70338 0.79445 4.52768 0.001908 0.004950 0.022633 6.95699 3.98592 6.78081 -0.009900 0.012670 0.034521 5.55618 1.56516 6.81369 -0.007463 0.015684 0.004398 4.15906 3.98153 6.88471 0.006123 -0.003450 -0.123603 8.32259 1.58478 6.83393 0.001186 0.004062 -0.007479 5.55875 6.40871 6.81151 -0.005199 -0.023770 0.012350 15.24804 8.79110 6.82701 0.003228 0.007519 -0.017363 13.85085 6.40488 6.82008 0.006854 -0.012022 -0.006233 12.47840 8.78768 6.82428 -0.003575 -0.000307 -0.018586 2.76584 1.56627 6.81652 0.008517 0.015470 0.001250 12.45423 3.99070 6.82046 0.015790 -0.001852 -0.006555 11.08886 1.58731 6.82674 -0.007262 -0.004046 -0.011545 9.70812 3.98792 6.82899 -0.007183 0.003093 -0.013146 9.70489 8.78232 6.82547 -0.004588 0.000903 -0.016749 8.32301 6.39085 6.83760 -0.006874 -0.007709 0.005397 6.93257 8.78812 6.82353 0.001435 -0.002225 -0.019285 11.08658 6.39072 6.82798 -0.001856 -0.000801 -0.017111 7.22543 3.38748 9.60403 0.136102 -0.166083 -0.037839 7.22138 4.89360 9.24830 0.226495 0.331417 -0.473016 5.18354 4.14214 9.38918 -0.307774 0.000958 -0.131038 3.78902 4.91191 9.32063 -0.016870 -0.013852 0.035079 6.77599 4.23161 9.82064 -0.589324 -0.091943 -1.683995 4.21547 4.05471 9.11780 -0.003019 0.009243 0.102591 8.47927 4.46672 11.73661 0.871715 0.540183 0.112522 6.44109 5.71041 12.50159 0.060228 0.995570 -0.244079 7.05162 4.54280 11.91903 -0.402615 -1.599065 2.349456 ----------------------------------------------------------------------------------- total drift: 0.000187 0.000362 0.001539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9805405987 eV energy without entropy= -454.9829348072 energy(sigma->0) = -454.98133867 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 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 7.198 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 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.616 0.352 2.118 66 1.149 0.635 0.351 2.136 67 1.131 0.707 0.331 2.168 68 1.166 0.621 0.348 2.136 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.524 0.695 0.120 1.339 -------------------------------------------------- tot 29.45 21.53 462.36 513.34 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): 5562.616 User time (sec): 5069.549 System time (sec): 493.067 Elapsed time (sec): 5567.932 Maximum memory used (kb): 219428. Average memory used (kb): N/A Minor page faults: 171814 Major page faults: 0 Voluntary context switches: 3774