vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.14 17:23:44 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 1.000- 8 2.77 12 2.77 5 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.76 27 2.77 24 2.77 34 2.77 28 2.77 18 2.77 35 2.77 17 2.77 16 2.79 5 2.80 10 2.80 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.79 8 2.80 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 34 2.77 22 2.77 33 2.77 28 2.77 31 2.77 26 2.78 25 2.78 16 2.79 14 2.80 12 2.80 28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.80 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.351 0.331- 69 0.98 66 1.59 67 2.20 66 0.396 0.512 0.317- 69 1.00 65 1.59 67 2.20 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.20 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.97 67 1.59 51 2.64 69 0.388 0.439 0.335- 65 0.98 66 1.00 67 1.60 70 0.169 0.421 0.314- 68 0.97 67 1.01 71 0.530 0.468 0.404- 72 0.284 0.596 0.430- 73 0.400 0.471 0.415- 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) 0.666677350 0.666747340 0.999585000 0.416727180 0.916694180 0.999582800 0.416731570 0.666742020 0.999593390 0.166710290 0.916726000 0.999535970 0.916671870 0.416680700 0.999579660 0.916623910 0.166648530 0.999520620 0.666714030 0.416705300 0.999535510 0.166676130 0.166689870 0.999578190 0.916643580 0.916857040 0.999541090 0.916649740 0.666823460 0.999585000 0.666715560 0.916735610 0.999535830 0.166690640 0.666799610 0.999597510 0.666852060 0.166657880 0.999527360 0.416798520 0.416699950 0.999594400 0.416810800 0.166666960 0.999584300 0.166713530 0.416725050 0.999537950 0.750099890 0.749878630 0.078256640 0.750102830 0.500098160 0.078242300 0.500093710 0.749984350 0.078352240 0.000457860 0.499753890 0.078486440 0.499975240 0.000002440 0.078244530 0.249784570 0.250346380 0.078444510 0.250155900 0.000041850 0.078223530 0.000387420 0.250298140 0.078363460 0.500039800 0.500137720 0.078231640 0.250152540 0.750008230 0.078240960 0.249857060 0.499820840 0.078416230 0.000294150 0.749537070 0.078310370 0.750262380 0.249841720 0.078239450 0.750117650 0.000108210 0.078245470 0.499635080 0.250187030 0.078294340 0.999986970 0.000123690 0.078223800 0.332666360 0.333134530 0.156115430 0.084259980 0.582034990 0.156332380 0.084500840 0.333502750 0.156579890 0.833697090 0.582912000 0.155723770 0.584132750 0.082990730 0.155509320 0.584071030 0.832849880 0.155641150 0.333977850 0.082464870 0.155638070 0.834100400 0.832913480 0.155484970 0.583964580 0.582525050 0.155760190 0.584539630 0.332192500 0.155316440 0.333854090 0.583208210 0.155539710 0.834228410 0.332578950 0.155499780 0.333683540 0.832824820 0.155693530 0.083519660 0.083081810 0.155475350 0.083332080 0.833196980 0.155417240 0.833913410 0.082795760 0.155863760 0.419980810 0.415230370 0.233497030 0.419700640 0.163090920 0.234477060 0.168042700 0.414629600 0.236675640 0.668244630 0.165095300 0.235169030 0.167805960 0.667347010 0.234451830 0.917628760 0.915629040 0.234924880 0.915950980 0.666995380 0.234699020 0.667989730 0.915241360 0.234821380 0.168012880 0.163214090 0.234550290 0.915706240 0.415646470 0.234684820 0.917607020 0.165318100 0.234909680 0.668035830 0.415373230 0.234988990 0.418096750 0.914699510 0.234862540 0.417997150 0.665593480 0.235317040 0.167763080 0.915289030 0.234801480 0.667282050 0.665607940 0.234951010 0.475529180 0.351363410 0.330994030 0.396145580 0.511509480 0.317379130 0.251079950 0.431019850 0.323207780 0.086053250 0.509938740 0.320937200 0.387586500 0.439412990 0.335345260 0.168796290 0.421256300 0.313879320 0.530266430 0.467831910 0.403989910 0.284109530 0.596125350 0.430288240 0.399500720 0.470885380 0.414557350 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) 0.66667735 0.66674734 0.99958500 0.41672718 0.91669418 0.99958280 0.41673157 0.66674202 0.99959339 0.16671029 0.91672600 0.99953597 0.91667187 0.41668070 0.99957966 0.91662391 0.16664853 0.99952062 0.66671403 0.41670530 0.99953551 0.16667613 0.16668987 0.99957819 0.91664358 0.91685704 0.99954109 0.91664974 0.66682346 0.99958500 0.66671556 0.91673561 0.99953583 0.16669064 0.66679961 0.99959751 0.66685206 0.16665788 0.99952736 0.41679852 0.41669995 0.99959440 0.41681080 0.16666696 0.99958430 0.16671353 0.41672505 0.99953795 0.75009989 0.74987863 0.07825664 0.75010283 0.50009816 0.07824230 0.50009371 0.74998435 0.07835224 0.00045786 0.49975389 0.07848644 0.49997524 0.00000244 0.07824453 0.24978457 0.25034638 0.07844451 0.25015590 0.00004185 0.07822353 0.00038742 0.25029814 0.07836346 0.50003980 0.50013772 0.07823164 0.25015254 0.75000823 0.07824096 0.24985706 0.49982084 0.07841623 0.00029415 0.74953707 0.07831037 0.75026238 0.24984172 0.07823945 0.75011765 0.00010821 0.07824547 0.49963508 0.25018703 0.07829434 0.99998697 0.00012369 0.07822380 0.33266636 0.33313453 0.15611543 0.08425998 0.58203499 0.15633238 0.08450084 0.33350275 0.15657989 0.83369709 0.58291200 0.15572377 0.58413275 0.08299073 0.15550932 0.58407103 0.83284988 0.15564115 0.33397785 0.08246487 0.15563807 0.83410040 0.83291348 0.15548497 0.58396458 0.58252505 0.15576019 0.58453963 0.33219250 0.15531644 0.33385409 0.58320821 0.15553971 0.83422841 0.33257895 0.15549978 0.33368354 0.83282482 0.15569353 0.08351966 0.08308181 0.15547535 0.08333208 0.83319698 0.15541724 0.83391341 0.08279576 0.15586376 0.41998081 0.41523037 0.23349703 0.41970064 0.16309092 0.23447706 0.16804270 0.41462960 0.23667564 0.66824463 0.16509530 0.23516903 0.16780596 0.66734701 0.23445183 0.91762876 0.91562904 0.23492488 0.91595098 0.66699538 0.23469902 0.66798973 0.91524136 0.23482138 0.16801288 0.16321409 0.23455029 0.91570624 0.41564647 0.23468482 0.91760702 0.16531810 0.23490968 0.66803583 0.41537323 0.23498899 0.41809675 0.91469951 0.23486254 0.41799715 0.66559348 0.23531704 0.16776308 0.91528903 0.23480148 0.66728205 0.66560794 0.23495101 0.47552918 0.35136341 0.33099403 0.39614558 0.51150948 0.31737913 0.25107995 0.43101985 0.32320778 0.08605325 0.50993874 0.32093720 0.38758650 0.43941299 0.33534526 0.16879629 0.42125630 0.31387932 0.53026643 0.46783191 0.40398991 0.28410953 0.59612535 0.43028824 0.39950072 0.47088538 0.41455735 position of ions in cartesian coordinates (Angst): 11.08746564 6.40179928 29.04035327 9.70186091 8.80167312 29.04028935 8.31631228 6.40174820 29.04059702 6.93012505 8.80197864 29.03892883 12.47289797 4.00077517 29.04019813 11.08632541 1.60008203 29.03848288 9.70177676 4.00101137 29.03891547 2.77195854 1.60047896 29.04015542 15.24528685 8.80323683 29.03907758 13.85930650 6.40253015 29.04035327 12.47368674 8.80207092 29.03892476 5.54445275 6.40230115 29.04071672 8.31718172 1.60017181 29.03867869 6.93095884 4.00096000 29.04062636 5.54504961 1.60025899 29.04033293 4.15843071 4.00120100 29.03898635 12.47319715 7.19998744 2.27354399 11.08858420 4.80171101 2.27312738 9.70198969 7.20100252 2.27632140 2.77543694 4.79840549 2.28022024 5.54318901 0.00002343 2.27319217 4.15711918 2.40371004 2.27900207 2.77368544 0.00040182 2.27258207 1.39181051 2.40324686 2.27664737 8.31637969 4.80209084 2.27281768 6.93104931 7.20123180 2.27308845 5.54087207 4.79904831 2.27818047 4.15828247 7.19670794 2.27510498 9.70306905 2.39886453 2.27304458 8.31707922 0.00103898 2.27321948 6.92630345 2.40218004 2.27463927 11.08744120 0.00118761 2.27258991 5.53495327 3.19860353 4.53552948 4.16066383 5.58843052 4.54183240 2.78560818 3.20213901 4.54902317 12.47445978 5.59685116 4.52415082 6.93627634 0.79683857 4.51792053 11.09239876 7.99663897 4.52175051 4.15991890 0.79178950 4.52166102 13.86480194 7.99724963 4.51721310 9.70355538 5.59313584 4.52520890 8.32222493 3.18955859 4.51231690 6.93439245 5.59969523 4.51880343 11.09264173 3.19326911 4.51764337 8.31623878 7.99639836 4.52327227 1.38653398 0.79771308 4.51693362 5.54268023 7.99997167 4.51524538 9.70448873 0.79496656 4.52821786 6.95809403 3.98684978 6.78365145 5.55726538 1.56592351 6.81212369 4.16155106 3.98108146 6.87599774 8.32395892 1.58516864 6.83222708 5.55985267 6.40755704 6.81139070 15.24940208 8.79144614 6.82513394 13.85251244 6.40418085 6.81857216 12.47953004 8.78772382 6.82212701 2.76751114 1.56710613 6.81425120 12.45645892 3.99084498 6.81815962 11.08984988 1.58730786 6.82469234 9.70904716 3.98822145 6.82699649 9.70598784 8.78252123 6.82332281 8.32397677 6.39072045 6.83652713 6.93383145 8.78818152 6.82154887 11.08785368 6.39085929 6.82589308 7.21990995 3.37362880 9.61617427 7.22755365 4.91127722 9.22062862 5.17303528 4.13845305 9.38996495 3.78088368 4.89619570 9.32399913 6.73299670 4.21904010 9.74258799 4.20664082 4.04470797 9.11895070 8.47241367 4.49190541 11.73688051 6.45448501 5.72371963 12.50091038 7.03955408 4.52122342 12.04389011 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4219483E+04 (-0.2538418E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.606587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000070 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211239 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400171.28295965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03420762 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00166378 eigenvalues EBANDS = 2457.79384324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.48283547 eV energy without entropy = 4219.48117169 energy(sigma->0) = 4219.48228088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4324948E+04 (-0.3928197E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.606587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000070 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211239 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400171.28295965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03420762 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00286870 eigenvalues EBANDS = -1867.14962155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.46516180 eV energy without entropy = -105.46229309 energy(sigma->0) = -105.46420556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3213514E+03 (-0.3008373E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.606587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000070 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211239 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400171.28295965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03420762 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01509064 eigenvalues EBANDS = -2188.51893543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.81651634 eV energy without entropy = -426.83160697 energy(sigma->0) = -426.82154655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8523284E+01 (-0.8421143E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.606587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000070 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211239 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400171.28295965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03420762 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01540600 eigenvalues EBANDS = -2197.04253485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33980039 eV energy without entropy = -435.35520640 energy(sigma->0) = -435.34493573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2842833E+00 (-0.2836509E+00) number of electron 674.0000014 magnetization 69.8829332 augmentation part 188.3696027 magnetization 53.5996789 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.606587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10085E+02 rms(broyden)= 0.10085E+02 rms(prec ) = 0.10159E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211239 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400171.28295965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03420762 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01544257 eigenvalues EBANDS = -2197.32685467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62408365 eV energy without entropy = -435.63952621 energy(sigma->0) = -435.62923117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.4749747E+02 (-0.1077809E+02) number of electron 674.0000015 magnetization 67.0208960 augmentation part 199.5146789 magnetization 51.0185363 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.830223 electrons x Angstroem Tr[quadrupol] -14387.909987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020164 