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 2024.10.03 05:29:05 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.78 23 2.78 26 2.78 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 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 12 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 35 2.78 5 2.78 10 2.78 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 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 43 2.77 23 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 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.337- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.282 0.597 0.431- 73 0.399 0.471 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666672070 0.666697180 0.999824370 0.416688790 0.916679590 0.999823580 0.416691350 0.666694890 0.999827880 0.166685200 0.916689050 0.999805020 0.916664340 0.416672180 0.999819260 0.916645160 0.166654480 0.999797700 0.666683250 0.416684110 0.999804500 0.166671520 0.166671130 0.999819340 0.916654350 0.916748340 0.999806030 0.916656440 0.666734090 0.999821160 0.666684810 0.916693650 0.999804260 0.166675240 0.666722760 0.999826710 0.666745990 0.166659750 0.999801050 0.416722150 0.416679230 0.999825460 0.416728180 0.166663200 0.999821480 0.166686370 0.416689900 0.999804010 0.750031710 0.749948320 0.078067080 0.750031760 0.500046000 0.078061920 0.500034600 0.749990190 0.078104620 0.000194170 0.499891620 0.078164700 0.499985890 0.999996730 0.078062240 0.249900480 0.250152330 0.078147770 0.250063880 0.000011160 0.078054060 0.000154370 0.250120160 0.078112540 0.500010890 0.500063100 0.078055890 0.250064600 0.750001800 0.078058840 0.249930950 0.499920990 0.078134980 0.000115690 0.749810410 0.078088800 0.750107360 0.249923270 0.078058610 0.750046980 0.000048990 0.078061450 0.499848930 0.250072610 0.078083100 0.999979970 0.000053870 0.078053000 0.332599690 0.333098860 0.156093710 0.084207200 0.582029610 0.156300280 0.084465490 0.333489030 0.156576400 0.833634730 0.582907270 0.155681380 0.584103390 0.082953240 0.155460640 0.584025010 0.832804930 0.155603360 0.333949740 0.082404110 0.155595820 0.834048820 0.832903610 0.155432210 0.583904180 0.582534810 0.155722300 0.584541130 0.332159110 0.155251730 0.333807230 0.583247040 0.155477540 0.834193980 0.332564330 0.155451970 0.333681590 0.832784010 0.155653140 0.083490650 0.083052820 0.155432830 0.083289150 0.833200330 0.155357710 0.833878170 0.082762400 0.155822250 0.419970090 0.415174970 0.233460690 0.419695830 0.163021500 0.234508820 0.167898630 0.414661400 0.236891350 0.668199360 0.165065830 0.235207780 0.167718470 0.667442840 0.234455210 0.917576390 0.915601210 0.234971860 0.915834020 0.667054930 0.234734530 0.667944230 0.915238680 0.234873630 0.167958900 0.163142220 0.234594890 0.915581340 0.415642270 0.234734830 0.917568720 0.165323470 0.234956450 0.668016170 0.415352270 0.235036220 0.418059700 0.914686620 0.234914880 0.417952760 0.665613220 0.235338800 0.167701870 0.915289790 0.234851760 0.667227100 0.665604320 0.235002660 0.475127890 0.352171850 0.330844020 0.396098490 0.509992070 0.318155720 0.251428660 0.431141830 0.323227240 0.086057020 0.510736600 0.320853950 0.389939630 0.440531200 0.337346160 0.169443030 0.421855590 0.313860310 0.532341270 0.466015720 0.403832820 0.282476260 0.596584220 0.430742520 0.399070760 0.471394230 0.411069640 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667207 0.66669718 0.99982437 0.41668879 0.91667959 0.99982358 0.41669135 0.66669489 0.99982788 0.16668520 0.91668905 0.99980502 0.91666434 0.41667218 0.99981926 0.91664516 0.16665448 0.99979770 0.66668325 0.41668411 0.99980450 0.16667152 0.16667113 0.99981934 0.91665435 0.91674834 0.99980603 0.91665644 0.66673409 0.99982116 0.66668481 0.91669365 0.99980426 0.16667524 0.66672276 0.99982671 0.66674599 0.16665975 0.99980105 0.41672215 0.41667923 0.99982546 0.41672818 0.16666320 0.99982148 0.16668637 0.41668990 0.99980401 0.75003171 0.74994832 0.07806708 0.75003176 0.50004600 0.07806192 0.50003460 0.74999019 0.07810462 0.00019417 0.49989162 0.07816470 0.49998589 0.99999673 0.07806224 0.24990048 0.25015233 0.07814777 0.25006388 0.00001116 0.07805406 0.00015437 0.25012016 0.07811254 0.50001089 0.50006310 0.07805589 0.25006460 0.75000180 0.07805884 0.24993095 0.49992099 0.07813498 0.00011569 0.74981041 0.07808880 0.75010736 0.24992327 0.07805861 0.75004698 0.00004899 0.07806145 0.49984893 0.25007261 0.07808310 0.99997997 0.00005387 0.07805300 0.33259969 0.33309886 0.15609371 0.08420720 0.58202961 0.15630028 0.08446549 0.33348903 0.15657640 0.83363473 0.58290727 0.15568138 0.58410339 0.08295324 0.15546064 0.58402501 0.83280493 0.15560336 0.33394974 0.08240411 0.15559582 0.83404882 0.83290361 0.15543221 0.58390418 0.58253481 0.15572230 0.58454113 0.33215911 0.15525173 0.33380723 0.58324704 0.15547754 0.83419398 0.33256433 0.15545197 0.33368159 0.83278401 0.15565314 0.08349065 0.08305282 0.15543283 0.08328915 0.83320033 0.15535771 0.83387817 0.08276240 0.15582225 0.41997009 0.41517497 0.23346069 0.41969583 0.16302150 0.23450882 0.16789863 0.41466140 0.23689135 0.66819936 0.16506583 0.23520778 0.16771847 0.66744284 0.23445521 0.91757639 0.91560121 0.23497186 0.91583402 0.66705493 0.23473453 0.66794423 0.91523868 0.23487363 0.16795890 0.16314222 0.23459489 0.91558134 0.41564227 0.23473483 0.91756872 0.16532347 0.23495645 0.66801617 0.41535227 0.23503622 0.41805970 0.91468662 0.23491488 0.41795276 0.66561322 0.23533880 0.16770187 0.91528979 0.23485176 0.66722710 0.66560432 0.23500266 0.47512789 0.35217185 0.33084402 0.39609849 0.50999207 0.31815572 0.25142866 0.43114183 0.32322724 0.08605702 0.51073660 0.32085395 0.38993963 0.44053120 0.33734616 0.16944303 0.42185559 0.31386031 0.53234127 0.46601572 0.40383282 0.28247626 0.59658422 0.43074252 0.39907076 0.47139423 0.41106964 position of ions in cartesian coordinates (Angst): 11.08712906 6.40131767 29.04730754 9.70135442 8.80153305 29.04728458 8.31560512 6.40129569 29.04740951 6.92964206 8.80162388 29.04674537 12.47276727 4.00069337 29.04715908 11.08659400 1.60013916 29.04653271 9.70131805 4.00080792 29.04673026 2.77180355 1.60029903 29.04716140 15.24480370 8.80219315 29.04677471 13.85888538 6.40167207 29.04721428 12.47311323 8.80166804 29.04672329 5.54385600 6.40156328 29.04737552 8.31601611 1.60018976 29.04663003 6.92999728 4.00076106 29.04733920 5.54411277 1.60022289 29.04722357 4.15793474 4.00086351 29.04671603 12.47282758 7.20065658 2.26803682 11.08750712 4.80121020 2.26788691 9.70136673 7.20105860 2.26912744 2.77327694 4.79972791 2.27087291 11.08672544 9.60150565 2.26789620 4.15732857 2.40184686 2.27038106 2.77249510 0.00010715 2.26765855 1.38824009 2.40153798 2.26935754 8.31564553 4.80137438 2.26771172 6.93003869 7.20117007 2.26779742 5.54224646 4.80000991 2.27000948 4.15781916 7.19933243 2.26866783 9.70180244 2.39964754 2.26779074 8.31596744 0.00047038 2.26787325 6.92804011 2.40108143 2.26850224 11.08697656 0.00051723 2.26762776 5.53401638 3.19826105 4.53489846 4.16004885 5.58837886 4.54089982 2.78514020 3.20200728 4.54892177 12.47374219 5.59680575 4.52291928 6.93574301 0.79647861 4.51650625 11.09163937 7.99620739 4.52065261 4.15927044 0.79120612 4.52043356 13.86417538 7.99715487 4.51568029 9.70293985 5.59322956 4.52410811 8.32205647 3.18923800 4.51043691 6.93408818 5.60006806 4.51699724 11.09217897 3.19312874 4.51625437 8.31599094 7.99600653 4.52209884 1.38605164 0.79743473 4.51569831 5.54222285 8.00000384 4.51351589 9.70391311 0.79464625 4.52701190 6.95766808 3.98631786 6.78259569 5.55682723 1.56525697 6.81304639 4.16013006 3.98138680 6.88226463 8.32329366 1.58488568 6.83335286 5.55941392 6.40847716 6.81148889 15.24866721 8.79117894 6.82649882 13.85154585 6.40475262 6.81960381 12.47901074 8.78769810 6.82364500 2.76651427 1.56641607 6.81554693 12.45505090 3.99080465 6.81961252 11.08945503 1.58735942 6.82605112 9.70871302 3.98802021 6.82836863 9.70550563 8.78239747 6.82484341 8.32359406 6.39090999 6.83715931 6.93315705 8.78818883 6.82300962 11.08722440 6.39082454 6.82739363 7.21994245 3.38139107 9.61181612 7.21861989 4.89670776 9.24319042 5.17757759 4.13962425 9.39053030 3.78534838 4.90385639 9.32158051 6.76528436 4.22977664 9.80071896 4.21713330 4.05046208 9.11839841 8.48534927 4.47446720 11.73231666 6.43892084 5.72812549 12.51410830 7.03760795 4.52610916 11.94256372 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4220363E+04 (-0.2538530E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792539 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400388.75576364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20160852 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00081495 eigenvalues EBANDS = 2458.75474098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.36263400 eV energy without entropy = 4220.36181905 energy(sigma->0) = 4220.36236235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325188E+04 (-0.3928684E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792539 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400388.75576364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20160852 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00264028 eigenvalues EBANDS = -1866.43003216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.82559437 eV energy without entropy = -104.82295409 energy(sigma->0) = -104.82471427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3215497E+03 (-0.3010533E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792539 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400388.75576364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20160852 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00960153 eigenvalues EBANDS = -2187.99199465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.37531505 eV energy without entropy = -426.38491658 energy(sigma->0) = -426.37851556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8538355E+01 (-0.8396321E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792539 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400388.75576364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20160852 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01644153 eigenvalues EBANDS = -2196.53718919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91366959 eV energy without entropy = -434.93011112 energy(sigma->0) = -434.91915010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2919234E+00 (-0.2912543E+00) number of electron 674.0000015 magnetization 69.8851794 augmentation part 188.3633234 magnetization 53.5912759 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10050E+02 rms(broyden)= 0.10050E+02 rms(prec ) = 0.10124E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792539 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400388.75576364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20160852 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01622562 eigenvalues EBANDS = -2196.82889672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20559303 eV energy without entropy = -435.22181865 energy(sigma->0) = -435.21100157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.4570964E+02 (-0.1068346E+02) number of electron 674.0000016 magnetization 67.2688631 augmentation part 199.7039729 magnetization 50.9679046 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.919805 electrons x Angstroem Tr[quadrupol] -14387.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024751 eV added-field ion interaction 19.410270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74229E+01 rms(broyden)= 0.74221E+01 rms(prec ) = 0.80081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.03769792 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399533.64133407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.39979403 PAW double counting = 52143.75588804 -50435.97340363 entropy T*S EENTRO = 0.01244211 eigenvalues EBANDS = -2940.74841795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.49594946 eV energy without entropy = -389.50839157 energy(sigma->0) = -389.50009683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.4490336E+03 (-0.4786353E+02) number of electron 674.0000014 magnetization 65.7892300 augmentation part 181.1486732 magnetization 44.7980126 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.041790 electrons x Angstroem Tr[quadrupol] -14410.022305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.450690 eV added-field ion interaction -127.589851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15206E+02 rms(broyden)= 0.15206E+02 rms(prec ) = 0.20567E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5797 1.0136 0.