vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 23:28:06 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.79 26 2.79 23 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.79 22 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.79 3 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 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 33 2.77 25 2.77 26 2.77 16 2.79 14 2.79 12 2.79 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 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 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 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 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 2.78 9 2.79 13 2.79 11 2.79 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 33 2.78 29 2.78 15 2.79 14 2.79 13 2.79 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 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 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 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 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 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 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 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 56 2.81 52 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 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 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 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 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 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 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 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.83 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 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 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 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21 66 0.398 0.511 0.318- 69 0.99 65 1.56 67 2.20 49 2.63 67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71 68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.336- 65 0.98 66 0.99 70 0.168 0.423 0.314- 68 0.98 67 1.01 71 0.533 0.466 0.404- 72 0.284 0.596 0.429- 73 0.404 0.469 0.413- 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666500610 0.666647830 0.999643830 0.416576970 0.916569970 0.999637870 0.416572510 0.666651260 0.999640850 0.166535860 0.916635270 0.999568390 0.916535300 0.416583130 0.999682620 0.916478140 0.166585380 0.999582160 0.666571170 0.416578660 0.999578470 0.166517450 0.166616240 0.999676010 0.916480630 0.916730710 0.999587330 0.916494640 0.666678750 0.999667950 0.666552920 0.916629590 0.999586890 0.166531660 0.666674740 0.999657350 0.666666930 0.166564530 0.999580710 0.416610980 0.416595020 0.999658840 0.416611790 0.166566700 0.999672600 0.166537320 0.416608570 0.999638710 0.749957410 0.749777350 0.078196910 0.749972360 0.499957910 0.078182190 0.499948040 0.749874850 0.078284820 0.000248830 0.499688440 0.078438660 0.499835410 0.999884370 0.078190090 0.249682660 0.250174550 0.078406850 0.250002240 0.999940530 0.078162360 0.000230390 0.250174330 0.078324240 0.499912940 0.499989820 0.078148700 0.249973340 0.749924330 0.078163510 0.249750110 0.499752170 0.078331830 0.000102750 0.749509830 0.078224370 0.750095690 0.249790870 0.078176780 0.749940300 0.999990910 0.078172230 0.499528110 0.250049210 0.078220640 0.999878770 0.000028060 0.078139920 0.332464750 0.333023700 0.156222310 0.084048910 0.582051970 0.156425390 0.084344150 0.333438170 0.156778070 0.833491450 0.582830620 0.155837820 0.583947850 0.082918550 0.155594380 0.583904810 0.832767880 0.155726960 0.333806830 0.082345630 0.155759350 0.833904970 0.832873780 0.155550010 0.583804040 0.582419860 0.155834700 0.584402060 0.332088660 0.155361560 0.333680120 0.583202890 0.155584680 0.834066650 0.332493740 0.155598670 0.333505530 0.832755680 0.155766760 0.083360670 0.083011300 0.155570140 0.083129820 0.833179200 0.155459020 0.833746280 0.082727020 0.155930800 0.419761540 0.415128350 0.233353540 0.419433320 0.163086180 0.234577080 0.167638590 0.414670650 0.236887710 0.668000490 0.165063260 0.235247720 0.167540860 0.667375800 0.234470060 0.917401390 0.915615480 0.234985760 0.915682060 0.667021870 0.234765190 0.667754070 0.915226370 0.234899010 0.167786790 0.163187050 0.234692180 0.915454320 0.415596050 0.234804420 0.917383360 0.165279030 0.234998240 0.667798100 0.415336340 0.235069850 0.417870460 0.914666580 0.234942340 0.417782790 0.665532670 0.235386950 0.167556390 0.915255670 0.234863160 0.667054260 0.665566130 0.235026480 0.477096710 0.352948980 0.329976670 0.397567810 0.511357250 0.317658720 0.251387360 0.432097080 0.322908680 0.085880430 0.513347650 0.320811970 0.390205660 0.440285470 0.335874010 0.168121430 0.423339880 0.313988840 0.532784000 0.466400230 0.404480080 0.284196050 0.595793570 0.429120800 0.403582810 0.468589270 0.413166630 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 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) 0.66650061 0.66664783 0.99964383 0.41657697 0.91656997 0.99963787 0.41657251 0.66665126 0.99964085 0.16653586 0.91663527 0.99956839 0.91653530 0.41658313 0.99968262 0.91647814 0.16658538 0.99958216 0.66657117 0.41657866 0.99957847 0.16651745 0.16661624 0.99967601 0.91648063 0.91673071 0.99958733 0.91649464 0.66667875 