eV added-field ion interaction 10.088191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72632E+01 rms(broyden)= 0.72626E+01 rms(prec ) = 0.77572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 0.9149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72020858 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399315.79273821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.21585712 PAW double counting = 52176.61316497 -50468.77195545 entropy T*S EENTRO = 0.02179741 eigenvalues EBANDS = -2930.56498757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.12660874 eV energy without entropy = -388.14840615 energy(sigma->0) = -388.13387455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.4024224E+03 (-0.4402352E+02) number of electron 674.0000013 magnetization 65.4195131 augmentation part 181.9483717 magnetization 46.7087275 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.494839 electrons x Angstroem Tr[quadrupol] -14408.669691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.234055 eV added-field ion interaction -137.054236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14654E+02 rms(broyden)= 0.14654E+02 rms(prec ) = 0.19630E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6199 1.0816 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1215.36389036 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400216.93611734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03940230 PAW double counting = 56242.51138705 -54568.50199681 entropy T*S EENTRO = 0.00674640 eigenvalues EBANDS = -2242.46433817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -790.54898182 eV energy without entropy = -790.55572822 energy(sigma->0) = -790.55123062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) : 0.2921573E+03 (-0.1165378E+02) number of electron 674.0000014 magnetization 62.6196021 augmentation part 195.9594994 magnetization 50.2400566 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.284839 electrons x Angstroem Tr[quadrupol] -14406.521318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152725 eV added-field ion interaction 61.848862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91460E+01 rms(broyden)= 0.91457E+01 rms(prec ) = 0.10376E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 1.4194 0.3377 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.34831979 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399935.16674641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.30331883 PAW double counting = 58253.01609662 -56603.90131058 entropy T*S EENTRO = -0.01579508 eigenvalues EBANDS = -2407.40756428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.39163673 eV energy without entropy = -498.37584165 energy(sigma->0) = -498.38637170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.9019154E+02 (-0.6917853E+01) number of electron 674.0000014 magnetization 60.2638304 augmentation part 200.8884685 magnetization 48.0357814 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.242727 electrons x Angstroem Tr[quadrupol] -14385.592007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001724 eV added-field ion interaction -4.397831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54134E+01 rms(broyden)= 0.54132E+01 rms(prec ) = 0.70409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.7131 0.6156 0.3892 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25262760 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399309.94517346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87732762 PAW double counting = 60999.26820909 -59379.59687936 entropy T*S EENTRO = -0.00045765 eigenvalues EBANDS = -2851.48779170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.20009345 eV energy without entropy = -408.19963581 energy(sigma->0) = -408.19994091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) : 0.1084003E+02 (-0.4386195E+01) number of electron 674.0000015 magnetization 58.5998438 augmentation part 200.0156382 magnetization 43.6235338 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.358968 electrons x Angstroem Tr[quadrupol] -14409.287020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162795 eV added-field ion interaction -56.817231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45441E+01 rms(broyden)= 0.45436E+01 rms(prec ) = 0.64141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 1.8735 0.6469 0.3974 0.3974 0.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.67215550 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399890.89662557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61103089 PAW double counting = 61480.62667337 -59854.00970983 entropy T*S EENTRO = -0.02297641 eigenvalues EBANDS = -2213.77265228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.36005993 eV energy without entropy = -397.33708352 energy(sigma->0) = -397.35240113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.8350184E+01 (-0.2400729E+01) number of electron 674.0000015 magnetization 56.8958077 augmentation part 199.4695562 magnetization 41.4755859 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.707021 electrons x Angstroem Tr[quadrupol] -14420.112083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014624 eV added-field ion interaction -23.357493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45624E+01 rms(broyden)= 0.45622E+01 rms(prec ) = 0.58021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6734 2.1563 0.7247 0.4112 0.4112 0.1303 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.28006519 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -400122.60697400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89448884 PAW double counting = 61989.83661684 -60364.88556944 entropy T*S EENTRO = -0.00252910 eigenvalues EBANDS = -2007.95801819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00987546 eV energy without entropy = -389.00734636 energy(sigma->0) = -389.00903243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.1437794E+02 (-0.7585811E+00) number of electron 674.0000015 magnetization 55.9456507 augmentation part 200.4843204 magnetization 39.9982254 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005357 electrons x Angstroem Tr[quadrupol] -14411.402972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.208949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27588E+01 rms(broyden)= 0.27580E+01 rms(prec ) = 0.34417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 2.0759 0.6302 0.6302 0.3683 0.3683 0.1292 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44323225 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399925.82929575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40006768 PAW double counting = 62744.96379781 -61129.05558047 entropy T*S EENTRO = 0.00071603 eigenvalues EBANDS = -2202.98691889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63193695 eV energy without entropy = -374.63265298 energy(sigma->0) = -374.63217562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) :-0.4900459E+00 (-0.3277293E+00) number of electron 674.0000015 magnetization 55.2945127 augmentation part 200.8365249 magnetization 39.2649310 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.237895 electrons x Angstroem Tr[quadrupol] -14406.744641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction 6.439644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23266E+01 rms(broyden)= 0.23265E+01 rms(prec ) = 0.29695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 2.0853 0.5195 0.5195 0.4764 0.4089 0.4089 0.1295 0.2209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09017016 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399815.11946286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10051657 PAW double counting = 62512.94109949 -60895.35936568 entropy T*S EENTRO = -0.00567635 eigenvalues EBANDS = -2321.20130859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12198286 eV energy without entropy = -375.11630651 energy(sigma->0) = -375.12009074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) : 0.8261653E+00 (-0.1323710E+00) number of electron 674.0000015 magnetization 53.9041556 augmentation part 200.8857288 magnetization 37.8986838 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.270408 electrons x Angstroem Tr[quadrupol] -14403.964142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002139 eV added-field ion interaction 9.740129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15061E+01 rms(broyden)= 0.15061E+01 rms(prec ) = 0.17708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 2.1369 0.7676 0.7676 0.6022 0.3901 0.3901 0.1294 0.2409 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39017186 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399753.29714122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33580333 PAW double counting = 62502.97925513 -60885.33626097 entropy T*S EENTRO = -0.01035506 eigenvalues EBANDS = -2383.78933499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.29581753 eV energy without entropy = -374.28546247 energy(sigma->0) = -374.29236584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) :-0.3607603E+01 (-0.1345426E+00) number of electron 674.0000015 magnetization 51.8579599 augmentation part 201.0288103 magnetization 35.8121985 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.352226 electrons x Angstroem Tr[quadrupol] -14398.626809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003629 eV added-field ion interaction 12.687193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12748E+01 rms(broyden)= 0.12747E+01 rms(prec ) = 0.14429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 2.0951 0.9294 0.9294 0.5383 0.5383 0.3627 0.3627 0.1294 0.2334 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.33574522 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399650.35657387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11674824 PAW double counting = 62597.66643523 -60981.09038204 entropy T*S EENTRO = -0.00475711 eigenvalues EBANDS = -2489.00268090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.90342084 eV energy without entropy = -377.89866373 energy(sigma->0) = -377.90183514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.5513871E+01 (-0.1376119E+00) number of electron 674.0000015 magnetization 49.3768827 augmentation part 200.9134147 magnetization 34.1183351 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.490730 electrons x Angstroem Tr[quadrupol] -14397.183835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007045 eV added-field ion interaction 30.853478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14238E+01 rms(broyden)= 0.14238E+01 rms(prec ) = 0.17379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6461 1.7938 1.1523 1.1523 0.6880 0.6880 0.3634 0.3634 0.3365 0.1294 0.2467 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.49861467 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399621.29459165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.20127282 PAW double counting = 62542.58636635 -60924.35120428 entropy T*S EENTRO = -0.02137484 eigenvalues EBANDS = -2540.46841967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41729220 eV energy without entropy = -383.39591736 energy(sigma->0) = -383.41016725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.3934939E+01 (-0.1661501E+00) number of electron 674.0000015 magnetization 47.4178873 augmentation part 200.5410253 magnetization 32.3513246 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.602611 electrons x Angstroem Tr[quadrupol] -14397.150617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010624 eV added-field ion interaction 27.099959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96825E+00 rms(broyden)= 0.96822E+00 rms(prec ) = 0.10982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 1.7684 1.7684 0.9343 0.6889 0.6889 0.5447 0.3544 0.3544 0.1294 0.2525 0.2241 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.74151729 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399645.29308044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72465663 PAW double counting = 62401.42881562 -60780.04629955 entropy T*S EENTRO = -0.00018046 eigenvalues EBANDS = -2517.33970496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.35223148 