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.61163872 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400446.91098925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45731597 PAW double counting = 55844.60568272 -54167.42197556 entropy T*S EENTRO = -0.00210297 eigenvalues EBANDS = -2288.53054833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -838.52959460 eV energy without entropy = -838.52749163 energy(sigma->0) = -838.52889361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.3436927E+03 (-0.1137410E+02) number of electron 674.0000015 magnetization 62.7565437 augmentation part 195.0491054 magnetization 51.2540447 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.498425 electrons x Angstroem Tr[quadrupol] -14407.780751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065687 eV added-field ion interaction 36.091393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90913E+01 rms(broyden)= 0.90910E+01 rms(prec ) = 0.10250E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6226 1.3797 0.3346 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.67788613 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400227.82604704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91489110 PAW double counting = 57769.14062870 -56116.18514672 entropy T*S EENTRO = 0.00136738 eigenvalues EBANDS = -2304.22181267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.83684903 eV energy without entropy = -494.83821641 energy(sigma->0) = -494.83730483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.8123099E+02 (-0.7201264E+01) number of electron 674.0000015 magnetization 59.8771262 augmentation part 200.5491581 magnetization 50.0500504 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.580773 electrons x Angstroem Tr[quadrupol] -14384.737323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009868 eV added-field ion interaction -17.454253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57369E+01 rms(broyden)= 0.57367E+01 rms(prec ) = 0.76428E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 1.7507 0.6562 0.3526 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.18805888 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399525.76332698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81648904 PAW double counting = 60745.61845003 -59125.09772316 entropy T*S EENTRO = -0.03099277 eigenvalues EBANDS = -2844.99819812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60585899 eV energy without entropy = -413.57486622 energy(sigma->0) = -413.59552807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.3214183E+02 (-0.3795364E+01) number of electron 674.0000015 magnetization 57.9487475 augmentation part 200.1213963 magnetization 43.2499597 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.199008 electrons x Angstroem Tr[quadrupol] -14410.409504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141469 eV added-field ion interaction -66.087864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37802E+01 rms(broyden)= 0.37800E+01 rms(prec ) = 0.52099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.9062 0.5917 0.5917 0.3371 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.42284694 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400151.69023172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.97891526 PAW double counting = 61491.81569578 -59866.20081533 entropy T*S EENTRO = -0.01725268 eigenvalues EBANDS = -2147.43457311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.46403076 eV energy without entropy = -381.44677809 energy(sigma->0) = -381.45827987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.1425095E+01 (-0.2011079E+01) number of electron 674.0000016 magnetization 56.4763727 augmentation part 200.4498644 magnetization 40.2735032 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.428015 electrons x Angstroem Tr[quadrupol] -14417.447759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005360 eV added-field ion interaction -15.417412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41637E+01 rms(broyden)= 0.41630E+01 rms(prec ) = 0.53246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 2.1429 0.5832 0.4593 0.4593 0.1247 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.22940809 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400274.90204593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.91078171 PAW double counting = 62087.19200363 -60464.66219371 entropy T*S EENTRO = -0.01377612 eigenvalues EBANDS = -2073.30468705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88912527 eV energy without entropy = -382.87534915 energy(sigma->0) = -382.88453323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) : 0.9621107E+01 (-0.5996592E+00) number of electron 674.0000016 magnetization 55.4869622 augmentation part 200.5801157 magnetization 39.9675021 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.031869 electrons x Angstroem Tr[quadrupol] -14411.428911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.338100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26419E+01 rms(broyden)= 0.26418E+01 rms(prec ) = 0.32658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 2.0430 0.5938 0.5938 0.4757 0.4757 0.1244 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31404998 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400152.77933408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03055991 PAW double counting = 62709.31193621 -61094.00475409 entropy T*S EENTRO = -0.00987950 eigenvalues EBANDS = -2190.79198071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.26801818 eV energy without entropy = -373.25813868 energy(sigma->0) = -373.26472502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.7414225E+00 (-0.3093071E+00) number of electron 674.0000016 magnetization 54.6271579 augmentation part 200.9576847 magnetization 38.3853493 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.294967 electrons x Angstroem Tr[quadrupol] -14405.363556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002545 eV added-field ion interaction 15.025326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19745E+01 rms(broyden)= 0.19744E+01 rms(prec ) = 0.24817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6265 2.0631 0.6638 0.6638 0.1245 0.4311 0.4311 0.3839 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.67496072 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -400003.80488088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02798025 PAW double counting = 62382.48951260 -60764.68434351 entropy T*S EENTRO = -0.00080537 eigenvalues EBANDS = -2356.89040362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.52659572 eV energy without entropy = -372.52579035 energy(sigma->0) = -372.52632726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.1404767E+01 (-0.1538682E+00) number of electron 674.0000016 magnetization 52.6473723 augmentation part 200.9788284 magnetization 37.2051471 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.383657 electrons x Angstroem Tr[quadrupol] -14401.140838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004306 eV added-field ion interaction 18.398390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12933E+01 rms(broyden)= 0.12932E+01 rms(prec ) = 0.13881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 2.1280 0.8936 0.8936 0.5511 0.4305 0.4305 0.1245 0.2721 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.04626386 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399917.07246686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12688321 PAW double counting = 62396.79773016 -60779.29184261 entropy T*S EENTRO = -0.01363302 eigenvalues EBANDS = -2445.18568175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.93136292 eV energy without entropy = -373.91772990 energy(sigma->0) = -373.92681858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.7158578E+01 (-0.1705788E+00) number of electron 674.0000015 magnetization 50.3701601 augmentation part 201.0440846 magnetization 35.3845335 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.513067 electrons x Angstroem Tr[quadrupol] -14395.358822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007701 eV added-field ion interaction 21.542687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17692E+01 rms(broyden)= 0.17691E+01 rms(prec ) = 0.21721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 2.0083 0.9629 0.9629 0.6129 0.6129 0.3948 0.3948 0.1245 0.2491 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.18716602 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399815.19590770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69974035 PAW double counting = 62556.57067246 -60940.56976879 entropy T*S EENTRO = -0.01470441 eigenvalues EBANDS = -2551.42852298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08994096 eV energy without entropy = -381.07523655 energy(sigma->0) = -381.08503949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.2934043E+01 (-0.1665765E+00) number of electron 674.0000015 magnetization 48.0582575 augmentation part 200.5984160 magnetization 32.6888755 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.525998 electrons x Angstroem Tr[quadrupol] -14396.242741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008094 eV added-field ion interaction 14.238695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13174E+01 rms(broyden)= 0.13174E+01 rms(prec ) = 0.16104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6804 1.6858 1.6858 0.9273 0.7175 0.7175 0.3845 0.3845 0.3879 0.1245 0.2736 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88278037 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399867.83722437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03630158 PAW double counting = 62474.48082448 -60855.56783584 entropy T*S EENTRO = -0.01827315 eigenvalues EBANDS = -2495.66194078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02398362 eV energy without entropy = -384.00571047 energy(sigma->0) = -384.01789257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.4659853E+01 (-0.1766155E+00) number of electron 674.0000015 magnetization 45.7185619 augmentation part 200.2102536 magnetization 30.7402638 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.460033 electrons x Angstroem Tr[quadrupol] -14397.886229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006191 eV added-field ion interaction 11.080454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93663E+00 rms(broyden)= 0.93660E+00 rms(prec ) = 0.10416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 1.9230 1.9230 0.9729 0.6819 0.6819 0.6670 0.3733 0.3733 0.1245 0.2667 0.2296 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72644231 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399921.81370052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.63823322 PAW double counting = 62365.81354680 -60744.51005458 entropy T*S EENTRO = -0.00248151 eigenvalues EBANDS = -2442.19720678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68383696 eV energy without entropy = -388.68135545 energy(sigma->0) = -388.68300979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.2717369E+01 (-0.7725407E-01) number of electron 674.0000015 magnetization 43.8664544 augmentation part 200.2028013 magnetization 29.4692475 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.581991 