eV energy without entropy = -387.35205102 energy(sigma->0) = -387.35217132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.3016717E+01 (-0.6398958E-01) number of electron 674.0000015 magnetization 44.8385385 augmentation part 200.4347442 magnetization 30.2057361 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.716299 electrons x Angstroem Tr[quadrupol] -14396.544460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015010 eV added-field ion interaction 21.526846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67146E+00 rms(broyden)= 0.67144E+00 rms(prec ) = 0.72214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 1.9275 1.9275 0.9394 0.6665 0.6665 0.6508 0.3703 0.3703 0.4225 0.1294 0.2389 0.2389 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.16401769 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399646.22538699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.42960317 PAW double counting = 62405.11448070 -60783.22459448 entropy T*S EENTRO = -0.00826684 eigenvalues EBANDS = -2512.05084634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.36894870 eV energy without entropy = -390.36068186 energy(sigma->0) = -390.36619309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.3729116E+01 (-0.7112383E-01) number of electron 674.0000015 magnetization 41.6632698 augmentation part 200.4605652 magnetization 27.8670978 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.823371 electrons x Angstroem Tr[quadrupol] -14395.051255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019833 eV added-field ion interaction 19.831407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67068E+00 rms(broyden)= 0.67067E+00 rms(prec ) = 0.74644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 2.1029 2.1029 0.8953 0.8953 0.7106 0.7106 0.6195 0.3663 0.3663 0.1294 0.3197 0.2448 0.2316 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.46375600 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399619.88673178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.81532978 PAW double counting = 62456.92377915 -60835.65183778 entropy T*S EENTRO = -0.01330253 eigenvalues EBANDS = -2537.18110222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.09806498 eV energy without entropy = -394.08476245 energy(sigma->0) = -394.09363080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.3184379E+01 (-0.9204386E-01) number of electron 674.0000015 magnetization 38.3888340 augmentation part 200.5002916 magnetization 25.7419044 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.885876 electrons x Angstroem Tr[quadrupol] -14394.961623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022959 eV added-field ion interaction 39.838643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71597E+00 rms(broyden)= 0.71596E+00 rms(prec ) = 0.81862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.2590 2.2590 1.0918 1.0918 0.6979 0.6979 0.5340 0.4719 0.3618 0.3618 0.1294 0.3114 0.2420 0.2278 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.46786606 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399598.56713808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.70694815 PAW double counting = 62456.86848726 -60835.91293727 entropy T*S EENTRO = -0.01448200 eigenvalues EBANDS = -2579.26323282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.28244430 eV energy without entropy = -397.26796231 energy(sigma->0) = -397.27761697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.2851830E+01 (-0.9759209E-01) number of electron 674.0000015 magnetization 35.2749547 augmentation part 200.4339168 magnetization 23.9035819 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.897677 electrons x Angstroem Tr[quadrupol] -14395.263539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023574 eV added-field ion interaction 43.047699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67221E+00 rms(broyden)= 0.67220E+00 rms(prec ) = 0.74964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7579 2.6545 2.3495 1.2532 1.2532 0.6763 0.6763 0.5869 0.5869 0.3627 0.3627 0.1294 0.3445 0.1895 0.2382 0.2314 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.67630699 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399599.65157088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.75719735 PAW double counting = 62412.50662872 -60791.35893661 entropy T*S EENTRO = -0.01411789 eigenvalues EBANDS = -2582.48182627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.13427419 eV energy without entropy = -400.12015630 energy(sigma->0) = -400.12956822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.2739067E+01 (-0.7981031E-01) number of electron 674.0000015 magnetization 29.6903178 augmentation part 200.3352740 magnetization 19.4156669 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.851486 electrons x Angstroem Tr[quadrupol] -14395.570322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021211 eV added-field ion interaction 38.292084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58823E+00 rms(broyden)= 0.58822E+00 rms(prec ) = 0.65754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 4.0079 2.2762 1.3682 1.3682 0.6768 0.6768 0.6723 0.6723 0.4429 0.3640 0.3640 0.1294 0.2991 0.2441 0.2302 0.1893 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.92305572 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399608.30663700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.72630143 PAW double counting = 62346.00687433 -60724.45814271 entropy T*S EENTRO = -0.01607428 eigenvalues EBANDS = -2570.18076334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.87334146 eV energy without entropy = -402.85726719 energy(sigma->0) = -402.86798337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) :-0.4486584E+01 (-0.1906183E+00) number of electron 674.0000015 magnetization 26.0785944 augmentation part 200.1268646 magnetization 18.0816296 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.691900 electrons x Angstroem Tr[quadrupol] -14396.506833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014005 eV added-field ion interaction 26.986655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65825E+00 rms(broyden)= 0.65824E+00 rms(prec ) = 0.77939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8613 4.7206 2.3752 1.4048 1.4048 0.6848 0.6848 0.6947 0.6947 0.5335 0.3638 0.3638 0.1294 0.3006 0.3006 0.2383 0.2307 0.1892 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.62483182 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399631.27186026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.40039953 PAW double counting = 62225.20488296 -60603.01336951 entropy T*S EENTRO = -0.02587584 eigenvalues EBANDS = -2537.71097816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35992505 eV energy without entropy = -407.33404922 energy(sigma->0) = -407.35129977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.2092232E+01 (-0.7311796E-01) number of electron 674.0000015 magnetization 24.9598469 augmentation part 200.0177161 magnetization 18.7021022 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.521528 electrons x Angstroem Tr[quadrupol] -14397.857429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007957 eV added-field ion interaction 18.785486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70836E+00 rms(broyden)= 0.70835E+00 rms(prec ) = 0.85794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 4.6753 2.3526 1.3985 1.3985 0.6838 0.6838 0.6975 0.6975 0.5359 0.3638 0.3638 0.1294 0.3036 0.3036 0.2395 0.2305 0.1892 0.1897 0.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.42971129 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399655.23263976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84577748 PAW double counting = 62140.39197116 -60517.85199525 entropy T*S EENTRO = -0.02159203 eigenvalues EBANDS = -2506.44543462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45215735 eV energy without entropy = -409.43056531 energy(sigma->0) = -409.44496000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.1806347E+00 (-0.8411996E-02) number of electron 674.0000015 magnetization 24.5368846 augmentation part 199.9908615 magnetization 18.7762922 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.497690 electrons x Angstroem Tr[quadrupol] -14399.587365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007246 eV added-field ion interaction 38.715640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65315E+00 rms(broyden)= 0.65315E+00 rms(prec ) = 0.77918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 4.6486 2.3436 1.3947 1.3947 0.6852 0.6852 0.7035 0.7035 0.4343 0.5508 0.3637 0.3637 0.1294 0.3084 0.3084 0.2387 0.2307 0.1887 0.1887 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.36057594 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399665.25403737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70906166 PAW double counting = 62111.37678181 -60488.72878957 entropy T*S EENTRO = -0.02091154 eigenvalues EBANDS = -2516.50751739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63279207 eV energy without entropy = -409.61188053 energy(sigma->0) = -409.62582156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.2750063E+00 (-0.2227355E-02) number of electron 674.0000015 magnetization 24.7769615 augmentation part 199.9846396 magnetization 19.2325925 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.502267 electrons x Angstroem Tr[quadrupol] -14400.347673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007380 eV added-field ion interaction 49.561689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64133E+00 rms(broyden)= 0.64133E+00 rms(prec ) = 0.75828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 4.6460 2.3394 1.3931 1.3931 0.8941 0.6880 0.6880 0.7037 0.7037 0.5564 0.3636 0.3636 0.1294 0.3005 0.3005 0.2542 0.2542 0.2390 0.2305 0.1892 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.20649035 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399668.54914251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44359024 PAW double counting = 62102.81539956 -60480.16326533 entropy T*S EENTRO = -0.02053204 eigenvalues EBANDS = -2524.07238300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90779832 eV energy without entropy = -409.88726628 energy(sigma->0) = -409.90095431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.5441974E-01 (-0.3854402E-03) number of electron 674.0000015 magnetization 25.7560265 augmentation part 199.9851452 magnetization 20.0871859 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.532283 electrons x Angstroem Tr[quadrupol] -14400.477919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008289 eV added-field ion interaction 57.287901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62045E+00 rms(broyden)= 0.62045E+00 rms(prec ) = 0.72524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 4.6095 2.3364 1.4256 1.3872 1.3872 0.6911 0.6911 0.7064 0.7064 0.5461 0.3644 0.3644 0.3498 0.3498 0.1294 0.2948 0.2948 0.2397 0.2303 0.1892 0.1900 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.93179429 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399667.35815132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46911339 PAW double counting = 62107.33828083 -60484.68423949 entropy T*S EENTRO = -0.02202711 eigenvalues EBANDS = -2532.96019356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85337858 eV energy without entropy = -409.83135147 energy(sigma->0) = -409.84603621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) : 0.1610058E+00 (-0.1717927E-02) number of electron 674.0000015 magnetization 29.0147173 augmentation part 199.9995280 magnetization 22.8187694 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.518216 electrons x Angstroem Tr[quadrupol] -14399.076149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007856 eV added-field ion interaction 35.673907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63980E+00 rms(broyden)= 0.63980E+00 rms(prec ) = 0.76214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 4.7444 3.7013 2.3662 1.3791 1.3791 0.7056 0.7056 0.7432 0.7432 0.6593 0.6593 0.5376 0.3635 0.3635 0.1294 0.3210 0.3210 0.2446 0.2446 0.2290 0.1890 0.1924 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.31823220 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399661.68239570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64787031 PAW double counting = 62120.87216316 -60498.20440538 entropy T*S EENTRO = -0.02244181 eigenvalues EBANDS = -2517.05343991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69237273 eV energy without entropy = -409.66993093 energy(sigma->0) = -409.68489213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14883 total energy-change (2. order) : 0.7884988E+00 (-0.1421768E-01) number of electron 674.0000015 magnetization 32.9700781 augmentation part 200.0328403 magnetization 24.9465381 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.625001 electrons x Angstroem Tr[quadrupol] -14397.560709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011428 eV added-field ion interaction 31.836384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57812E+00 rms(broyden)= 0.57811E+00 rms(prec ) = 0.67104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0643 6.7403 5.2555 2.4011 1.4036 1.4036 0.9329 0.9329 0.6881 0.6881 0.6982 0.6982 0.5531 0.3635 0.3635 0.1294 0.3573 0.3573 0.3054 0.2455 0.2455 0.2295 0.1890 0.1910 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.47713859 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399646.84253418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50325213 PAW double counting = 62144.00811361 -60521.23140236 entropy T*S EENTRO = -0.01928400 eigenvalues EBANDS = -2528.23120208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90387389 eV energy without entropy = -408.88458989 energy(sigma->0) = -408.89744589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15746 total energy-change (2. order) :-0.7593015E-01 (-0.1818073E-01) number of electron 674.0000015 magnetization 34.2471581 augmentation part 199.9997600 magnetization 24.6478193 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.724484 electrons x Angstroem Tr[quadrupol] -14396.336968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015355 eV added-field ion interaction 30.419114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57510E+00 rms(broyden)= 0.57509E+00 rms(prec ) = 0.60967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 7.3616 5.2067 2.4100 1.4048 1.4048 0.9467 0.9467 0.6877 0.6877 0.7033 0.7033 0.5491 0.3635 0.3635 0.3614 0.3614 0.1294 0.3058 0.2457 0.2457 0.2295 0.1890 0.1910 0.1716 0.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.05594090 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399638.29065030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.83801575 PAW double counting = 62163.77991809 -60540.83925135 entropy T*S EENTRO = -0.01041513 eigenvalues EBANDS = -2535.94540640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97980404 eV energy without entropy = -408.96938892 energy(sigma->0) = -408.97633233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.1671595E+00 (-0.1229432E-02) number of electron 674.0000015 magnetization 21.9075781 augmentation part 199.9978338 magnetization 11.9909120 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.753685 electrons x Angstroem Tr[quadrupol] -14395.674868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016618 eV added-field ion interaction 27.147792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59772E+00 rms(broyden)= 0.59772E+00 rms(prec ) = 0.62590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 7.5599 2.2144 2.2144 2.3051 1.4748 1.4748 0.8793 0.8793 0.6904 0.6904 0.6748 0.6748 0.6399 0.3635 0.3635 0.4210 0.3601 0.1294 0.3093 0.2454 0.2454 0.2295 0.2167 0.1890 0.1911 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.78335559 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399632.64575637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75319690 PAW double counting = 62175.87784192 -60552.91667182 entropy T*S EENTRO = -0.01074672 eigenvalues EBANDS = -2538.42022745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14696355 eV energy without entropy = -409.13621683 energy(sigma->0) = -409.14338131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17453 total energy-change (2. order) :-0.3102047E+01 (-0.1254913E+00) number of electron 674.0000015 magnetization 12.9593002 augmentation part 199.9045510 magnetization 8.1451116 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.302398 electrons x Angstroem Tr[quadrupol] -14400.633893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002675 eV added-field ion interaction 4.576730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64989E+00 rms(broyden)= 0.64986E+00 rms(prec ) = 0.68734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 9.7584 2.8633 2.8633 2.2867 1.5203 1.5203 0.9231 0.9231 0.6903 0.6903 0.6954 0.6954 0.5309 0.5309 0.3635 0.3635 0.3645 0.1294 0.3109 0.2866 0.2429 0.2429 0.2294 0.1889 0.1904 0.1925 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22623723 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399709.92592823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55564502 PAW double counting = 62037.12283750 -60414.10639759 entropy T*S EENTRO = -0.01954004 eigenvalues EBANDS = -2438.53390858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24901030 eV energy without entropy = -412.22947026 energy(sigma->0) = -412.24249696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16980 total energy-change (2. order) :-0.1709895E+01 (-0.5944090E-01) number of electron 674.0000015 magnetization 3.9120450 augmentation part 199.8212362 magnetization 1.9187289 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.016799 electrons x Angstroem Tr[quadrupol] -14405.637202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.204131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51739E+00 rms(broyden)= 0.51737E+00 rms(prec ) = 0.53384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 12.0074 3.0574 3.0574 2.2772 1.5485 1.5485 0.9182 0.9182 0.6904 0.6904 0.6875 0.6875 0.5286 0.5286 0.3635 0.3635 0.3892 0.1294 0.3159 0.3159 0.2864 0.2433 0.2433 0.2294 0.1732 0.1911 0.1887 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44804301 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399781.83076924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02429755 PAW double counting = 61950.01640555 -60326.83891111 entropy T*S EENTRO = 0.01369499 eigenvalues EBANDS = -2362.22371071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95890556 eV energy without entropy = -413.97260055 energy(sigma->0) = -413.96347055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16396 total energy-change (2. order) :-0.1397213E+01 (-0.3711034E-01) number of electron 674.0000015 magnetization 2.9469834 augmentation part 199.8113479 magnetization 2.3739696 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.300229 electrons x Angstroem Tr[quadrupol] -14409.787055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002637 eV added-field ion interaction -16.188850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43833E+00 rms(broyden)= 0.43832E+00 rms(prec ) = 0.48926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 12.7047 2.9673 2.9673 2.2404 1.5691 1.5691 0.8608 0.8608 0.6906 0.6906 0.6858 0.6858 0.5759 0.5205 0.4007 0.4007 0.3637 0.3637 0.3676 0.1294 0.3056 0.2797 0.2437 0.2437 0.2294 0.1731 0.1911 0.1890 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46069473 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399842.17738958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72866053 PAW double counting = 61884.22924030 -60261.05164399 entropy T*S EENTRO = 0.00535489 eigenvalues EBANDS = -2285.98308030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35611903 eV energy without entropy = -415.36147392 energy(sigma->0) = -415.35790399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) : 0.6501975E-02 (-0.2466975E-02) number of electron 674.0000015 magnetization 4.4168007 augmentation part 199.8280279 magnetization 4.1332725 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.355154 electrons x Angstroem Tr[quadrupol] -14409.764130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003690 eV added-field ion interaction -26.568010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37808E+00 rms(broyden)= 0.37808E+00 rms(prec ) = 0.41200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 13.2528 3.0116 3.0116 2.1479 1.6219 1.6219 0.9449 0.9449 0.6914 0.6914 0.7832 0.7832 0.5985 0.5985 0.5714 0.5714 0.3635 0.3635 0.3588 0.1294 0.3304 0.3090 0.2630 0.2433 0.2433 0.2294 0.1730 0.1911 0.1889 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08048172 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399844.73041031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67182920 PAW double counting = 61901.24184070 -60278.35963969 entropy T*S EENTRO = 0.00643506 eigenvalues EBANDS = -2272.69219813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34961706 eV energy without entropy = -415.35605212 energy(sigma->0) = -415.35176208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13591 total energy-change (2. order) :-0.2769155E+00 (-0.4234090E-02) number of electron 674.0000015 magnetization 4.1505488 augmentation part 199.8687656 magnetization 3.6136434 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.337286 electrons x Angstroem Tr[quadrupol] -14409.068618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003328 eV added-field ion interaction -29.256684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32968E+00 rms(broyden)= 0.32967E+00 rms(prec ) = 0.36022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 15.3971 3.0570 3.0570 1.8855 1.7840 1.7840 1.1265 1.1265 0.9217 0.9217 0.6908 0.6908 0.6072 0.6072 0.5327 0.5327 0.3635 0.3635 0.3718 0.3718 0.1294 0.3102 0.2780 0.2426 0.2426 0.2294 0.2025 0.1730 0.1911 0.1889 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.39217010 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399829.32391803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28291027 PAW double counting = 61956.45343766 -60334.15158307 entropy T*S EENTRO = 0.00466110 eigenvalues EBANDS = -2284.71625497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62653254 eV energy without entropy = -415.63119364 energy(sigma->0) = -415.62808624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14715 total energy-change (2. order) :-0.3947401E+00 (-0.6825702E-02) number of electron 674.0000015 magnetization 1.5680127 augmentation part 199.9319500 magnetization 1.0866744 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.434986 electrons x Angstroem Tr[quadrupol] -14409.969930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005535 eV added-field ion interaction -22.157358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27412E+00 rms(broyden)= 0.27411E+00 rms(prec ) = 0.30154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 18.0256 2.8983 2.8983 2.0481 2.0481 1.5113 1.1636 1.1636 1.0210 1.0210 0.6905 0.6905 0.5995 0.5995 0.5464 0.5464 0.4631 0.3635 0.3635 0.3701 0.1294 0.3194 0.3041 0.2633 0.2432 0.2432 0.2295 0.1912 0.1889 0.1862 0.1731 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.48928887 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399821.64890720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70271247 PAW double counting = 62009.73845413 -60388.21741394 entropy T*S EENTRO = 0.00614944 eigenvalues EBANDS = -2298.52360086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02127269 eV energy without entropy = -416.02742213 energy(sigma->0) = -416.02332250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13772 total energy-change (2. order) :-0.1590625E+00 (-0.4844198E-02) number of electron 674.0000015 magnetization 0.4955817 augmentation part 199.9864475 magnetization 0.5497040 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.480479 electrons x Angstroem Tr[quadrupol] -14410.631819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006754 eV added-field ion interaction -33.076063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26689E+00 rms(broyden)= 0.26689E+00 rms(prec ) = 0.32688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 20.2588 2.7633 2.7633 2.2796 2.2796 1.4008 1.1947 1.1947 1.1325 1.1325 0.6907 0.6907 0.6622 0.6622 0.6023 