electrons x Angstroem Tr[quadrupol] -14396.995707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009909 eV added-field ion interaction 12.281523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68319E+00 rms(broyden)= 0.68317E+00 rms(prec ) = 0.76147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6998 2.0311 2.0311 0.9634 0.6786 0.6786 0.6958 0.4053 0.4053 0.3802 0.1245 0.2557 0.2557 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.92379312 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399906.93352366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.68234626 PAW double counting = 62387.72424315 -60767.03675185 entropy T*S EENTRO = -0.00398194 eigenvalues EBANDS = -2458.41871502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.40120585 eV energy without entropy = -391.39722391 energy(sigma->0) = -391.39987853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.2892335E+01 (-0.5821967E-01) number of electron 674.0000015 magnetization 41.8529453 augmentation part 200.3224535 magnetization 28.2172324 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.716609 electrons x Angstroem Tr[quadrupol] -14396.206150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015024 eV added-field ion interaction 32.227107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67724E+00 rms(broyden)= 0.67723E+00 rms(prec ) = 0.76063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.1499 2.1499 0.7206 0.7206 0.8252 0.8252 0.5854 0.3980 0.3980 0.1245 0.2974 0.2668 0.2263 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.86426294 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399865.88041494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.47558572 PAW double counting = 62355.26721029 -60735.09383739 entropy T*S EENTRO = -0.00863908 eigenvalues EBANDS = -2519.57909284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.29354121 eV energy without entropy = -394.28490213 energy(sigma->0) = -394.29066152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.2448382E+01 (-0.5632525E-01) number of electron 674.0000015 magnetization 39.1050774 augmentation part 200.4354433 magnetization 26.3782712 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.824339 electrons x Angstroem Tr[quadrupol] -14395.093837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019880 eV added-field ion interaction 39.531448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63799E+00 rms(broyden)= 0.63798E+00 rms(prec ) = 0.69967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.2256 2.2256 1.0036 1.0036 0.7303 0.7303 0.5120 0.5120 0.3801 0.3801 0.1245 0.2638 0.2422 0.2147 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.16374776 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399829.25264270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.72881901 PAW double counting = 62272.13316679 -60651.81327835 entropy T*S EENTRO = -0.01656738 eigenvalues EBANDS = -2564.34655275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.74192353 eV energy without entropy = -396.72535615 energy(sigma->0) = -396.73640107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11626 total energy-change (2. order) :-0.2777124E+01 (-0.8016297E-01) number of electron 674.0000015 magnetization 35.7856776 augmentation part 200.4900595 magnetization 24.2274375 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.939962 electrons x Angstroem Tr[quadrupol] -14394.254112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025848 eV added-field ion interaction 50.685198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63328E+00 rms(broyden)= 0.63327E+00 rms(prec ) = 0.68705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7499 2.3050 2.3050 1.2954 1.2954 0.6898 0.6898 0.6395 0.6395 0.3839 0.3839 0.1245 0.3457 0.2540 0.2540 0.1916 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.31152965 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399796.74082145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87906525 PAW double counting = 62186.65758145 -60566.06965020 entropy T*S EENTRO = -0.01712678 eigenvalues EBANDS = -2609.20100957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.51904756 eV energy without entropy = -399.50192077 energy(sigma->0) = -399.51333863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.2959396E+01 (-0.8685804E-01) number of electron 674.0000015 magnetization 30.4360014 augmentation part 200.4133383 magnetization 19.9954776 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.001060 electrons x Angstroem Tr[quadrupol] -14393.277709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029318 eV added-field ion interaction 48.006139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66084E+00 rms(broyden)= 0.66084E+00 rms(prec ) = 0.74460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 3.8453 2.2629 1.4803 1.4803 0.6995 0.6995 0.6727 0.6727 0.5443 0.3851 0.3851 0.1245 0.3066 0.2602 0.2441 0.1912 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.62900151 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399780.95968127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.78752641 PAW double counting = 62140.17010586 -60519.44351314 entropy T*S EENTRO = -0.01565897 eigenvalues EBANDS = -2623.30760816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.47844366 eV energy without entropy = -402.46278469 energy(sigma->0) = -402.47322400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) :-0.4217806E+01 (-0.1764021E+00) number of electron 674.0000015 magnetization 25.1169521 augmentation part 200.2283436 magnetization 17.0058637 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.963597 electrons x Angstroem Tr[quadrupol] -14393.232495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027164 eV added-field ion interaction 43.334569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76524E+00 rms(broyden)= 0.76523E+00 rms(prec ) = 0.87814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 5.0655 2.3992 1.5288 1.5288 0.7105 0.7105 0.6792 0.6792 0.6021 0.3821 0.3821 0.1245 0.3288 0.2588 0.2360 0.2360 0.1909 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.95958486 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399780.08045949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.73500800 PAW double counting = 62044.07961393 -60422.88539792 entropy T*S EENTRO = -0.02995508 eigenvalues EBANDS = -2621.13602850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.69625011 eV energy without entropy = -406.66629503 energy(sigma->0) = -406.68626509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12614 total energy-change (2. order) :-0.2827061E+01 (-0.1347948E+00) number of electron 674.0000015 magnetization 23.9456497 augmentation part 200.0987901 magnetization 18.2629837 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.896578 electrons x Angstroem Tr[quadrupol] -14395.932594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023517 eV added-field ion interaction 75.096455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67679E+00 rms(broyden)= 0.67678E+00 rms(prec ) = 0.73836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 5.1247 2.4112 1.5352 1.5352 0.7111 0.7111 0.6817 0.6817 0.5957 0.3820 0.3820 0.1245 0.3289 0.2591 0.2374 0.2292 0.1907 0.1966 0.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.72511795 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399790.80920709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51094730 PAW double counting = 61916.19937752 -60294.29187171 entropy T*S EENTRO = -0.02636419 eigenvalues EBANDS = -2643.49269528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52331140 eV energy without entropy = -409.49694721 energy(sigma->0) = -409.51452334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.7114346E+00 (-0.8512103E-02) number of electron 674.0000015 magnetization 24.5942336 augmentation part 200.0649902 magnetization 19.4635923 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.838325 electrons x Angstroem Tr[quadrupol] -14395.040177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020560 eV added-field ion interaction 47.705916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64920E+00 rms(broyden)= 0.64919E+00 rms(prec ) = 0.70763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8402 5.0971 2.3910 1.5204 1.5204 0.7109 0.7109 0.6786 0.6786 0.6113 0.3402 0.3815 0.3815 0.3390 0.1245 0.2589 0.2475 0.2475 0.1974 0.1901 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.33753569 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399795.88747068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90987051 PAW double counting = 61889.59721939 -60267.52825589 entropy T*S EENTRO = -0.02255850 eigenvalues EBANDS = -2611.30247060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23474598 eV energy without entropy = -410.21218749 energy(sigma->0) = -410.22722648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.3780797E+00 (-0.1894808E-02) number of electron 674.0000015 magnetization 25.1793576 augmentation part 200.0801342 magnetization 19.7134082 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.887324 electrons x Angstroem Tr[quadrupol] -14396.110720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023034 eV added-field ion interaction 76.968787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64311E+00 rms(broyden)= 0.64311E+00 rms(prec ) = 0.69727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 5.0202 2.3821 1.5083 1.5083 0.9608 0.7122 0.7122 0.6817 0.6817 0.5943 0.3795 0.3795 0.1245 0.3377 0.2859 0.2859 0.2600 0.2399 0.2036 0.1914 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.59793243 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399791.77961577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.23078365 PAW double counting = 61900.20008274 -60278.18975070 entropy T*S EENTRO = -0.02589690 eigenvalues EBANDS = -2644.55158581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85666627 eV energy without entropy = -409.83076937 energy(sigma->0) = -409.84803397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.2206149E+00 (-0.1014921E-02) number of electron 674.0000015 magnetization 27.4821909 augmentation part 200.0920731 magnetization 21.6905731 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.928360 electrons x Angstroem Tr[quadrupol] -14396.692804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025214 eV added-field ion interaction 94.377816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63324E+00 rms(broyden)= 0.63324E+00 rms(prec ) = 0.68555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 4.9044 2.4289 2.3397 1.4933 1.4933 0.7169 0.7169 0.6989 0.6989 0.5347 0.5020 0.5020 0.3855 0.3855 0.1245 0.3242 0.2569 0.2569 0.2449 0.2010 0.1911 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.00478209 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399787.50034731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42104371 PAW double counting = 61905.25707635 -60283.25147954 entropy T*S EENTRO = -0.02846534 eigenvalues EBANDS = -2666.20004540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63605134 eV energy without entropy = -409.60758600 energy(sigma->0) = -409.62656290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12637 total energy-change (2. order) : 0.6152827E+00 (-0.7533408E-02) number of electron 674.0000015 magnetization 31.8022655 augmentation part 200.1255213 magnetization 24.7606885 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.934518 electrons x Angstroem Tr[quadrupol] -14393.926762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025550 eV added-field ion interaction 61.544648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73435E+00 rms(broyden)= 0.73435E+00 rms(prec ) = 0.84481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 4.9956 4.3859 2.3656 1.4761 1.4761 0.7231 0.7231 0.6820 0.6820 0.6737 0.6737 0.5688 0.3832 0.3832 0.1245 0.3250 0.2661 0.2661 0.2437 0.2255 0.1911 0.2018 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.17127838 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399772.81296876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12047089 PAW double counting = 61935.60460944 -60313.73099495 entropy T*S EENTRO = -0.03031172 eigenvalues EBANDS = -2648.00423607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02076869 eV energy without entropy = -408.99045697 energy(sigma->0) = -409.01066478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14477 total energy-change (2. order) : 0.1207995E+01 (-0.1618135E-01) number of electron 674.0000015 magnetization 36.1488356 augmentation part 200.1493435 magnetization 26.8460416 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.020488 electrons x Angstroem Tr[quadrupol] -14392.103764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030467 eV added-field ion interaction 55.027334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73832E+00 rms(broyden)= 0.73831E+00 rms(prec ) = 0.84879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 6.2959 5.0769 2.4361 1.4506 1.4506 0.7924 0.7924 0.7149 0.7149 0.6512 0.6512 0.6037 0.3821 0.3821 0.1245 0.3374 0.3160 0.2640 0.2468 0.2468 0.2020 0.1911 0.1765 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.64904741 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399757.27949719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60935736 PAW double counting = 61977.47563700 -60355.64178856 entropy T*S EENTRO = -0.01468358 eigenvalues EBANDS = -2657.27223056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.81277403 eV energy without entropy = -407.79809045 energy(sigma->0) = -407.80787950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14591 total energy-change (2. order) : 0.4853265E+00 (-0.1609223E-01) number of electron 674.0000015 magnetization 27.6562144 augmentation part 200.1216754 magnetization 17.3159362 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.107793 electrons x Angstroem Tr[quadrupol] -14390.617364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035903 eV added-field ion interaction 46.514041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72227E+00 rms(broyden)= 0.72226E+00 rms(prec ) = 0.75250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 5.9878 2.3439 1.7927 1.7927 1.4418 1.4418 0.7148 0.7148 0.8302 0.8302 0.6928 0.6015 0.6015 0.3823 0.3823 0.1245 0.3560 0.3166 0.2602 0.2535 0.2450 0.2015 0.1911 0.1842 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.13031799 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399749.34665786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.43990521 PAW double counting = 61989.58009776 -60367.51577781 entropy T*S EENTRO = -0.00096455 eigenvalues EBANDS = -2657.27575238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.32744754 eV energy without entropy = -407.32648300 energy(sigma->0) = -407.32712603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15391 total energy-change (2. order) :-0.3397335E+01 (-0.4752136E-01) number of electron 674.0000015 magnetization 17.9354933 augmentation part 200.0511366 magnetization 10.2890863 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.911143 electrons x Angstroem Tr[quadrupol] -14395.682760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024287 eV added-field ion interaction 73.597821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52015E+00 rms(broyden)= 0.52013E+00 rms(prec ) = 0.53164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 8.9632 2.5172 2.5172 2.2466 1.4300 1.4300 1.0184 1.0184 0.7115 0.7115 0.6489 0.6489 0.5453 0.5453 0.3828 0.3828 0.1245 0.3311 0.3107 0.2584 0.2584 0.2434 0.2013 0.1911 0.1830 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.22571368 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399795.58098571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76300172 PAW double counting = 61923.93749997 -60301.72293091 entropy T*S EENTRO = -0.02699287 eigenvalues EBANDS = -2637.98147298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72478300 eV energy without entropy = -410.69779014 energy(sigma->0) = -410.71578538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16269 total energy-change (2. order) :-0.2741601E+01 (-0.7529514E-01) number of electron 674.0000015 magnetization 9.1924920 augmentation part 199.9539930 magnetization 5.8505404 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.611942 electrons x Angstroem Tr[quadrupol] -14399.722884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010955 eV added-field ion interaction 58.558898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62533E+00 rms(broyden)= 0.62531E+00 rms(prec ) = 0.64517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 11.2251 2.7202 2.7202 2.2033 1.4617 1.4617 1.0570 1.0570 0.7115 0.7115 0.6593 0.6593 0.5116 0.5116 0.3830 0.3830 0.1245 0.3272 0.3272 0.2777 0.2644 0.2467 0.2467 0.2013 0.1911 0.1726 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.20012277 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399853.14777146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18905378 PAW double counting = 61849.37809305 -60227.01575393 entropy T*S EENTRO = -0.00807750 eigenvalues EBANDS = -2565.72343517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46638438 eV energy without entropy = -413.45830687 energy(sigma->0) = -413.46369187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15572 total energy-change (2. order) :-0.1057324E+01 (-0.3745492E-01) number of electron 674.0000015 magnetization 3.5962075 augmentation part 199.9438042 magnetization 2.0952818 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.317563 electrons x Angstroem Tr[quadrupol] -14402.088488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002950 eV added-field ion interaction 31.336183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41597E+00 rms(broyden)= 0.41595E+00 rms(prec ) = 0.42893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 12.7747 2.6971 2.6971 2.1723 1.4812 1.4812 1.0622 1.0622 0.7113 0.7113 0.6446 0.6446 0.5075 0.5075 0.3832 0.3832 0.1245 0.3403 0.3403 0.2945 0.2655 0.2415 0.2415 0.2229 0.2012 0.1911 0.1726 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.98541269 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399892.06298464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11123391 PAW double counting = 61798.90122861 -60176.63657821 entropy T*S EENTRO = 0.01419670 eigenvalues EBANDS = -2499.49760111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52370795 eV energy without entropy = -414.53790465 energy(sigma->0) = -414.52844019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14384 total energy-change (2. order) :-0.5976550E+00 (-0.1669206E-01) number of electron 674.0000015 magnetization 2.4334606 augmentation part 199.9613701 magnetization 1.8544187 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.069770 electrons x Angstroem Tr[quadrupol] -14403.372986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 3.762152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34856E+00 rms(broyden)= 0.34855E+00 rms(prec ) = 0.36133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 12.9977 2.6760 2.6760 2.1526 1.4905 1.4905 1.0524 1.0524 0.7112 0.7112 0.6304 0.6304 0.5313 0.5313 0.3834 0.3834 0.1245 0.2892 0.2892 0.3418 0.3118 0.2609 0.2609 0.2415 0.1725 0.1803 0.2014 0.1911 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41418928 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399915.58637872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50398340 PAW double counting = 61773.41002879 -60151.30505525 entropy T*S EENTRO = 0.00877969 eigenvalues EBANDS = -2448.22829429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12136300 eV energy without entropy = -415.13014269 energy(sigma->0) = -415.12428957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) : 0.1080894E+00 (-0.1710771E-02) number of electron 674.0000015 magnetization 3.9785190 augmentation part 199.9663750 magnetization 3.7089277 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.001591 electrons x Angstroem Tr[quadrupol] -14403.962418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.047819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32954E+00 rms(broyden)= 0.32954E+00 rms(prec ) = 0.34032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 13.1676 2.8352 2.8352 1.9767 1.5780 1.5780 0.9734 0.9734 0.8694 0.8694 0.7131 0.7131 0.6249 0.6249 0.5309 0.5309 0.3828 0.3828 0.1245 0.3377 0.3377 0.3017 0.2576 0.2576 0.2439 0.2013 0.1911 0.1825 0.1723 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60436085 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399922.23292556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60207052 PAW double counting = 61782.51071527 -60160.55461831 entropy T*S EENTRO = 0.00737727 eigenvalues EBANDS = -2437.61163770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01327356 eV energy without entropy = -415.02065083 energy(sigma->0) = -415.01573265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.3644115E+00 (-0.4202178E-02) number of electron 674.0000015 magnetization 3.2728273 augmentation part 199.9819705 magnetization 2.8029000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.027936 electrons x Angstroem Tr[quadrupol] -14403.820077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.506169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26349E+00 rms(broyden)= 0.26348E+00 rms(prec ) = 0.29291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 16.6777 2.7587 2.7587 1.9802 1.9802 1.4716 1.1976 1.1976 0.9122 0.9122 0.7116 0.7116 0.6119 0.6119 0.5541 0.4721 0.4721 0.3824 0.3824 0.3621 0.1245 0.3101 0.2805 0.2576 0.2576 0.2434 0.2013 0.1911 0.1824 0.1725 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15832604 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399917.05563751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14654081 PAW double counting = 61851.72003440 -60230.29228252 entropy T*S EENTRO = 0.00681765 eigenvalues EBANDS = -2442.72286807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37768510 eV energy without entropy = -415.38450275 energy(sigma->0) = -415.37995765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.5915663E+00 (-0.7065175E-02) number of electron 674.0000015 magnetization 1.2347168 augmentation part 200.0316325 magnetization 0.9620882 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.012862 electrons x Angstroem Tr[quadrupol] -14404.647049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.693538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27116E+00 rms(broyden)= 0.27116E+00 rms(prec ) = 0.33781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 18.8363 2.5738 2.5738 2.1301 2.1301 1.4682 1.2500 1.2500 0.8801 0.8801 0.7103 0.7103 0.6642 0.6642 0.6186 0.4668 0.4668 0.3824 0.3824 0.4194 0.1245 0.3285 0.3109 0.2667 0.2579 0.2579 0.2437 0.2013 0.1911 0.1825 0.1725 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34571278 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399915.16605348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38936777 PAW double counting = 61893.14135028 -60272.28605122 entropy T*S EENTRO = 0.00387055 eigenvalues EBANDS = -2444.05883220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96925141 eV energy without entropy = -415.97312196 energy(sigma->0) = -415.97054159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11902 total energy-change (2. order) : 0.4541905E-01 (-0.3273175E-02) number of electron 674.0000015 magnetization 0.6520216 augmentation part 200.0511070 magnetization 0.7814923 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.092367 electrons x Angstroem Tr[quadrupol] -14405.272825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -3.051547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19684E+00 rms(broyden)= 0.19684E+00 rms(prec ) = 0.22456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 