0.5114 0.5114 0.3635 0.3635 0.4317 0.3539 0.1294 0.3094 0.2957 0.2525 0.2294 0.2424 0.2424 0.1911 0.1889 0.1862 0.1731 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.56936526 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399827.45239015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41034735 PAW double counting = 62009.87841179 -60388.70943454 entropy T*S EENTRO = 0.00420604 eigenvalues EBANDS = -2281.31288529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18033516 eV energy without entropy = -416.18454120 energy(sigma->0) = -416.18173717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12225 total energy-change (2. order) :-0.1029784E+00 (-0.2115913E-02) number of electron 674.0000015 magnetization 0.9097599 augmentation part 200.0229246 magnetization 1.1490291 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.501873 electrons x Angstroem Tr[quadrupol] -14411.185035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007369 eV added-field ion interaction -22.569698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23952E+00 rms(broyden)= 0.23951E+00 rms(prec ) = 0.29401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 20.7433 2.7880 2.7880 2.3319 2.3319 1.4298 1.2855 1.2855 1.1217 1.1217 0.6911 0.6911 0.7036 0.7036 0.6159 0.4935 0.4935 0.4691 0.3635 0.3635 0.1294 0.3600 0.3403 0.3197 0.2833 0.2294 0.2430 0.2430 0.2462 0.1911 0.1889 0.1864 0.1730 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.07511522 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399816.40604430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16234293 PAW double counting = 62007.81617261 -60386.84522262 entropy T*S EENTRO = 0.00501120 eigenvalues EBANDS = -2302.52273303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28331360 eV energy without entropy = -416.28832480 energy(sigma->0) = -416.28498400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11346 total energy-change (2. order) :-0.2346519E+00 (-0.1182458E-02) number of electron 674.0000015 magnetization 1.2733011 augmentation part 200.0490846 magnetization 1.4076339 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.461995 electrons x Angstroem Tr[quadrupol] -14410.736197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006244 eV added-field ion interaction -15.262700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19184E+00 rms(broyden)= 0.19184E+00 rms(prec ) = 0.23856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 20.8610 2.8033 2.8033 2.3251 2.3251 1.5178 1.3453 1.3453 1.1300 1.1300 0.6915 0.6915 0.7441 0.7441 0.5147 0.5147 0.5535 0.5535 0.3635 0.3635 0.4344 0.3636 0.1294 0.3153 0.2939 0.2621 0.2442 0.2442 0.2292 0.2312 0.1911 0.1889 0.1863 0.1730 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.38323823 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399796.76009139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82402319 PAW double counting = 62015.97606620 -60395.11799032 entropy T*S EENTRO = 0.00421002 eigenvalues EBANDS = -2329.25946578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51796546 eV energy without entropy = -416.52217548 energy(sigma->0) = -416.51936880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.1329497E+00 (-0.6560646E-03) number of electron 674.0000015 magnetization 1.3983938 augmentation part 200.0640768 magnetization 1.4370095 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.410117 electrons x Angstroem Tr[quadrupol] -14409.582150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004921 eV added-field ion interaction -23.337844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17271E+00 rms(broyden)= 0.17271E+00 rms(prec ) = 0.21734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 21.0629 2.7909 2.7909 2.3069 2.3069 1.7259 1.3312 1.3312 1.1507 1.1507 0.6914 0.6914 0.7898 0.7898 0.5342 0.5342 0.5538 0.5538 0.4682 0.3635 0.3635 0.3744 0.1294 0.3163 0.3025 0.2880 0.2531 0.2418 0.2418 0.2295 0.2033 0.1911 0.1889 0.1865 0.1730 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.30941735 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399779.34446439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62886240 PAW double counting = 62018.93620964 -60398.08960188 entropy T*S EENTRO = 0.00318289 eigenvalues EBANDS = -2338.52656554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65091513 eV energy without entropy = -416.65409802 energy(sigma->0) = -416.65197609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.7994792E-01 (-0.6287388E-03) number of electron 674.0000015 magnetization 1.2311633 augmentation part 200.0777382 magnetization 1.2153988 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.361119 electrons x Angstroem Tr[quadrupol] -14408.758805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003815 eV added-field ion interaction -23.781891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15156E+00 rms(broyden)= 0.15156E+00 rms(prec ) = 0.19131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 21.5143 2.7594 2.7594 2.4137 2.4137 2.0862 1.1994 1.1994 1.2197 1.2197 0.9108 0.9108 0.6907 0.6907 0.6253 0.6253 0.5100 0.5100 0.5490 0.3635 0.3635 0.4352 0.3537 0.1294 0.3154 0.3058 0.2752 0.2294 0.2428 0.2428 0.2410 0.1911 0.1889 0.1864 0.1730 0.1676 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.86647577 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399760.81531076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48812308 PAW double counting = 62017.31157521 -60396.43195416 entropy T*S EENTRO = 0.00339648 eigenvalues EBANDS = -2356.58521307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73086305 eV energy without entropy = -416.73425954 energy(sigma->0) = -416.73199521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11931 total energy-change (2. order) :-0.1207111E+00 (-0.1005762E-02) number of electron 674.0000015 magnetization 1.0872446 augmentation part 200.1053894 magnetization 1.0649215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.307125 electrons x Angstroem Tr[quadrupol] -14408.015642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002759 eV added-field ion interaction -13.811698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10595E+00 rms(broyden)= 0.10595E+00 rms(prec ) = 0.12766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 21.8192 2.7400 2.7400 2.7064 2.7064 2.3463 1.2521 1.2521 1.0828 1.0828 1.1190 1.1190 0.6909 0.6909 0.6855 0.6855 0.5144 0.5144 0.5403 0.5232 0.3635 0.3635 0.3698 0.3470 0.1294 0.3141 0.2940 0.2647 0.2294 0.2438 0.2438 0.2381 0.1911 0.1889 0.1864 0.1730 0.1699 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.83772441 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399731.29298908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25959631 PAW double counting = 62015.88014052 -60394.98743820 entropy T*S EENTRO = 0.00273684 eigenvalues EBANDS = -2395.98338939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85157420 eV energy without entropy = -416.85431104 energy(sigma->0) = -416.85248648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12027 total energy-change (2. order) :-0.2145282E+00 (-0.9984635E-03) number of electron 674.0000015 magnetization 1.1020777 augmentation part 200.1315931 magnetization 1.0604658 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.219191 electrons x Angstroem Tr[quadrupol] -14406.601075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -11.819145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81242E-01 rms(broyden)= 0.81239E-01 rms(prec ) = 0.96515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 21.8880 2.9803 2.9803 2.7365 2.7365 2.3782 1.3055 1.3055 1.1218 1.1218 1.1013 1.1013 0.6910 0.6910 0.7149 0.7149 0.5622 0.5622 0.5118 0.5118 0.3635 0.3635 0.4045 0.3585 0.1294 0.3199 0.3082 0.2887 0.2661 0.2294 0.2431 0.2431 0.2383 0.1911 0.1889 0.1864 0.1730 0.1698 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83163170 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399697.76911163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94338864 PAW double counting = 62022.26052999 -60401.38610800 entropy T*S EENTRO = 0.00272672 eigenvalues EBANDS = -2431.38120420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06610240 eV energy without entropy = -417.06882912 energy(sigma->0) = -417.06701131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.1194743E+00 (-0.7155738E-03) number of electron 674.0000015 magnetization 0.8657752 augmentation part 200.1502222 magnetization 0.7777011 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.132099 electrons x Angstroem Tr[quadrupol] -14405.379534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -6.728899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63984E-01 rms(broyden)= 0.63981E-01 rms(prec ) = 0.76554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 22.0819 3.2863 3.2863 2.7474 2.7474 2.1367 1.4843 1.4843 1.1772 1.1772 1.0449 1.0449 0.6910 0.6910 0.8053 0.8053 0.6256 0.6256 0.5134 0.5134 0.4805 0.3635 0.3635 0.3802 0.1294 0.3497 0.3129 0.3025 0.2783 0.2546 0.2437 0.2437 0.2294 0.2367 0.1911 0.1889 0.1864 0.1730 0.1698 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92277255 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399667.16475954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74240591 PAW double counting = 62033.38807113 -60412.55369249 entropy T*S EENTRO = 0.00230829 eigenvalues EBANDS = -2466.95472697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18557674 eV energy without entropy = -417.18788503 energy(sigma->0) = -417.18634617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.5550398E-01 (-0.6755035E-03) number of electron 674.0000015 magnetization 0.4347785 augmentation part 200.1714921 magnetization 0.3582193 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.046921 electrons x Angstroem Tr[quadrupol] -14404.033210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.110099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49928E-01 rms(broyden)= 0.49925E-01 rms(prec ) = 0.57983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 22.3092 3.5374 3.5374 2.7614 2.7614 2.0555 2.0555 1.4104 1.2194 1.2194 1.0141 1.0141 0.8660 0.8660 0.6910 0.6910 0.6450 0.6450 0.5167 0.5167 0.5121 0.3635 0.3635 0.4169 0.3773 0.1294 0.3471 0.3161 0.2958 0.2718 0.2294 0.2496 0.2430 0.2430 0.2371 0.1911 0.1889 0.1864 0.1730 0.1697 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54201844 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399634.36672464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59958540 PAW double counting = 62047.28245582 -60426.53911994 entropy T*S EENTRO = 0.00234557 eigenvalues EBANDS = -2504.19368575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24108071 eV energy without entropy = -417.24342628 energy(sigma->0) = -417.24186257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.2059135E-01 (-0.5796081E-03) number of electron 674.0000015 magnetization 0.1609641 augmentation part 200.1903026 magnetization 0.1493026 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.024241 electrons x Angstroem Tr[quadrupol] -14402.710140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.873180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39858E-01 rms(broyden)= 0.39856E-01 rms(prec ) = 0.44898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 22.4114 5.5876 2.7611 2.7611 2.5863 2.5319 2.5319 1.4988 1.2467 1.2467 1.0414 1.0414 0.9113 0.9113 0.6910 0.6910 0.6654 0.6654 0.6609 0.5139 0.5139 0.5081 0.3635 0.3635 0.3926 0.1294 0.3513 0.3273 0.3137 0.2937 0.2694 0.2294 0.2431 0.2431 0.2452 0.2368 0.1911 0.1889 0.1864 0.1730 0.1697 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52534494 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399603.66503926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49991526 PAW double counting = 62058.36676063 -60437.72126373 entropy T*S EENTRO = 0.00208292 eigenvalues EBANDS = -2537.70151721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26167206 eV energy without entropy = -417.26375498 energy(sigma->0) = -417.26236637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.7039869E-01 (-0.8386659E-03) number of electron 674.0000015 magnetization 0.2685729 augmentation part 200.2035627 magnetization 