20.6372 2.4892 2.4892 2.2643 2.2643 1.5855 1.2905 1.2905 0.9666 0.9666 0.7112 0.7112 0.7136 0.7136 0.6101 0.5642 0.4772 0.4772 0.3825 0.3825 0.1245 0.3452 0.3183 0.2973 0.2575 0.2575 0.2444 0.2413 0.2013 0.1911 0.1825 0.1725 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60038325 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399917.05377027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29681696 PAW double counting = 61877.61810082 -60256.85556918 entropy T*S EENTRO = 0.00522550 eigenvalues EBANDS = -2438.19640353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92383236 eV energy without entropy = -415.92905786 energy(sigma->0) = -415.92557419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.2514663E+00 (-0.1420064E-02) number of electron 674.0000015 magnetization 0.7335698 augmentation part 200.0581681 magnetization 0.9162423 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117088 electrons x Angstroem Tr[quadrupol] -14405.247762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -2.470856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17390E+00 rms(broyden)= 0.17390E+00 rms(prec ) = 0.18789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 21.2672 2.4807 2.4807 2.3050 2.3050 1.6459 1.3137 1.3137 1.0059 1.0059 0.7115 0.7115 0.7099 0.7099 0.5836 0.5836 0.4843 0.4843 0.3825 0.3825 0.1245 0.3467 0.3467 0.3046 0.2595 0.2595 0.2553 0.2433 0.2013 0.1911 0.1977 0.1824 0.1725 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18092308 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399911.62851649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96334718 PAW double counting = 61872.90315446 -60252.15494319 entropy T*S EENTRO = 0.00447415 eigenvalues EBANDS = -2444.10512196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17529867 eV energy without entropy = -416.17977282 energy(sigma->0) = -416.17679006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.1942927E+00 (-0.6067318E-03) number of electron 674.0000015 magnetization 0.7746919 augmentation part 200.0602809 magnetization 0.9088717 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.098494 electrons x Angstroem Tr[quadrupol] -14405.013216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -4.723334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13264E+00 rms(broyden)= 0.13264E+00 rms(prec ) = 0.14272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 21.7287 2.4803 2.4803 2.2953 2.2953 1.6992 1.3376 1.3376 1.0509 1.0509 0.7119 0.7119 0.7376 0.7376 0.5859 0.5859 0.5877 0.4956 0.4956 0.3825 0.3825 0.3525 0.1245 0.3109 0.2982 0.2578 0.2578 0.2436 0.2501 0.2013 0.1911 0.1825 0.1670 0.1724 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92856198 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399905.92908210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72286316 PAW double counting = 61875.59468240 -60254.86059771 entropy T*S EENTRO = 0.00421130 eigenvalues EBANDS = -2447.49161451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36959139 eV energy without entropy = -416.37380269 energy(sigma->0) = -416.37099516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.1509157E+00 (-0.4486949E-03) number of electron 674.0000015 magnetization 0.6799190 augmentation part 200.0714235 magnetization 0.7920335 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.069797 electrons x Angstroem Tr[quadrupol] -14404.752858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -4.388382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12733E+00 rms(broyden)= 0.12733E+00 rms(prec ) = 0.14346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 21.9984 2.4861 2.4861 2.3116 2.3116 1.9107 1.2556 1.2556 1.1127 1.1127 0.8688 0.8688 0.7112 0.7112 0.6528 0.6528 0.6102 0.4857 0.4857 0.3824 0.3824 0.1245 0.3662 0.3170 0.3170 0.2981 0.2577 0.2577 0.2430 0.2459 0.2013 0.1911 0.1825 0.1725 0.1676 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26365568 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399897.51632431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52058796 PAW double counting = 61877.04775211 -60256.34212852 entropy T*S EENTRO = 0.00373199 eigenvalues EBANDS = -2456.15916609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52050707 eV energy without entropy = -416.52423907 energy(sigma->0) = -416.52175107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.1072330E+00 (-0.8042111E-03) number of electron 674.0000015 magnetization 1.0017703 augmentation part 200.0930837 magnetization 1.1012336 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.040930 electrons x Angstroem Tr[quadrupol] -14404.251378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.695511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11181E+00 rms(broyden)= 0.11181E+00 rms(prec ) = 0.12976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 21.9097 2.4950 2.4950 2.4653 2.4653 2.0456 1.3623 1.3623 1.0500 1.0500 0.9546 0.9546 0.7108 0.7108 0.6689 0.6689 0.6017 0.4894 0.4894 0.5095 0.3825 0.3825 0.1245 0.3419 0.3376 0.3062 0.2793 0.2578 0.2578 0.2433 0.2433 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95661939 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399879.99759123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31489920 PAW double counting = 61877.07501191 -60256.41683910 entropy T*S EENTRO = 0.00327883 eigenvalues EBANDS = -2475.22450316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62774006 eV energy without entropy = -416.63101890 energy(sigma->0) = -416.62883301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11391 total energy-change (2. order) :-0.1054666E+00 (-0.6866320E-03) number of electron 674.0000015 magnetization 1.7939347 augmentation part 200.1105605 magnetization 1.7959329 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.000999 electrons x Angstroem Tr[quadrupol] -14403.534672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.065771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85043E-01 rms(broyden)= 0.85041E-01 rms(prec ) = 0.98696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 21.6975 2.4893 2.4893 2.6567 2.6567 2.2424 1.4941 1.4941 1.0131 1.0131 1.0488 1.0488 0.7109 0.7109 0.6789 0.6789 0.6175 0.6175 0.5039 0.5039 0.3825 0.3825 0.4151 0.1245 0.3505 0.3109 0.2983 0.2742 0.2579 0.2579 0.2436 0.2413 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58640850 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399860.07690891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12520626 PAW double counting = 61884.17981451 -60263.58303346 entropy T*S EENTRO = 0.00289420 eigenvalues EBANDS = -2497.62897190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73320670 eV energy without entropy = -416.73610090 energy(sigma->0) = -416.73417143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12874 total energy-change (2. order) :-0.1965450E+00 (-0.1903126E-02) number of electron 674.0000015 magnetization 1.5351266 augmentation part 200.1367258 magnetization 1.3045483 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.092824 electrons x Angstroem Tr[quadrupol] -14401.881938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 5.559224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60295E-01 rms(broyden)= 0.60291E-01 rms(prec ) = 0.62423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 21.8581 2.8993 2.5019 2.5019 2.4605 2.4605 1.6143 1.6143 1.1107 1.1107 1.0161 1.0161 0.7110 0.7110 0.6874 0.6874 0.6633 0.6633 0.5294 0.4909 0.4909 0.3825 0.3825 0.1245 0.3544 0.3387 0.3331 0.3012 0.2710 0.2579 0.2579 0.2437 0.2417 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21115210 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399819.46604305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80273809 PAW double counting = 61897.49293633 -60276.96672441 entropy T*S EENTRO = 0.00255419 eigenvalues EBANDS = -2543.66774901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92975166 eV energy without entropy = -416.93230585 energy(sigma->0) = -416.93060306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.1264116E+00 (-0.6551741E-03) number of electron 674.0000015 magnetization 1.1134184 augmentation part 200.1575641 magnetization 0.8823465 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.151690 electrons x Angstroem Tr[quadrupol] -14400.793028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000673 eV added-field ion interaction 7.274346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45725E-01 rms(broyden)= 0.45723E-01 rms(prec ) = 0.46855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 22.0622 4.3748 2.5149 2.5149 2.5802 2.0751 2.0751 1.4153 1.1913 1.1913 1.0125 1.0125 0.7110 0.7110 0.7627 0.7627 0.6804 0.6804 0.4952 0.4952 0.5163 0.5163 0.3825 0.3825 0.1245 0.3563 0.3389 0.3130 0.2987 0.2703 0.2579 0.2579 0.2437 0.2413 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.92585276 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399793.75300311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60258309 PAW double counting = 61898.16356673 -60277.65993604 entropy T*S EENTRO = 0.00280754 eigenvalues EBANDS = -2570.99941837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05616330 eV energy without entropy = -417.05897084 energy(sigma->0) = -417.05709915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.3636372E-01 (-0.6303108E-03) number of electron 674.0000015 magnetization 0.8522511 augmentation part 200.1788281 magnetization 0.6599850 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209428 electrons x Angstroem Tr[quadrupol] -14399.683318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction 8.793450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40686E-01 rms(broyden)= 0.40684E-01 rms(prec ) = 0.42560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 22.1504 5.6496 2.5172 2.5172 2.6688 2.2689 2.2689 1.2606 1.2606 1.2375 0.9871 0.9871 0.7110 0.7110 0.8198 0.8198 0.6857 0.6857 0.5809 0.5809 0.4946 0.4946 0.3825 0.3825 0.3782 0.1245 0.3402 0.3249 0.3016 0.2804 0.2660 0.2578 0.2578 0.2436 0.2414 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44434696 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399768.70093509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50158706 PAW double counting = 61901.53455973 -60281.08821327 entropy T*S EENTRO = 0.00274974 eigenvalues EBANDS = -2597.44800625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09252703 eV energy without entropy = -417.09527676 energy(sigma->0) = -417.09344360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.3289707E-02 (-0.4938481E-03) number of electron 674.0000015 magnetization 0.5889449 augmentation part 200.1906726 magnetization 0.4209785 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.260982 electrons x Angstroem Tr[quadrupol] -14398.513709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001993 eV added-field ion interaction 7.064737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46993E-01 rms(broyden)= 0.46992E-01 rms(prec ) = 0.52588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 22.3217 6.5911 2.5187 2.5187 2.6076 2.4080 2.4080 1.3296 1.3296 1.0465 0.9583 0.9583 0.9434 0.9434 0.7110 0.7110 0.6751 0.6751 0.6610 0.6610 0.4932 0.4932 0.5179 0.3825 0.3825 0.1245 0.3608 0.3527 0.3130 0.2987 0.2746 0.2579 0.2579 0.2543 0.2437 0.2413 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.71492378 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399747.24510797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45685556 PAW double counting = 61909.70967423 -60289.33354590 entropy T*S EENTRO = 0.00244660 eigenvalues EBANDS = -2617.06244713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09581673 eV energy without entropy = -417.09826334 energy(sigma->0) = -417.09663227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4080829E-01 (-0.2789747E-03) number of electron 674.0000015 magnetization 0.2077533 augmentation part 200.1912830 magnetization 0.0930649 