0.2994567 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.090516 electrons x Angstroem Tr[quadrupol] -14401.282610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 2.990345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31929E-01 rms(broyden)= 0.31926E-01 rms(prec ) = 0.34589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 22.2584 6.9166 2.7540 2.7540 2.7555 2.7555 2.3101 1.4888 1.2362 1.2362 1.0753 1.0753 0.9407 0.8823 0.8823 0.6910 0.6910 0.6432 0.6432 0.5137 0.5137 0.5039 0.5039 0.3635 0.3635 0.3838 0.1294 0.3536 0.3138 0.3138 0.2915 0.2686 0.2294 0.2431 0.2431 0.2448 0.2366 0.1911 0.1889 0.1864 0.1730 0.1697 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.64228698 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399572.69205714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37056937 PAW double counting = 62067.77567132 -60447.21681014 entropy T*S EENTRO = 0.00202483 eigenvalues EBANDS = -2570.64580036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33207075 eV energy without entropy = -417.33409558 energy(sigma->0) = -417.33274569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.8244657E-01 (-0.4952242E-03) number of electron 674.0000015 magnetization 0.2782632 augmentation part 200.2046936 magnetization 0.2792710 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.124973 electrons x Angstroem Tr[quadrupol] -14400.763399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction 9.348839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26005E-01 rms(broyden)= 0.26004E-01 rms(prec ) = 0.28703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 22.1899 8.0524 2.7523 2.7523 2.9218 2.9218 2.1539 1.4270 1.4270 1.2170 1.2170 1.0242 1.0242 0.9573 0.9573 0.6910 0.6910 0.6583 0.6583 0.5139 0.5139 0.5552 0.5552 0.3635 0.3635 0.3947 0.1294 0.3605 0.3476 0.3141 0.3043 0.2905 0.2679 0.2294 0.2435 0.2435 0.2433 0.2368 0.1911 0.1889 0.1864 0.1730 0.1697 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00056356 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399558.31498686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27683471 PAW double counting = 62073.59743467 -60453.07712433 entropy T*S EENTRO = 0.00171075 eigenvalues EBANDS = -2591.33099422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41451732 eV energy without entropy = -417.41622807 energy(sigma->0) = -417.41508757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.7165822E-01 (-0.4132789E-03) number of electron 674.0000015 magnetization 0.0355238 augmentation part 200.2000048 magnetization 0.0235929 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.134044 electrons x Angstroem Tr[quadrupol] -14400.286969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000526 eV added-field ion interaction 7.227879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27270E-01 rms(broyden)= 0.27270E-01 rms(prec ) = 0.29570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 22.5415 6.9052 2.6526 2.6526 2.6015 2.6015 1.7074 1.7074 0.9846 0.9846 1.0156 1.0156 0.7932 0.7932 0.5330 0.5330 0.4590 0.4590 0.5611 0.5611 0.4662 0.3911 0.3649 0.1498 0.3306 0.3187 0.3187 0.1668 0.1696 0.1793 0.1982 0.1912 0.1863 0.2927 0.2729 0.2636 0.2535 0.2330 0.2427 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87953494 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399551.82001830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21056490 PAW double counting = 62073.72816424 -60453.20048303 entropy T*S EENTRO = 0.00161696 eigenvalues EBANDS = -2595.71759963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48617554 eV energy without entropy = -417.48779250 energy(sigma->0) = -417.48671453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.8665472E-02 (-0.2020861E-03) number of electron 674.0000015 magnetization 0.0477091 augmentation part 200.1856836 magnetization 0.0884325 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.087124 electrons x Angstroem Tr[quadrupol] -14400.748543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 3.918056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16177E-01 rms(broyden)= 0.16175E-01 rms(prec ) = 0.18302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 22.3188 8.3811 2.6579 2.6579 2.6915 2.2403 2.2403 1.5339 1.1977 1.1977 0.9816 0.9816 0.8158 0.8158 0.6512 0.5677 0.5677 0.5227 0.5227 0.4518 0.4518 0.3999 0.3771 0.3598 0.1580 0.3244 0.3225 0.2938 0.2938 0.1668 0.1696 0.1788 0.2016 0.1865 0.1912 0.2709 0.2526 0.2526 0.2328 0.2373 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.57001569 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399565.22480640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24181201 PAW double counting = 62061.47264785 -60440.84035251 entropy T*S EENTRO = 0.00181817 eigenvalues EBANDS = -2579.14802021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49484101 eV energy without entropy = -417.49665918 energy(sigma->0) = -417.49544707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.4027979E-01 (-0.1544990E-03) number of electron 674.0000015 magnetization -0.0703765 augmentation part 200.1799465 magnetization -0.0480967 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.082925 electrons x Angstroem Tr[quadrupol] -14400.543160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 3.481809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11759E-01 rms(broyden)= 0.11758E-01 rms(prec ) = 0.13951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 22.4331 8.9192 2.6279 2.6279 2.7010 2.3270 2.3270 1.3871 1.3871 1.3364 0.9844 0.9844 0.7945 0.7945 0.7448 0.5317 0.5317 0.5717 0.5717 0.4261 0.4261 0.5080 0.4017 0.3661 0.3557 0.3338 0.3046 0.3046 0.2920 0.1617 0.1668 0.1697 0.1816 0.2079 0.1864 0.1912 0.2699 0.2585 0.2320 0.2452 0.2441 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13378969 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399562.40721171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21067142 PAW double counting = 62062.14611353 -60441.48673561 entropy T*S EENTRO = 0.00171181 eigenvalues EBANDS = -2581.56550432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53512080 eV energy without entropy = -417.53683261 energy(sigma->0) = -417.53569140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.2400643E-01 (-0.5330692E-04) number of electron 674.0000015 magnetization -0.1638395 augmentation part 200.1788674 magnetization -0.1245850 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.074708 electrons x Angstroem Tr[quadrupol] -14400.498199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 2.913881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13609E-01 rms(broyden)= 0.13609E-01 rms(prec ) = 0.17021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 22.5508 9.2456 2.6271 2.6271 2.7080 2.3888 2.3888 1.5372 1.5372 1.1525 0.9770 0.9770 0.8988 0.7712 0.7712 0.5495 0.5495 0.5883 0.5883 0.5912 0.4426 0.4426 0.4218 0.3634 0.3604 0.3604 0.3163 0.3163 0.3003 0.2922 0.1615 0.1669 0.1697 0.1798 0.2030 0.1912 0.1861 0.2699 0.2549 0.2324 0.2471 0.2422 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56589966 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399561.94500804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18687477 PAW double counting = 62061.43663047 -60440.77256420 entropy T*S EENTRO = 0.00179239 eigenvalues EBANDS = -2581.46479668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55912723 eV energy without entropy = -417.56091962 energy(sigma->0) = -417.55972469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.3014960E-01 (-0.3267333E-04) number of electron 674.0000015 magnetization -0.0932451 augmentation part 200.1802847 magnetization -0.0376396 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.066695 electrons x Angstroem Tr[quadrupol] -14400.485664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 2.601339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15306E-01 rms(broyden)= 0.15306E-01 rms(prec ) = 0.18819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 22.3882 10.0655 2.6050 2.6050 2.7133 2.5556 2.5556 1.5342 1.5342 1.2689 1.2689 0.9849 0.9849 0.8591 0.8591 0.6791 0.4889 0.4889 0.6100 0.6100 0.5168 0.5168 0.5382 0.3833 0.3833 0.3592 0.3282 0.3123 0.3123 0.1605 0.1667 0.1698 0.1754 0.1995 0.1912 0.1863 0.2994 0.2907 0.2697 0.2540 0.2333 0.2361 0.2453 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25339103 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399561.81896134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15381223 PAW double counting = 62060.44920544 -60439.79259859 entropy T*S EENTRO = 0.00186920 eigenvalues EBANDS = -2581.26803919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58927683 eV energy without entropy = -417.59114603 energy(sigma->0) = -417.58989990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.4413422E-01 (-0.4158468E-04) number of electron 674.0000015 magnetization -0.0453989 augmentation part 200.1804019 magnetization -0.0085282 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056721 electrons x Angstroem Tr[quadrupol] -14400.468327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 2.212346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12637E-01 rms(broyden)= 0.12637E-01 rms(prec ) = 0.17190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 18.5994 7.3711 2.6206 2.6206 2.4320 2.2796 2.2796 1.2932 1.2026 1.2026 0.9070 0.9070 0.8560 0.6807 0.6807 0.5900 0.5900 0.5544 0.5544 0.4740 0.4740 0.0816 0.4153 0.3914 0.3700 0.1695 0.1668 0.1833 0.1895 0.2071 0.2115 0.3174 0.3128 0.2917 0.2819 0.2646 0.2646 0.2382 0.2470 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86443353 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399562.19018446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11117726 PAW double counting = 62059.65778745 -60439.00693886 entropy T*S EENTRO = 0.00184179 eigenvalues EBANDS = -2580.50357215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63341105 eV energy without entropy = -417.63525284 energy(sigma->0) = -417.63402498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) : 0.1576169E-02 (-0.1465558E-04) number of electron 674.0000015 magnetization 0.0176384 augmentation part 200.1796137 magnetization 0.0423542 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053269 electrons x Angstroem Tr[quadrupol] -14400.561194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 2.236626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64596E-02 rms(broyden)= 0.64590E-02 rms(prec ) = 0.72392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 18.1966 8.6606 2.6516 2.6516 2.4295 2.3284 2.3284 1.3313 1.2097 1.2097 0.9026 0.9026 0.8503 0.7182 0.7182 0.5873 0.5873 0.5911 0.5165 0.5165 0.4761 0.4761 0.0741 0.3847 0.3847 0.3496 0.1694 0.1668 0.1825 0.1899 0.2003 0.2120 0.3110 0.3040 0.2917 0.2778 0.2661 0.2561 0.2381 0.2482 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88872454 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399564.40593744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11632116 PAW double counting = 62060.06450845 -60439.42028027 entropy T*S EENTRO = 0.00191762 eigenvalues EBANDS = -2578.30913334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63183488 eV energy without entropy = -417.63375249 energy(sigma->0) = -417.63247408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.2174044E-01 (-0.1689003E-04) number of electron 674.0000015 magnetization 0.0425234 augmentation part 200.1784325 magnetization 0.0496475 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.048467 electrons x Angstroem Tr[quadrupol] -14400.578725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 2.179600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54503E-02 rms(broyden)= 0.54499E-02 rms(prec ) = 0.59265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 18.2830 9.3588 2.6537 2.6537 2.5519 2.3247 2.3247 1.4075 1.2111 1.2111 0.8958 0.8958 0.8744 0.8744 0.7068 0.7068 0.5895 0.5895 0.5710 0.5710 0.0592 0.4645 0.4645 0.3935 0.3935 0.3592 0.1668 0.1694 0.1817 0.1899 0.1996 0.1996 0.3246 0.3110 0.2988 0.2866 0.2660 0.2660 0.2366 0.2434 0.2528 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83171281 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399565.10604573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09778275 