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.279787 electrons x Angstroem Tr[quadrupol] -14397.915441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002290 eV added-field ion interaction 5.904220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39556E-01 rms(broyden)= 0.39556E-01 rms(prec ) = 0.44372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 22.6272 7.6542 2.5193 2.5193 2.4890 2.4890 2.4814 1.3687 1.3687 1.2287 1.2287 0.9714 0.9714 0.7110 0.7110 0.7842 0.7842 0.6660 0.6660 0.6785 0.5812 0.4954 0.4954 0.3825 0.3825 0.3884 0.1245 0.3534 0.3175 0.3175 0.3016 0.2718 0.2579 0.2579 0.2435 0.2412 0.2471 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55410973 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399737.02877884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40746715 PAW double counting = 61914.39036328 -60294.03618233 entropy T*S EENTRO = 0.00231568 eigenvalues EBANDS = -2626.08730378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13662502 eV energy without entropy = -417.13894070 energy(sigma->0) = -417.13739691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.9262360E-01 (-0.3561591E-03) number of electron 674.0000015 magnetization -0.0133936 augmentation part 200.1867262 magnetization -0.0412370 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.283194 electrons x Angstroem Tr[quadrupol] -14398.225804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002346 eV added-field ion interaction 19.495284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26196E-01 rms(broyden)= 0.26195E-01 rms(prec ) = 0.28624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 22.7976 8.4093 2.5189 2.5189 2.4419 2.4419 1.8241 1.7971 1.7971 1.2824 1.2824 0.9811 0.9811 0.9053 0.9053 0.7110 0.7110 0.6706 0.6706 0.6446 0.5779 0.5779 0.4957 0.4957 0.3825 0.3825 0.1245 0.3695 0.3482 0.3208 0.3071 0.2959 0.2712 0.2579 0.2579 0.2412 0.2435 0.2441 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.14511776 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399730.57435485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31488931 PAW double counting = 61917.13659375 -60296.78198684 entropy T*S EENTRO = 0.00214934 eigenvalues EBANDS = -2646.13304119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22924862 eV energy without entropy = -417.23139795 energy(sigma->0) = -417.22996506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.5632266E-01 (-0.1789716E-03) number of electron 674.0000015 magnetization -0.1532354 augmentation part 200.1815323 magnetization -0.1299355 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.284520 electrons x Angstroem Tr[quadrupol] -14397.786878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002368 eV added-field ion interaction 12.795324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21184E-01 rms(broyden)= 0.21183E-01 rms(prec ) = 0.23361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 22.9640 6.9678 2.4564 2.4564 2.4365 2.1337 2.1337 2.1014 1.2255 1.2255 0.8806 0.8806 0.7210 0.7210 0.7415 0.6785 0.5150 0.5150 0.5591 0.5591 0.4998 0.3898 0.3898 0.3632 0.1441 0.1657 0.1682 0.1723 0.1849 0.1966 0.2080 0.3092 0.3019 0.3019 0.2610 0.2610 0.2700 0.2405 0.2439 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44513530 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399728.98824774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26307753 PAW double counting = 61916.68951611 -60296.31649672 entropy T*S EENTRO = 0.00199793 eigenvalues EBANDS = -2641.04193778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28557127 eV energy without entropy = -417.28756921 energy(sigma->0) = -417.28623725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.5298312E-02 (-0.1703653E-03) number of electron 674.0000015 magnetization 0.0084572 augmentation part 200.1680679 magnetization 0.0725095 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.253051 electrons x Angstroem Tr[quadrupol] -14397.939803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction 9.115107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15740E-01 rms(broyden)= 0.15738E-01 rms(prec ) = 0.16510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 22.7087 7.9910 2.4827 2.4827 2.6761 2.3262 2.3262 1.6732 1.3152 1.3152 0.8682 0.8682 0.7529 0.7529 0.8372 0.7076 0.5198 0.5198 0.5681 0.5681 0.5547 0.4895 0.3888 0.3611 0.1446 0.3428 0.1657 0.1682 0.1725 0.1849 0.1965 0.2077 0.3128 0.3033 0.2893 0.2612 0.2612 0.2696 0.2408 0.2440 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76541300 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399737.62055802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29539083 PAW double counting = 61907.85824132 -60287.39538927 entropy T*S EENTRO = 0.00232773 eigenvalues EBANDS = -2628.85767927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29086958 eV energy without entropy = -417.29319731 energy(sigma->0) = -417.29164549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.3376697E-01 (-0.1041775E-03) number of electron 674.0000015 magnetization 0.0452315 augmentation part 200.1624958 magnetization 0.0692550 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.247816 electrons x Angstroem Tr[quadrupol] -14397.784962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001797 eV added-field ion interaction 8.187113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11835E-01 rms(broyden)= 0.11834E-01 rms(prec ) = 0.15013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 22.7275 8.8705 2.4738 2.4738 2.7975 2.3755 2.3755 1.4510 1.4075 1.4075 1.0554 0.8696 0.8696 0.7469 0.7469 0.7367 0.6394 0.5154 0.5154 0.5479 0.5479 0.5084 0.4068 0.3907 0.3608 0.1458 0.3163 0.3163 0.1657 0.1682 0.1722 0.1852 0.1967 0.2081 0.3035 0.2854 0.2611 0.2611 0.2703 0.2409 0.2439 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83749629 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399736.78355545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26952550 PAW double counting = 61908.55004486 -60288.07268432 entropy T*S EENTRO = 0.00220908 eigenvalues EBANDS = -2628.78905662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32463655 eV energy without entropy = -417.32684563 energy(sigma->0) = -417.32537291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3751794E-01 (-0.5770889E-04) number of electron 674.0000015 magnetization -0.0148738 augmentation part 200.1605370 magnetization -0.0092522 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.241144 electrons x Angstroem Tr[quadrupol] -14397.662438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001701 eV added-field ion interaction 7.247214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17633E-01 rms(broyden)= 0.17632E-01 rms(prec ) = 0.25416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 22.9239 9.8100 2.4762 2.4762 2.8517 2.3689 2.3689 1.6015 1.4511 1.4511 1.0375 0.8705 0.8705 0.7233 0.7233 0.8024 0.7025 0.5992 0.5992 0.5184 0.5184 0.5499 0.4691 0.4131 0.1463 0.3588 0.3588 0.1657 0.1682 0.1722 0.1852 0.1966 0.2080 0.3268 0.3052 0.3009 0.2786 0.2614 0.2614 0.2689 0.2408 0.2438 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89769272 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399735.94002005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23537234 PAW double counting = 61908.13349224 -60287.65203661 entropy T*S EENTRO = 0.00222271 eigenvalues EBANDS = -2628.70026193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36215449 eV energy without entropy = -417.36437720 energy(sigma->0) = -417.36289539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.4036898E-01 (-0.3361945E-04) number of electron 674.0000015 magnetization -0.0338510 augmentation part 200.1623913 magnetization -0.0239437 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.239142 electrons x Angstroem Tr[quadrupol] -14398.025705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001673 eV added-field ion interaction 15.749228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14195E-01 rms(broyden)= 0.14195E-01 rms(prec ) = 0.20013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 22.9959 10.6019 2.4722 2.4722 2.8998 2.4197 2.4197 1.5697 1.5697 1.3542 1.3542 0.8746 0.8746 0.9489 0.7347 0.7347 0.8147 0.5173 0.5173 0.5984 0.5750 0.5750 0.5400 0.4804 0.3965 0.1459 0.3587 0.3587 0.1657 0.1682 0.1721 0.1853 0.1966 0.2079 0.3152 0.3050 0.3002 0.2613 0.2613 0.2731 0.2698 0.2408 0.2439 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39973480 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399735.13251058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19222756 PAW double counting = 61906.88205374 -60286.40596294 entropy T*S EENTRO = 0.00227694 eigenvalues EBANDS = -2638.00172708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40252347 eV energy without entropy = -417.40480041 energy(sigma->0) = -417.40328245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.2284746E-01 (-0.2104881E-04) number of electron 674.0000015 magnetization -0.0582892 augmentation part 200.1630335 magnetization -0.0479191 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.229046 electrons x Angstroem Tr[quadrupol] -14398.249450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001535 eV added-field ion interaction 19.184654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11763E-01 rms(broyden)= 0.11763E-01 rms(prec ) = 0.16416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 17.2582 7.7420 2.5566 2.5566 2.6955 2.2012 2.2012 1.8667 1.2794 1.0261 1.0261 0.7337 0.7337 0.7176 0.7176 0.7330 0.7330 0.5965 0.5145 0.5145 0.4614 0.4108 0.4108 0.1204 0.3713 0.3383 0.1725 0.1657 0.1674 0.1888 0.2009 0.2140 0.3142 0.3024 0.2961 0.2528 0.2411 0.2431 0.2731 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.83529940 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399736.03655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16986231 PAW double counting = 61906.29873200 -60285.83022420 entropy T*S EENTRO = 0.00231969 eigenvalues EBANDS = -2640.52618980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42537093 eV energy without entropy = -417.42769062 energy(sigma->0) = -417.42614416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9274 total energy-change (2. order) :-0.2021884E-02 (-0.7245712E-05) number of electron 674.0000015 magnetization -0.0504654 augmentation part 200.1630293 magnetization -0.0334748 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.221072 electrons x Angstroem Tr[quadrupol] -14398.433269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 20.495519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63435E-02 rms(broyden)= 0.63431E-02 rms(prec ) = 0.83325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 17.3657 7.9541 2.5966 2.5966 2.6751 2.3288 2.3288 2.1382 1.2937 1.0461 1.0461 0.7333 0.7333 0.7050 0.7050 0.7383 0.7383 0.6493 0.5828 0.5185 0.5185 0.4752 0.1195 0.4088 0.3850 0.3661 0.1725 0.1656 0.1675 0.1875 0.2008 0.2147 0.3158 0.3158 0.3025 0.2922 0.2528 0.2431 0.2411 0.2720 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.14626944 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399738.08767911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17279887 PAW double counting = 61906.49482694 -60286.03406546 entropy T*S EENTRO = 0.00234500 eigenvalues EBANDS = -2639.78327259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42739281 eV energy without entropy = -417.42973781 energy(sigma->0) = -417.42817448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9050 total energy-change (2. order) :-0.3684648E-02 (-0.7007745E-05) number of electron 674.0000015 magnetization -0.0315045 augmentation part 200.1625386 magnetization -0.0173645 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.216557 electrons x Angstroem Tr[quadrupol] -14398.160728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 13.615701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38934E-02 rms(broyden)= 0.38930E-02 rms(prec ) = 