PAW double counting = 62060.34445255 -60439.69948919 entropy T*S EENTRO = 0.00181390 eigenvalues EBANDS = -2577.55584681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65357532 eV energy without entropy = -417.65538922 energy(sigma->0) = -417.65417995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9711 total energy-change (2. order) :-0.1220404E-01 (-0.1255492E-04) number of electron 674.0000015 magnetization 0.0690330 augmentation part 200.1787243 magnetization 0.0662181 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.040986 electrons x Angstroem Tr[quadrupol] -14400.641274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.087744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31170E-02 rms(broyden)= 0.31166E-02 rms(prec ) = 0.33861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 18.0400 10.6486 2.5841 2.5841 2.6218 2.4267 2.4267 1.4723 1.3547 1.2152 1.2152 0.9437 0.9437 0.9970 0.7183 0.7183 0.5799 0.5799 0.5934 0.5934 0.0704 0.5476 0.4721 0.4721 0.3914 0.3878 0.3549 0.1668 0.1694 0.1834 0.1894 0.1969 0.2016 0.3178 0.3118 0.2973 0.2812 0.2634 0.2634 0.2568 0.2485 0.2435 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73987717 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399566.41158438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08668944 PAW double counting = 62059.48915828 -60438.84191046 entropy T*S EENTRO = 0.00190044 eigenvalues EBANDS = -2576.16195423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66577936 eV energy without entropy = -417.66767980 energy(sigma->0) = -417.66641284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9146 total energy-change (2. order) :-0.3921677E-02 (-0.8647540E-05) number of electron 674.0000015 magnetization 0.0475892 augmentation part 200.1783761 magnetization 0.0354051 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.034532 electrons x Angstroem Tr[quadrupol] -14400.702492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.862012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30416E-02 rms(broyden)= 0.30413E-02 rms(prec ) = 0.32076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 18.1175 11.0313 2.5777 2.5777 2.6404 2.5660 2.5660 1.7302 1.4222 1.2157 1.2157 0.9301 0.9301 0.9137 0.7406 0.7406 0.5434 0.5434 0.5941 0.5768 0.5768 0.5580 0.5580 0.0780 0.4297 0.3938 0.3819 0.3503 0.1668 0.1694 0.1837 0.1888 0.1965 0.2026 0.3177 0.3117 0.2982 0.2817 0.2666 0.2666 0.2377 0.2433 0.2477 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51415947 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399567.84065311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08473124 PAW double counting = 62059.49559957 -60438.84719750 entropy T*S EENTRO = 0.00188403 eigenvalues EBANDS = -2574.51026914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66970104 eV energy without entropy = -417.67158507 energy(sigma->0) = -417.67032905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7875 total energy-change (2. order) :-0.1886687E-02 (-0.3392144E-05) number of electron 674.0000015 magnetization 0.0077312 augmentation part 200.1784162 magnetization -0.0013616 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.030940 electrons x Angstroem Tr[quadrupol] -14400.744257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.852969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19851E-02 rms(broyden)= 0.19848E-02 rms(prec ) = 0.21118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 13.3238 10.6519 2.9798 2.7978 1.9413 1.9413 1.9178 1.6511 1.1652 0.8163 0.8163 0.9246 0.9246 0.8476 0.7264 0.7264 0.5361 0.5361 0.5503 0.5503 0.5088 0.0740 0.3924 0.3861 0.3511 0.1690 0.1668 0.1824 0.1897 0.2077 0.3192 0.3089 0.2961 0.2819 0.2661 0.2564 0.2564 0.2482 0.2371 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50512300 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399568.58542907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08293854 PAW double counting = 62059.56124588 -60438.91462906 entropy T*S EENTRO = 0.00187953 eigenvalues EBANDS = -2573.75476094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67158772 eV energy without entropy = -417.67346725 energy(sigma->0) = -417.67221423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7308 total energy-change (2. order) :-0.1369369E-02 (-0.2251743E-05) number of electron 674.0000015 magnetization -0.0052799 augmentation part 200.1787367 magnetization -0.0063310 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.027986 electrons x Angstroem Tr[quadrupol] -14400.775095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.759538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14810E-02 rms(broyden)= 0.14807E-02 rms(prec ) = 0.16310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 14.0772 10.5901 3.4295 2.6217 1.9493 1.9493 1.9220 1.8516 1.1734 1.1571 0.8319 0.8319 0.9172 0.9172 0.6975 0.6975 0.5297 0.5297 0.5468 0.5468 0.0722 0.4753 0.4753 0.3943 0.3814 0.3505 0.1668 0.1690 0.1824 0.1893 0.2078 0.3101 0.2971 0.2370 0.2370 0.2837 0.2487 0.2572 0.2572 0.2671 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41169710 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399569.14546634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08157516 PAW double counting = 62059.35187954 -60438.70659847 entropy T*S EENTRO = 0.00189176 eigenvalues EBANDS = -2573.09998024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67295709 eV energy without entropy = -417.67484885 energy(sigma->0) = -417.67358768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6922 total energy-change (2. order) :-0.8433195E-03 (-0.1414999E-05) number of electron 674.0000015 magnetization 0.0000875 augmentation part 200.1788685 magnetization 0.0016503 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.025905 electrons x Angstroem Tr[quadrupol] -14400.800001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.860619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13370E-02 rms(broyden)= 0.13367E-02 rms(prec ) = 0.16464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 14.7065 10.5924 3.5599 2.5694 1.9663 1.9663 2.1456 1.9458 1.3800 1.1731 0.8563 0.8563 0.9491 0.9491 0.6954 0.6954 0.5369 0.5369 0.6118 0.5486 0.5486 0.5007 0.0764 0.3927 0.3851 0.3518 0.3385 0.1668 0.1690 0.1818 0.1895 0.2027 0.3110 0.2964 0.2822 0.2665 0.2600 0.2545 0.2545 0.2375 0.2375 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51278179 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399569.52598496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08147196 PAW double counting = 62059.36753926 -60438.72306265 entropy T*S EENTRO = 0.00188891 eigenvalues EBANDS = -2572.82047912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67380041 eV energy without entropy = -417.67568932 energy(sigma->0) = -417.67443005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.3969471E-03 (-0.7222862E-06) number of electron 674.0000015 magnetization -0.0025144 augmentation part 200.1786418 magnetization -0.0018038 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.024735 electrons x Angstroem Tr[quadrupol] -14400.788659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.333735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77176E-03 rms(broyden)= 0.77140E-03 rms(prec ) = 0.10174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 14.9349 10.5415 3.8044 2.4887 1.9507 1.9507 2.2638 1.9492 1.6250 1.1927 0.9738 0.9738 0.8526 0.8526 0.7051 0.7051 0.6625 0.5441 0.5441 0.5489 0.5489 0.4951 0.4951 0.0740 0.3945 0.3831 0.3496 0.1668 0.1690 0.1829 0.1894 0.1968 0.3233 0.3096 0.2969 0.2825 0.2673 0.2600 0.2352 0.2374 0.2539 0.2456 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98589874 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399569.92527568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08258210 PAW double counting = 62059.45148157 -60438.80649243 entropy T*S EENTRO = 0.00189171 eigenvalues EBANDS = -2571.89632776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67419736 eV energy without entropy = -417.67608906 energy(sigma->0) = -417.67482793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4756 total energy-change (2. order) :-0.1878658E-03 (-0.2800069E-06) number of electron 674.0000015 magnetization -0.0056466 augmentation part 200.1784273 magnetization -0.0045904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.024106 electrons x Angstroem Tr[quadrupol] -14400.794925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.155980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45155E-03 rms(broyden)= 0.45097E-03 rms(prec ) = 0.55191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 14.9115 10.5436 4.0510 1.9819 1.9819 2.3299 2.3299 1.9059 1.9059 1.2511 0.8807 0.8807 0.9859 0.9859 0.7363 0.6771 0.6771 0.5365 0.5365 0.6300 0.5434 0.5434 0.0699 0.4789 0.3974 0.3789 0.3789 0.3507 0.1668 0.1690 0.1838 0.1892 0.1957 0.3174 0.3107 0.2953 0.2815 0.2674 0.2614 0.2343 0.2497 0.2497 0.2448 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80814498 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399570.29631628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08354637 PAW double counting = 62059.46248503 -60438.81671592 entropy T*S EENTRO = 0.00188935 eigenvalues EBANDS = -2571.34946314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67438522 eV energy without entropy = -417.67627458 energy(sigma->0) = -417.67501501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4294 total energy-change (2. order) :-0.1260637E-03 (-0.1592409E-06) number of electron 674.0000015 magnetization 0.0011179 augmentation part 200.1783207 magnetization 0.0025783 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.023442 electrons x Angstroem Tr[quadrupol] -14400.807687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.124169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48030E-03 rms(broyden)= 0.47978E-03 rms(prec ) = 0.59141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2323 10.3674 10.3674 4.1444 2.2639 2.2639 2.0629 1.8046 1.0113 1.0113 1.1911 1.1911 0.9193 0.7398 0.7398 0.7636 0.6649 0.6404 0.0741 0.5047 0.5047 0.5381 0.4785 0.4785 0.4020 0.3761 0.3565 0.1669 0.1684 0.1831 0.2097 0.3136 0.3075 0.2956 0.2829 0.2690 0.2391 0.2371 0.2477 0.2536 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77633474 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399570.61743346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08423949 PAW double counting = 62059.44460607 -60438.79851913 entropy T*S EENTRO = 0.00188580 eigenvalues EBANDS = -2570.99766919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67451129 eV energy without entropy = -417.67639709 energy(sigma->0) = -417.67513989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3884 total energy-change (2. order) :-0.6678039E-04 (-0.1234687E-06) number of electron 674.0000015 magnetization 0.0022394 augmentation part 200.1782611 magnetization 0.0021820 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.022842 electrons x Angstroem Tr[quadrupol] -14400.821311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.163518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34549E-03 rms(broyden)= 0.34476E-03 rms(prec ) = 0.43855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 10.4459 10.4459 4.2387 2.2952 2.2952 2.0246 1.9183 1.0122 1.0122 1.2738 1.1952 1.1952 0.7494 0.7494 0.7080 0.7080 0.6414 0.0738 0.4993 0.4993 0.5152 0.5152 0.4673 0.4299 0.4005 0.3797 0.1669 0.1684 0.1830 0.3388 0.2089 0.3137 0.2987 0.2874 0.2815 0.2692 0.2371 0.2394 0.2524 0.2548 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81568447 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399570.88077423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08481871 PAW double counting = 62059.42902338 -60438.78289876 entropy T*S EENTRO = 0.00188662 eigenvalues EBANDS = -2570.77436267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67457807 eV energy without entropy = -417.67646469 energy(sigma->0) = -417.67520694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3244 total energy-change (2. order) :-0.5901051E-04 (-0.6140843E-07) number of electron 674.0000015 magnetization -0.0016197 augmentation part 200.1782844 magnetization -0.0019683 