0.41900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 17.3510 8.2766 2.6207 2.6207 2.6116 2.6116 2.3236 2.3236 1.3058 1.0593 1.0593 0.7351 0.7351 0.7612 0.7612 0.7720 0.7720 0.7193 0.6077 0.5290 0.5290 0.4555 0.4555 0.1103 0.4052 0.3691 0.3401 0.1725 0.1656 0.1675 0.1869 0.2005 0.2101 0.3152 0.3028 0.2969 0.2773 0.2641 0.2707 0.2528 0.2411 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.26650898 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399739.48315734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17181964 PAW double counting = 61906.32769197 -60285.86863169 entropy T*S EENTRO = 0.00231845 eigenvalues EBANDS = -2631.50901157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43107746 eV energy without entropy = -417.43339591 energy(sigma->0) = -417.43185028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8663 total energy-change (2. order) :-0.2278009E-02 (-0.6141586E-05) number of electron 674.0000015 magnetization -0.0012731 augmentation part 200.1622447 magnetization 0.0091402 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.209382 electrons x Angstroem Tr[quadrupol] -14398.070574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction 10.040991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29100E-02 rms(broyden)= 0.29097E-02 rms(prec ) = 0.31975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 17.3791 9.0338 2.5353 2.5353 2.8276 2.8276 2.2763 2.2763 1.3267 1.1962 1.0560 1.0560 0.7785 0.7785 0.7677 0.7677 0.7166 0.7166 0.6021 0.5475 0.5475 0.5114 0.5114 0.1026 0.4054 0.3695 0.3586 0.1656 0.1675 0.1724 0.1866 0.2002 0.2100 0.3286 0.3119 0.3031 0.2950 0.2741 0.2707 0.2528 0.2492 0.2410 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69188857 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399741.06251139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17193856 PAW double counting = 61906.02131579 -60285.56232834 entropy T*S EENTRO = 0.00234348 eigenvalues EBANDS = -2626.35738624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43335547 eV energy without entropy = -417.43569895 energy(sigma->0) = -417.43413663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8103 total energy-change (2. order) :-0.1281979E-02 (-0.4129376E-05) number of electron 674.0000015 magnetization 0.0085735 augmentation part 200.1621172 magnetization 0.0122980 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.205290 electrons x Angstroem Tr[quadrupol] -14398.016938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction 8.007196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23882E-02 rms(broyden)= 0.23880E-02 rms(prec ) = 0.27411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 17.5351 9.7452 2.5012 2.5012 2.9170 2.9170 2.2911 2.2911 1.4449 1.4449 1.0583 1.0583 0.8215 0.8215 0.7831 0.7831 0.7310 0.6851 0.6029 0.6029 0.5388 0.5388 0.4811 0.1002 0.4177 0.4018 0.3579 0.3579 0.1723 0.1656 0.1675 0.1865 0.2001 0.2082 0.3174 0.3110 0.3019 0.2943 0.2530 0.2411 0.2453 0.2431 0.2732 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65814239 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399741.98691793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17236155 PAW double counting = 61905.68668298 -60285.22542712 entropy T*S EENTRO = 0.00233166 eigenvalues EBANDS = -2623.40319507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43463745 eV energy without entropy = -417.43696911 energy(sigma->0) = -417.43541467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7380 total energy-change (2. order) :-0.8380873E-03 (-0.2329366E-05) number of electron 674.0000015 magnetization 0.0050238 augmentation part 200.1621310 magnetization 0.0047024 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.203094 electrons x Angstroem Tr[quadrupol] -14397.969518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction 6.709636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10638E-02 rms(broyden)= 0.10632E-02 rms(prec ) = 0.12414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 14.7245 8.0383 2.2246 2.2246 2.9797 2.6671 2.1718 2.1718 1.2480 1.2480 0.7736 0.7736 0.8876 0.8876 0.7186 0.5752 0.5752 0.6687 0.6261 0.6261 0.5695 0.0981 0.4198 0.3773 0.3731 0.3464 0.1859 0.1725 0.1656 0.1673 0.3153 0.3043 0.2936 0.2653 0.2723 0.2702 0.2332 0.2392 0.2455 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.36060952 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399742.37764163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17254333 PAW double counting = 61905.31379478 -60284.84967907 entropy T*S EENTRO = 0.00231820 eigenvalues EBANDS = -2621.71880477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43547554 eV energy without entropy = -417.43779374 energy(sigma->0) = -417.43624827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7027 total energy-change (2. order) :-0.7316059E-03 (-0.1517179E-05) number of electron 674.0000015 magnetization -0.0009709 augmentation part 200.1621834 magnetization -0.0016286 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.201489 electrons x Angstroem Tr[quadrupol] -14398.286696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001188 eV added-field ion interaction 12.668296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11701E-02 rms(broyden)= 0.11697E-02 rms(prec ) = 0.15664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 14.7747 8.1653 3.2514 2.2408 2.2408 2.6548 2.2246 2.2246 1.3458 1.3458 0.7654 0.7654 0.9674 0.9238 0.7740 0.6993 0.6498 0.6498 0.5672 0.5672 0.5725 0.0982 0.4497 0.3937 0.3803 0.3706 0.1860 0.1725 0.1656 0.1673 0.3440 0.3159 0.3029 0.2936 0.2654 0.2722 0.2703 0.2331 0.2389 0.2453 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.31928841 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399742.69548908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17261353 PAW double counting = 61905.34761653 -60284.88363994 entropy T*S EENTRO = 0.00231736 eigenvalues EBANDS = -2627.36029805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43620714 eV energy without entropy = -417.43852450 energy(sigma->0) = -417.43697959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6642 total energy-change (2. order) :-0.5475914E-03 (-0.1018642E-05) number of electron 674.0000015 magnetization -0.0038138 augmentation part 200.1623841 magnetization -0.0035412 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.199775 electrons x Angstroem Tr[quadrupol] -14398.422158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001168 eV added-field ion interaction 14.944784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92258E-03 rms(broyden)= 0.92222E-03 rms(prec ) = 0.12280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 14.9592 8.2090 3.4926 2.2376 2.2376 2.6486 2.2729 2.2729 1.8134 1.1422 1.1422 0.7784 0.7784 0.8824 0.8824 0.7082 0.6293 0.6293 0.5504 0.5504 0.6102 0.5629 0.0997 0.4137 0.1656 0.1674 0.1726 0.1859 0.3758 0.3758 0.3491 0.2304 0.3154 0.3154 0.2392 0.2455 0.2433 0.2649 0.2703 0.2723 0.2987 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59579661 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.02391458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17268659 PAW double counting = 61905.38340118 -60284.92018146 entropy T*S EENTRO = 0.00232950 eigenvalues EBANDS = -2629.30825666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43675473 eV energy without entropy = -417.43908423 energy(sigma->0) = -417.43753123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4725 total energy-change (2. order) :-0.2590453E-03 (-0.3986025E-06) number of electron 674.0000015 magnetization -0.0024045 augmentation part 200.1624303 magnetization -0.0016013 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.199038 electrons x Angstroem Tr[quadrupol] -14398.460242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001159 eV added-field ion interaction 15.483519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61678E-03 rms(broyden)= 0.61627E-03 rms(prec ) = 0.78309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 15.0334 8.2857 3.5831 2.2354 2.2354 2.6289 2.3503 2.3503 2.0568 1.1565 1.1565 0.7820 0.7820 0.9001 0.9001 0.7176 0.6244 0.6244 0.5649 0.5649 0.6347 0.5806 0.1002 0.4296 0.3885 0.3736 0.3736 0.1860 0.1727 0.1656 0.1673 0.3435 0.2267 0.3181 0.2970 0.2970 0.2888 0.2598 0.2385 0.2432 0.2441 0.2707 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.13453931 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.21577027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17286651 PAW double counting = 61905.40096471 -60284.93803396 entropy T*S EENTRO = 0.00232126 eigenvalues EBANDS = -2629.65528544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43701378 eV energy without entropy = -417.43933504 energy(sigma->0) = -417.43778753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4238 total energy-change (2. order) :-0.1695727E-03 (-0.2240543E-06) number of electron 674.0000015 magnetization 0.0002805 augmentation part 200.1623772 magnetization 0.0006709 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.198687 electrons x Angstroem Tr[quadrupol] -14398.464784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction 15.456231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36780E-03 rms(broyden)= 0.36695E-03 rms(prec ) = 0.47387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 14.9839 8.4112 3.7521 2.2465 2.2465 2.5457 2.5457 2.3867 2.0349 1.1751 1.1751 0.9890 0.7650 0.7650 0.7905 0.7905 0.6806 0.6806 0.5669 0.5669 0.6532 0.5753 0.5753 0.1003 0.4255 0.1657 0.1673 0.1727 0.1859 0.3819 0.3757 0.3627 0.3417 0.3146 0.2255 0.3013 0.2930 0.2736 0.2736 0.2709 0.2569 0.2386 0.2433 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10725595 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.34862039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17314894 PAW double counting = 61905.42379258 -60284.96072713 entropy T*S EENTRO = 0.00232334 eigenvalues EBANDS = -2629.49574074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43718335 eV energy without entropy = -417.43950669 energy(sigma->0) = -417.43795780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4084 total energy-change (2. order) :-0.1271404E-03 (-0.1578912E-06) number of electron 674.0000015 magnetization 0.0002280 augmentation part 200.1623094 magnetization 0.0000591 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.198444 electrons x Angstroem Tr[quadrupol] -14398.438981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction 14.845242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22441E-03 rms(broyden)= 0.22301E-03 rms(prec ) = 0.25236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 10.5556 4.5240 3.5350 2.5161 2.5161 1.8558 1.8558 1.8940 1.4800 1.0070 1.0070 0.9877 0.9877 0.7231 0.7231 0.7627 0.7627 0.6484 0.6484 0.5878 0.0864 0.4410 0.1657 0.1670 0.1835 0.4055 0.3904 0.3693 0.3411 0.3411 0.3179 0.3085 0.2955 0.2273 0.2741 0.2711 0.2343 0.2514 0.2463 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49626955 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.47888198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17341917 PAW double counting = 61905.45016699 -60284.98716042 entropy T*S EENTRO = 0.00232149 eigenvalues EBANDS = -2628.75482938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43731049 eV energy without entropy = -417.43963198 energy(sigma->0) = -417.43808432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3662 total energy-change (2. order) :-0.8001021E-04 (-0.1075592E-06) number of electron 674.0000015 magnetization 0.0019732 augmentation part 200.1622984 magnetization 0.0019151 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.198185 electrons x Angstroem Tr[quadrupol] -14398.413204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction 14.234508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17567E-03 rms(broyden)= 0.17390E-03 rms(prec ) = 0.20436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 10.5496 4.5463 3.5471 