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.022452 electrons x Angstroem Tr[quadrupol] -14400.831542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.210658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33794E-03 rms(broyden)= 0.33721E-03 rms(prec ) = 0.44237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 10.6255 10.6255 4.3508 2.3206 2.3206 2.0339 1.7863 1.7863 1.0180 1.0180 1.2189 1.2189 0.7572 0.7572 0.7423 0.7423 0.6542 0.6542 0.0743 0.4988 0.4988 0.5414 0.5043 0.4554 0.4009 0.3818 0.1669 0.1684 0.1830 0.3585 0.2083 0.3142 0.3142 0.2986 0.2843 0.2802 0.2684 0.2372 0.2378 0.2470 0.2521 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86282475 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399571.04817416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08505649 PAW double counting = 62059.40932913 -60438.76337240 entropy T*S EENTRO = 0.00188741 eigenvalues EBANDS = -2570.65423269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67463708 eV energy without entropy = -417.67652449 energy(sigma->0) = -417.67526621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3463 total energy-change (2. order) :-0.6981465E-04 (-0.6207844E-07) number of electron 674.0000015 magnetization -0.0009941 augmentation part 200.1783664 magnetization -0.0005020 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.022056 electrons x Angstroem Tr[quadrupol] -14400.842207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.255128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23809E-03 rms(broyden)= 0.23705E-03 rms(prec ) = 0.29066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 10.7947 10.7947 4.7013 2.7293 2.1345 2.1345 1.8196 1.8196 1.0288 1.0288 1.1020 1.1020 1.1051 0.7550 0.7550 0.7423 0.6640 0.6640 0.0780 0.4909 0.4909 0.5402 0.5224 0.4555 0.4153 0.3917 0.3799 0.1668 0.1684 0.1819 0.2027 0.3526 0.3131 0.2992 0.2992 0.2821 0.2755 0.2683 0.2338 0.2386 0.2523 0.2493 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90729546 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399571.20879485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08508573 PAW double counting = 62059.34872187 -60438.70305029 entropy T*S EENTRO = 0.00188953 eigenvalues EBANDS = -2570.53789874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67470689 eV energy without entropy = -417.67659642 energy(sigma->0) = -417.67533673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3187 total energy-change (2. order) :-0.2962442E-04 (-0.4492650E-07) number of electron 674.0000015 magnetization -0.0011691 augmentation part 200.1783660 magnetization -0.0008169 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.021867 electrons x Angstroem Tr[quadrupol] -14400.848893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.309564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18341E-03 rms(broyden)= 0.18206E-03 rms(prec ) = 0.22738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 10.9363 10.9363 4.8019 2.8794 2.1494 2.1494 2.0989 1.6598 1.0291 1.0291 1.1296 1.1296 1.0971 0.7563 0.7563 0.7728 0.6784 0.6174 0.6174 0.5655 0.5045 0.5045 0.0834 0.4662 0.4404 0.3981 0.3815 0.3554 0.1667 0.1683 0.1821 0.1983 0.2167 0.3129 0.3015 0.3015 0.2347 0.2853 0.2821 0.2685 0.2515 0.2515 0.2493 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96173200 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399571.30239396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08527238 PAW double counting = 62059.34414401 -60438.69845559 entropy T*S EENTRO = 0.00188786 eigenvalues EBANDS = -2570.49896761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67473652 eV energy without entropy = -417.67662437 energy(sigma->0) = -417.67536580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.1149272E-04 (-0.2889657E-07) number of electron 674.0000015 magnetization 0.0010371 augmentation part 200.1783750 magnetization 0.0013987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.021834 electrons x Angstroem Tr[quadrupol] -14400.850368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.307600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11671E-03 rms(broyden)= 0.11458E-03 rms(prec ) = 0.14109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 10.7860 8.0945 4.0384 2.6881 2.2898 2.1030 1.8602 1.6512 1.3262 1.2129 1.0402 0.6954 0.6954 0.7578 0.6727 0.6727 0.5443 0.5443 0.5760 0.5184 0.4561 0.4561 0.1079 0.3996 0.3670 0.1676 0.1676 0.1846 0.1977 0.3346 0.3126 0.3021 0.2282 0.2814 0.2806 0.2698 0.2576 0.2423 0.2486 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95976770 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399571.34561742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08534946 PAW double counting = 62059.35098278 -60438.70534485 entropy T*S EENTRO = 0.00188935 eigenvalues EBANDS = -2570.45381943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67474801 eV energy without entropy = -417.67663736 energy(sigma->0) = -417.67537779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2937 total energy-change (2. order) :-0.5946946E-05 (-0.3044797E-07) number of electron 674.0000015 magnetization 0.0010371 augmentation part 200.1783750 magnetization 0.0013987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.021808 electrons x Angstroem Tr[quadrupol] -14400.852334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.306048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95821595 Ewald energy TEWEN = 349691.48141108 -Hartree energ DENC = -399571.41002223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08552199 PAW double counting = 62059.36797054 -60438.72232136 entropy T*S EENTRO = 0.00188846 eigenvalues EBANDS = -2570.38805171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67475396 eV energy without entropy = 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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) -37.65485 E6 (eV) : -19.8947 E8 (eV) : -17.7601 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385298.36649384561.54130************ -198.98147 315.84235 135.14640 Hartree395488.08494394901.43956************ -72.76957 214.80718 175.74833 E(xc) -2991.14171 -2991.87897 -3010.76676 -0.48848 0.34493 -0.23329 Local ************************798805.84960 243.98954 -523.34165 -320.56992 n-local 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-.252E+01 -.581E-04 -.162E-03 0.238E-03 ----------------------------------------------------------------------------------------------- -.179E+02 0.111E+02 0.257E+02 -.512E-12 0.114E-12 0.250E-11 0.179E+02 -.111E+02 -.258E+02 -.785E-03 -.309E-03 0.908E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08747 6.40180 29.04035 -0.006408 0.006599 -0.070118 9.70186 8.80167 29.04029 -0.000879 -0.004449 -0.073495 8.31631 6.40175 29.04060 0.005118 0.007762 -0.069805 6.93013 8.80198 29.03893 -0.003343 0.004470 -0.094597 12.47290 4.00078 29.04020 0.000812 -0.000029 -0.050748 11.08633 1.60008 29.03848 -0.002034 0.005216 -0.085817 9.70178 4.00101 29.03892 -0.000050 -0.003877 -0.090248 2.77196 1.60048 29.04016 -0.002955 0.007192 -0.057161 15.24529 8.80324 29.03908 -0.002500 0.005112 -0.083481 13.85931 6.40253 29.04035 -0.003510 0.000763 -0.050577 12.47369 8.80207 29.03892 0.001552 0.004066 -0.085704 5.54445 6.40230 29.04072 -0.000966 0.003577 -0.054781 8.31718 1.60017 29.03868 0.002702 0.001707 -0.087679 6.93096 4.00096 29.04063 -0.000491 0.002073 -0.057158 5.54505 1.60026 29.04033 -0.002700 0.001568 -0.053582 4.15843 4.00120 29.03899 -0.005640 0.001549 -0.063128 12.47320 7.19999 2.27354 0.005207 -0.011372 -0.012700 11.08858 4.80171 2.27313 0.010150 -0.007172 -0.018516 9.70199 7.20100 2.27632 0.003814 -0.004625 0.012189 2.77544 4.79841 2.28022 0.008571 -0.009945 0.032534 5.54319 0.00002 2.27319 -0.003611 -0.002794 -0.015543 4.15712 2.40371 2.27900 -0.003158 0.001005 0.025241 2.77369 0.00040 2.27258 0.007115 0.002415 -0.023516 1.39181 2.40325 2.27665 0.033648 0.013808 0.007192 8.31638 4.80209 2.27282 0.000311 -0.006839 -0.020862 6.93105 7.20123 2.27309 -0.000367 -0.003886 -0.011098 5.54087 4.79905 2.27818 -0.005160 -0.009046 0.010781 4.15828 7.19671 2.27510 0.000175 -0.030275 -0.005094 9.70307 2.39886 2.27304 0.010968 0.001469 -0.013168 8.31708 0.00104 2.27322 -0.001483 -0.003824 -0.018376 6.92630 2.40218 2.27464 -0.023908 0.009082 -0.010709 11.08744 0.00119 2.27259 0.013939 -0.000022 -0.027071 5.53495 3.19860 4.53553 0.014425 -0.002330 0.090306 4.16066 5.58843 4.54183 0.005498 0.014832 0.095008 2.78561 3.20214 4.54902 -0.010764 -0.009540 0.093073 12.47446 5.59685 4.52415 -0.005985 0.001409 0.089659 6.93628 0.79684 4.51792 0.001989 0.001737 0.071428 11.09240 7.99664 4.52175 0.004970 0.005647 0.070041 4.15992 0.79179 4.52166 -0.000404 -0.003298 0.086034 13.86480 7.99725 4.51721 0.002031 0.003228 0.068524 9.70356 5.59314 4.52521 -0.001943 -0.007814 0.071951 8.32222 3.18956 4.51232 -0.007706 0.002828 0.069998 6.93439 5.59970 4.51880 0.006193 -0.000853 0.080256 11.09264 3.19327 4.51764 -0.005392 -0.001222 0.075993 8.31624 7.99640 4.52327 -0.008662 0.002631 0.069811 1.38653 0.79771 4.51693 -0.001271 -0.002971 0.071289 5.54268 7.99997 4.51525 -0.000110 0.000051 0.065672 9.70449 0.79497 4.52822 0.001792 0.000892 0.061794 6.95809 3.98685 6.78365 -0.007154 -0.006491 -0.046645 5.55727 1.56592 6.81212 -0.003008 0.005392 0.004393 4.16155 3.98108 6.87600 -0.011928 0.004020 -0.023908 8.32396 1.58517 6.83223 -0.002395 -0.001683 0.001062 5.55985 6.40756 6.81139 -0.011984 -0.005616 0.008700 15.24940 8.79145 6.82513 0.001488 0.002107 -0.004682 13.85251 6.40418 6.81857 0.005787 -0.005900 0.000361 12.47953 8.78772 6.82213 -0.002109 0.001863 -0.005485 2.76751 1.56711 6.81425 0.004720 0.009839 0.007425 12.45646 3.99084 6.81816 0.007324 -0.001722 -0.000843 11.08985 1.58731 6.82469 -0.003106 -0.000933 0.000695 9.70905 3.98822 6.82700 0.003758 0.003161 -0.001711 9.70599 8.78252 6.82332 -0.004567 0.000828 -0.007823 8.32398 6.39072 6.83653 -0.001412 -0.000102 0.014862 6.93383 8.78818 6.82155 0.001241 -0.001668 -0.007922 11.08785 6.39086 6.82589 -0.001071 -0.001979 -0.008502 7.21991 3.37363 9.61617 0.051772 0.210388 -0.139599 7.22755 4.91128 9.22063 -0.100107 -0.367417 0.025233 5.17304 4.13845 9.38996 -0.074868 -0.029944 -0.172052 3.78088 4.89620 9.32400 -0.152654 0.161969 0.047522 6.73300 4.21904 9.74259 -0.015035 0.168340 -0.756069 4.20664 4.04471 9.11895 -0.135097 -0.143632 0.007924 8.47241 4.49191 11.73688 -0.518932 0.220725 0.436080 6.45449 5.72372 12.50091 -0.838974 2.064175 0.462989 7.03955 4.52122 12.04389 1.778730 -2.272221 0.143954 ----------------------------------------------------------------------------------- total drift: -0.000168 0.000265 0.001723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3296039446 eV energy without entropy= -455.3314924089 energy(sigma->0) = -455.33023343 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.203 7.793 2 0.376 0.215 7.203 7.794 3 0.376 0.215 7.202 7.793 4 0.376 0.215 7.203 7.794 5 0.375 0.215 7.203 7.793 6 0.376 0.214 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.375 0.215 7.203 7.793 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.794 12 0.375 0.215 7.203 7.793 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.794 17 0.366 0.275 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.367 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.366 0.274 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.276 7.197 7.839 33 0.366 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.839 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.223 7.215 7.815 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.167 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.149 0.609 0.346 2.104 66 1.127 0.607 0.334 2.068 67 1.136 0.736 0.336 2.208 68 1.175 0.630 0.353 2.158 69 0.147 0.643 0.000 0.790 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.778 72 0.154 0.628 0.000 0.783 73 0.522 0.699 0.118 1.339 -------------------------------------------------- tot 29.43 21.51 462.34 513.27 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): 6526.801 User time (sec): 4940.886 System time (sec): 1585.915 Elapsed time (sec): 6529.308 Maximum memory used (kb): 215324. Average memory used (kb): N/A Minor page faults: 196430 Major page faults: 0 Voluntary context switches: 3372