2.6067 2.6067 1.8790 1.8790 1.8991 1.6136 1.0703 1.0703 0.9944 0.9944 0.7263 0.7263 0.7554 0.7554 0.6468 0.6468 0.5983 0.0868 0.4714 0.4477 0.1657 0.1670 0.1835 0.4035 0.3929 0.3642 0.3460 0.2264 0.3192 0.2347 0.2461 0.2431 0.2513 0.2710 0.2743 0.3087 0.2954 0.2977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88553824 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.59534809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17351158 PAW double counting = 61905.43398192 -60284.97118086 entropy T*S EENTRO = 0.00232217 eigenvalues EBANDS = -2628.02759956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43739050 eV energy without entropy = -417.43971267 energy(sigma->0) = -417.43816456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3349 total energy-change (2. order) :-0.2724810E-04 (-0.6536205E-07) number of electron 674.0000015 magnetization -0.0000249 augmentation part 200.1622775 magnetization -0.0004396 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.198147 electrons x Angstroem Tr[quadrupol] -14398.384333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction 13.640610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18755E-03 rms(broyden)= 0.18591E-03 rms(prec ) = 0.21550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.7266 4.4847 3.8000 2.7185 2.7185 1.9134 1.9134 2.0807 1.8261 1.1208 1.1208 0.9994 0.9994 0.7299 0.7299 0.7491 0.7491 0.7274 0.6495 0.6384 0.5806 0.0863 0.4415 0.4025 0.3988 0.1669 0.1657 0.1834 0.2104 0.3632 0.3465 0.3176 0.3176 0.2345 0.2481 0.2481 0.2423 0.3036 0.2955 0.2755 0.2713 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29164113 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.64006028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17362506 PAW double counting = 61905.42513509 -60284.96226657 entropy T*S EENTRO = 0.00232207 eigenvalues EBANDS = -2627.38919836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43741775 eV energy without entropy = -417.43973982 energy(sigma->0) = -417.43819177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3331 total energy-change (2. order) :-0.3871179E-04 (-0.6346497E-07) number of electron 674.0000015 magnetization 0.0007215 augmentation part 200.1622921 magnetization 0.0007368 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.198086 electrons x Angstroem Tr[quadrupol] -14398.354948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001148 eV added-field ion interaction 13.045377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11001E-03 rms(broyden)= 0.10718E-03 rms(prec ) = 0.12323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 10.7036 4.8029 3.7495 2.7625 2.7625 1.8628 1.8628 2.1424 1.8495 1.3901 1.0879 1.0879 0.9286 0.9286 0.7278 0.7278 0.7558 0.7558 0.7311 0.6431 0.5683 0.0801 0.4764 0.4362 0.4081 0.3914 0.1667 0.1657 0.1771 0.1894 0.3621 0.3458 0.3192 0.3084 0.2337 0.2410 0.2467 0.2467 0.2525 0.2964 0.2873 0.2708 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.69640856 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.66642115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17355629 PAW double counting = 61905.37554557 -60284.91262395 entropy T*S EENTRO = 0.00232422 eigenvalues EBANDS = -2626.76763010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43745646 eV energy without entropy = -417.43978068 energy(sigma->0) = -417.43823120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2819 total energy-change (2. order) :-0.9434763E-05 (-0.2831535E-07) number of electron 674.0000015 magnetization 0.0007215 augmentation part 200.1622921 magnetization 0.0007368 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.198018 electrons x Angstroem Tr[quadrupol] -14398.355385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction 13.040878 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.69191083 Ewald energy TEWEN = 349908.71075078 -Hartree energ DENC = -399743.69440239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17364093 PAW double counting = 61905.36597345 -60284.90306915 entropy T*S EENTRO = 0.00232281 eigenvalues EBANDS = -2626.73522646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43746590 eV energy without entropy = -417.43978870 energy(sigma->0) = -417.43824017 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0049 2 -74.0037 3 -74.0060 4 -74.0016 5 -73.9991 6 -73.9839 7 -74.0018 8 -73.9990 9 -73.9853 10 -73.9996 11 -74.0021 12 -74.0009 13 -73.9848 14 -73.9989 15 -73.9990 16 -73.9830 17 -74.5135 18 -74.5061 19 -74.5147 20 -74.4991 21 -74.5118 22 -74.4998 23 -74.5075 24 -74.4782 25 -74.5123 26 -74.5152 27 -74.5005 28 -74.4845 29 -74.5271 30 -74.5218 31 -74.4804 32 -74.5227 33 -74.4844 34 -74.4768 35 -74.4980 36 -74.4876 37 -74.4846 38 -74.4902 39 -74.4909 40 -74.4844 41 -74.4849 42 -74.4937 43 -74.4910 44 -74.4900 45 -74.4881 46 -74.4941 47 -74.4900 48 -74.4821 49 -74.0252 50 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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) -37.66963 E6 (eV) : -19.9028 E8 (eV) : -17.7669 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385507.72687384747.29606************ -195.90397 336.34695 156.24591 Hartree395654.45225395060.62433************ -75.13998 224.77957 184.92253 E(xc) -2991.28944 -2992.02263 -3010.72368 -0.49998 0.42387 -0.19098 Local ************************799141.15537 243.92762 -553.92214 -351.26870 n-local 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of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.407E+00 -.141E+00 0.287E+04 0.414E+00 0.144E+00 -.287E+04 -.133E-01 0.449E-02 -.113E+01 -.533E-03 -.539E-04 -.193E-02 -.129E+00 -.843E-01 0.287E+04 0.126E+00 0.954E-01 -.287E+04 0.102E-02 -.152E-01 -.112E+01 0.191E-03 0.777E-05 -.192E-02 -.458E+00 -.533E+00 0.287E+04 0.451E+00 0.533E+00 -.287E+04 0.121E-01 0.813E-02 -.113E+01 -.369E-04 -.475E-03 -.174E-02 -.155E+00 -.476E+00 0.287E+04 0.152E+00 0.483E+00 -.287E+04 0.318E-03 -.155E-02 -.119E+01 0.427E-03 -.615E-03 -.186E-02 -.400E+00 -.632E-01 0.287E+04 0.396E+00 0.410E-01 -.287E+04 -.284E-02 0.192E-01 -.114E+01 -.130E-03 0.279E-03 -.192E-02 -.971E+00 -.271E+00 0.287E+04 0.909E+00 0.246E+00 -.287E+04 0.460E-01 0.213E-01 -.118E+01 -.536E-03 0.340E-03 -.186E-02 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-.156E+01 -.604E-04 -.284E-03 0.113E-02 ----------------------------------------------------------------------------------------------- -.138E+02 0.243E+01 0.326E+02 0.270E-12 0.455E-12 0.364E-10 0.138E+02 -.243E+01 -.325E+02 -.550E-03 -.558E-03 -.174E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08713 6.40132 29.04731 -0.007379 0.007156 -0.162797 9.70135 8.80153 29.04728 -0.001329 -0.004118 -0.165180 8.31561 6.40130 29.04741 0.005105 0.007374 -0.161429 6.92964 8.80162 29.04675 -0.002664 0.004267 -0.192249 12.47277 4.00069 29.04716 -0.007450 -0.002784 -0.151297 11.08659 1.60014 29.04653 -0.016665 -0.003102 -0.190586 9.70132 4.00081 29.04673 -0.001826 -0.002553 -0.189541 2.77180 1.60030 29.04716 -0.008312 0.001881 -0.155273 15.24480 8.80219 29.04677 -0.002912 0.018098 -0.184568 13.85889 6.40167 29.04721 -0.004656 0.011671 -0.152301 12.47311 8.80167 29.04672 0.000567 0.004763 -0.186548 5.54386 6.40156 29.04738 0.000377 0.010926 -0.152600 8.31602 1.60019 29.04663 0.013170 -0.004589 -0.190231 6.93000 4.00076 29.04734 0.007207 -0.000088 -0.153769 5.54411 1.60022 29.04722 0.005458 -0.003854 -0.153153 4.15793 4.00086 29.04672 -0.003837 0.002154 -0.170606 12.47283 7.20066 2.26804 -0.002248 -0.022381 0.113311 11.08751 4.80121 2.26789 0.014232 0.002939 0.106739 9.70137 7.20106 2.26913 0.003030 -0.007972 0.155299 2.77328 4.79973 2.27087 0.036742 -0.035317 0.213225 11.08673 9.60151 2.26790 -0.014255 -0.005657 0.108935 4.15733 2.40185 2.27038 -0.016667 0.033578 0.196524 2.77250 0.00011 2.26766 0.016186 0.001302 0.097907 1.38824 2.40154 2.26936 0.073909 0.034475 0.161375 8.31565 4.80137 2.26771 0.005395 0.007705 0.098586 6.93004 7.20117 2.26780 0.010289 -0.003217 0.105577 5.54225 4.80001 2.27001 -0.040687 -0.027070 0.175720 4.15782 7.19933 2.26867 -0.001410 -0.065766 0.132028 9.70180 2.39965 2.26779 0.019790 -0.020534 0.105504 8.31597 0.00047 2.26787 0.011342 0.006415 0.105496 6.92804 2.40108 2.26850 -0.053709 0.018898 0.125568 11.08698 0.00052 2.26763 0.003868 0.010410 0.093330 5.53402 3.19826 4.53490 0.007437 0.002119 0.045678 4.16005 5.58838 4.54090 0.003165 0.003824 0.052667 2.78514 3.20201 4.54892 -0.003045 -0.001926 0.049050 12.47374 5.59681 4.52292 0.000455 -0.002504 0.059714 6.93574 0.79648 4.51651 -0.000525 0.005292 0.054998 11.09164 7.99621 4.52065 0.006052 0.006597 0.048128 4.15927 0.79121 4.52043 0.000761 0.005988 0.060139 13.86418 7.99715 4.51568 0.001830 0.000831 0.054230 9.70294 5.59323 4.52411 0.000213 -0.009122 0.047474 8.32206 3.18924 4.51044 -0.007059 0.000938 0.056716 6.93409 5.60007 4.51700 -0.002234 -0.007366 0.058719 11.09218 3.19313 4.51625 -0.002351 -0.001543 0.058135 8.31599 7.99601 4.52210 -0.008408 0.005522 0.048369 1.38605 0.79743 4.51570 -0.000918 0.002259 0.052972 5.54222 8.00000 4.51352 -0.002415 -0.001204 0.054690 9.70391 0.79465 4.52701 0.001701 0.003845 0.045641 6.95767 3.98632 6.78260 -0.009738 0.006004 -0.005722 5.55683 1.56526 6.81305 -0.006573 0.015353 -0.001148 4.16013 3.98139 6.88226 0.005904 -0.003602 -0.110442 8.32329 1.58489 6.83335 -0.000433 0.004065 -0.010845 5.55941 6.40848 6.81149 -0.007044 -0.020553 0.005321 15.24867 8.79118 6.82650 0.003006 0.006061 -0.019840 13.85155 6.40475 6.81960 0.007467 -0.012105 -0.009927 12.47901 8.78770 6.82364 -0.003291 0.000412 -0.021057 2.76651 1.56642 6.81555 0.008619 0.015553 -0.002295 12.45505 3.99080 6.81961 0.015662 -0.001858 -0.010510 11.08946 1.58736 6.82605 -0.006402 -0.003297 -0.013946 9.70871 3.98802 6.82837 -0.006074 0.003119 -0.016578 9.70551 8.78240 6.82484 -0.004790 0.001063 -0.020519 8.32359 6.39091 6.83716 -0.005729 -0.006180 0.000652 6.93316 8.78819 6.82301 0.001793 -0.002408 -0.022475 11.08722 6.39082 6.82739 -0.001465 -0.001497 -0.020989 7.21994 3.38139 9.61182 0.141714 -0.051644 -0.087355 7.21862 4.89671 9.24319 0.280412 0.290597 -0.456860 5.17758 4.13962 9.39053 -0.048083 0.025975 -0.087813 3.78535 4.90386 9.32158 -0.033488 0.012824 0.042593 6.76528 4.22978 9.80072 -0.594748 -0.188441 -1.253399 4.21713 4.05046 9.11840 -0.281193 -0.038654 0.021044 8.48535 4.47447 11.73232 -0.361934 0.387988 0.290483 6.43892 5.72813 12.51411 0.341118 -0.011287 -0.591589 7.03761 4.52611 11.94256 0.529971 -0.416047 2.172904 ----------------------------------------------------------------------------------- total drift: 0.000424 0.000338 0.001518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1070943934 eV energy without entropy= -455.1094171998 energy(sigma->0) = -455.10786866 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.797 5 0.376 0.216 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.198 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.614 0.351 2.115 66 1.150 0.636 0.352 2.138 67 1.141 0.722 0.338 2.201 68 1.168 0.623 0.349 2.140 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.526 0.689 0.110 1.325 -------------------------------------------------- tot 29.46 21.53 462.36 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 -0.000 0.000 0.000 0.000 34 -0.000 0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 -0.000 0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 0.000 0.000 0.000 42 -0.000 0.000 0.000 0.000 43 -0.000 0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 0.000 0.000 0.000 46 -0.000 0.000 0.000 0.000 47 -0.000 0.000 0.000 0.000 48 0.000 0.000 0.000 0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 0.000 0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 0.000 0.000 0.000 61 -0.000 -0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5920.643 User time (sec): 5135.408 System time (sec): 785.235 Elapsed time (sec): 5926.415 Maximum memory used (kb): 222080. Average memory used (kb): N/A Minor page faults: 256828 Major page faults: 0 Voluntary context switches: 3774