0.99966795 0.66655292 0.91662959 0.99958689 0.16653166 0.66667474 0.99965735 0.66666693 0.16656453 0.99958071 0.41661098 0.41659502 0.99965884 0.41661179 0.16656670 0.99967260 0.16653732 0.41660857 0.99963871 0.74995741 0.74977735 0.07819691 0.74997236 0.49995791 0.07818219 0.49994804 0.74987485 0.07828482 0.00024883 0.49968844 0.07843866 0.49983541 0.99988437 0.07819009 0.24968266 0.25017455 0.07840685 0.25000224 0.99994053 0.07816236 0.00023039 0.25017433 0.07832424 0.49991294 0.49998982 0.07814870 0.24997334 0.74992433 0.07816351 0.24975011 0.49975217 0.07833183 0.00010275 0.74950983 0.07822437 0.75009569 0.24979087 0.07817678 0.74994030 0.99999091 0.07817223 0.49952811 0.25004921 0.07822064 0.99987877 0.00002806 0.07813992 0.33246475 0.33302370 0.15622231 0.08404891 0.58205197 0.15642539 0.08434415 0.33343817 0.15677807 0.83349145 0.58283062 0.15583782 0.58394785 0.08291855 0.15559438 0.58390481 0.83276788 0.15572696 0.33380683 0.08234563 0.15575935 0.83390497 0.83287378 0.15555001 0.58380404 0.58241986 0.15583470 0.58440206 0.33208866 0.15536156 0.33368012 0.58320289 0.15558468 0.83406665 0.33249374 0.15559867 0.33350553 0.83275568 0.15576676 0.08336067 0.08301130 0.15557014 0.08312982 0.83317920 0.15545902 0.83374628 0.08272702 0.15593080 0.41976154 0.41512835 0.23335354 0.41943332 0.16308618 0.23457708 0.16763859 0.41467065 0.23688771 0.66800049 0.16506326 0.23524772 0.16754086 0.66737580 0.23447006 0.91740139 0.91561548 0.23498576 0.91568206 0.66702187 0.23476519 0.66775407 0.91522637 0.23489901 0.16778679 0.16318705 0.23469218 0.91545432 0.41559605 0.23480442 0.91738336 0.16527903 0.23499824 0.66779810 0.41533634 0.23506985 0.41787046 0.91466658 0.23494234 0.41778279 0.66553267 0.23538695 0.16755639 0.91525567 0.23486316 0.66705426 0.66556613 0.23502648 0.47709671 0.35294898 0.32997667 0.39756781 0.51135725 0.31765872 0.25138736 0.43209708 0.32290868 0.08588043 0.51334765 0.32081197 0.39020566 0.44028547 0.33587401 0.16812143 0.42333988 0.31398884 0.53278400 0.46640023 0.40448008 0.28419605 0.59579357 0.42912080 0.40358281 0.46858927 0.41316663 position of ions in cartesian coordinates (Angst): 11.08495449 6.40084383 29.04206246 9.69950697 8.80048051 29.04188931 8.31404566 6.40087676 29.04197589 6.92768818 8.80110749 29.03987075 12.47084293 3.99983835 29.04318941 11.08435918 1.59947569 29.04027080 9.69949084 3.99979543 29.04016360 2.76979110 1.59977200 29.04299737 15.24277990 8.80202386 29.04042100 13.85678469 6.40114071 29.04276321 12.47129582 8.80105295 29.04040822 5.54199792 6.40110220 29.04245525 8.31461171 1.59927550 29.04022867 6.92829791 3.99995251 29.04249854 5.54228741 1.59929634 29.04289830 4.15583137 4.00008261 29.04191371 12.47105601 7.19901499 2.27180869 11.08636020 4.80036439 2.27138104 9.69976762 7.19995114 2.27436269 2.77275662 4.79777706 2.27883211 11.08443417 9.60042680 2.27161056 4.15503678 2.40206021 2.27790796 8.31487013 9.60096603 2.27080493 1.38938319 2.40205809 2.27550794 8.31415331 4.80067077 2.27040808 6.92859742 7.20042622 2.27083834 5.53930564 4.79838897 2.27572845 4.15600942 7.19644639 2.27260647 9.70093907 2.39837629 2.27122387 13.85791267 9.60144975 2.27109168 6.92435347 2.40085675 2.27249811 11.08571145 0.00026942 2.27015300 5.53210365 3.19753939 4.53863461 4.15841783 5.58859354 4.54453457 2.78351297 3.20151894 4.55478078 12.47172871 5.59606978 4.52746425 6.93382623 0.79614553 4.52039173 11.09010130 7.99585164 4.52424350 4.15736181 0.79064462 4.52518451 13.86241512 7.99686844 4.51910268 9.70119235 5.59212585 4.52737361 8.32012405 3.18856157 4.51362775 6.93243416 5.59964414 4.52010992 11.09037593 3.19245096 4.52051637 8.31388190 7.99573450 4.52539979 1.38438040 0.79703607 4.51968750 5.54033921 7.99980094 4.51645920 9.70225470 0.79430655 4.53016554 6.95509744 3.98587022 6.77948273 5.55427534 1.56587800 6.81502952 4.15729828 3.98147560 6.88215889 8.32107454 1.58486100 6.83451323 5.55707311 6.40783346 6.81192033 15.24680605 8.79131594 6.82690266 13.84967777 6.40443518 6.82049457 12.47683417 8.78757988 6.82438236 2.76485460 1.56684650 6.81837345 12.45338638 3.99036086 6.82163429 11.08715358 1.58693273 6.82726523 9.70620696 3.98786725 6.82934567 9.70329642 8.78220504 6.82564120 8.32126306 6.39013658 6.83855819 6.93135495 8.78786121 6.82334083 11.08509640 6.39045784 6.82808567 7.24607851 3.38885270 9.58661753 7.24247787 4.90981557 9.22875139 5.18241506 4.14879611 9.38127538 3.79786475 4.92892647 9.32036090 6.76687160 4.22741724 9.75794947 4.21070892 4.06471353 9.12213253 8.49238925 4.47815908 11.75112115 6.45360503 5.72053402 12.46699345 7.07208342 4.49917723 12.00348636 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4762 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4219416E+04 (-0.2538436E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14403.140594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212336 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400163.31038932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03412998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00021392 eigenvalues EBANDS = 2458.16923397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.41619291 eV energy without entropy = 4219.41597899 energy(sigma->0) = 4219.41612160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324507E+04 (-0.3925994E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14403.140594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212336 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400163.31038932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03412998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00297156 eigenvalues EBANDS = -1866.33479931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.09102586 eV energy without entropy = -105.08805430 energy(sigma->0) = -105.09003534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3216102E+03 (-0.3010437E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14403.140594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212336 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400163.31038932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03412998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01317098 eigenvalues EBANDS = -2187.96119111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70127511 eV energy without entropy = -426.71444609 energy(sigma->0) = -426.70566544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8546677E+01 (-0.8433779E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14403.140594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212336 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400163.31038932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03412998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01552904 eigenvalues EBANDS = -2196.51022581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24795175 eV energy without entropy = -435.26348079 energy(sigma->0) = -435.25312810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2855425E+00 (-0.2849031E+00) number of electron 674.0000014 magnetization 69.8826387 augmentation part 188.3664813 magnetization 53.6023411 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14403.140594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10069E+02 rms(broyden)= 0.10068E+02 rms(prec ) = 0.10142E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212336 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400163.31038932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03412998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01536909 eigenvalues EBANDS = -2196.79560840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53349429 eV energy without entropy = -435.54886338 energy(sigma->0) = -435.53861732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.4704029E+02 (-0.1076860E+02) number of electron 674.0000015 magnetization 67.0305810 augmentation part 199.4889951 magnetization 51.1128159 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.854677 electrons x Angstroem Tr[quadrupol] -14388.415604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021370 eV added-field ion interaction 10.361878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72545E+01 rms(broyden)= 0.72539E+01 rms(prec ) = 0.77602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99269174 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399307.63865398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.16707311 PAW double counting = 52162.28352832 -50454.42075980 entropy T*S EENTRO = 0.01968613 eigenvalues EBANDS = -2930.91572236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.49319957 eV energy without entropy = -388.51288570 energy(sigma->0) = -388.49976161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.4134676E+03 (-0.4491955E+02) number of electron 674.0000013 magnetization 65.4603817 augmentation part 181.4771017 magnetization 45.3297905 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.535624 electrons x Angstroem Tr[quadrupol] -14398.245216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.249618 eV added-field ion interaction -332.734137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14884E+02 rms(broyden)= 0.14884E+02 rms(prec ) = 0.19981E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6169 1.0795 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1019.66842894 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400188.82241964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.35857854 PAW double counting = 56181.15289769 -54506.94695702 entropy T*S EENTRO = -0.00561097 eigenvalues EBANDS = -2078.38466765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -801.96079283 eV energy without entropy = -801.95518187 energy(sigma->0) = -801.95892251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.3032446E+03 (-0.1191561E+02) number of electron 674.0000015 magnetization 62.6625754 augmentation part 195.9067138 magnetization 50.3807352 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.519749 electrons x Angstroem Tr[quadrupol] -14405.782995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.185745 eV added-field ion interaction 113.246578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91686E+01 rms(broyden)= 0.91682E+01 rms(prec ) = 0.10376E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 1.4154 0.3360 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1466.71301632 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399887.16997801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.24589722 PAW double counting = 58182.68590213 -56533.43495050 entropy T*S EENTRO = -0.01916741 eigenvalues EBANDS = -2498.75582399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.71614697 eV energy without entropy = -498.69697956 energy(sigma->0) = -498.70975783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.8930364E+02 (-0.6790243E+01) number of electron 674.0000015 magnetization 60.3213025 augmentation part 200.8790422 magnetization 48.0922776 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.042928 electrons x Angstroem Tr[quadrupol] -14382.305875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.417012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54652E+01 rms(broyden)= 0.54651E+01 rms(prec ) = 0.71072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.6910 0.6238 0.3877 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23511806 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399253.25080287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78233874 PAW double counting = 60922.24824196 -59302.54570401 entropy T*S EENTRO = 0.00204925 eigenvalues EBANDS = -2903.90270620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41250778 eV energy without entropy = -409.41455703 energy(sigma->0) = -409.41319086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) : 0.8312203E+01 (-0.4464556E+01) number of electron 674.0000015 magnetization 58.6485294 augmentation part 199.8520597 magnetization 44.3616699 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.464477 electrons x Angstroem Tr[quadrupol] -14409.296184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.177686 eV added-field ion interaction -59.290970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47869E+01 rms(broyden)= 0.47864E+01 rms(prec ) = 0.68244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 1.8414 0.6748 0.3895 0.3895 0.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.18352797 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399880.88031087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61304961 PAW double counting = 61368.76946079 -59741.62953464 entropy T*S EENTRO = -0.00723601 eigenvalues EBANDS = -2217.16821937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10030523 eV energy without entropy = -401.09306922 energy(sigma->0) = -401.09789323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.1570659E+02 (-0.2407035E+01) number of electron 674.0000015 magnetization 56.8891939 augmentation part 199.4367595 magnetization 40.8381017 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.024942 electrons x Angstroem Tr[quadrupol] -14421.825599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030733 eV added-field ion interaction -39.948487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43247E+01 rms(broyden)= 0.43244E+01 rms(prec ) = 0.53954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.1303 0.7201 0.4111 0.4111 0.1285 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.67296462 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -400151.79634527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.60262191 PAW double counting = 61854.21872652 -60228.32488185 entropy T*S EENTRO = -0.01404174 eigenvalues EBANDS = -1951.77171979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39371831 eV energy without entropy = -385.37967657 energy(sigma->0) = -385.38903773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9980 total energy-change (2. order) : 0.1141487E+02 (-0.7690398E+00) number of electron 674.0000015 magnetization 55.8998390 augmentation part 200.4749561 magnetization 39.7944420 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.170635 electrons x Angstroem Tr[quadrupol] -14413.031928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction -7.159860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26978E+01 rms(broyden)= 0.26970E+01 rms(prec ) = 0.33647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.0814 0.6058 0.6058 0.3892 0.3892 0.1276 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49147201 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399942.46774334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49338835 PAW double counting = 62640.43381300 -61023.87366784 entropy T*S EENTRO = 0.00026744 eigenvalues EBANDS = -2171.07533118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.97884427 eV energy without entropy = -373.97911170 energy(sigma->0) = -373.97893341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) :-0.4891169E+00 (-0.3436608E+00) number of electron 674.0000015 magnetization 55.2461427 augmentation part 200.8166320 magnetization 39.3936302 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.175221 electrons x Angstroem Tr[quadrupol] -14407.548122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction 6.306698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22548E+01 rms(broyden)= 0.22547E+01 rms(prec ) = 0.28133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5931 2.0804 0.5020 0.5020 0.4847 0.4847 0.1279 0.3459 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95798389 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399812.99556705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17212066 PAW double counting = 62486.70234437 -60869.37403127 entropy T*S EENTRO = -0.00289521 eigenvalues EBANDS = -2313.94687380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46796112 eV energy without entropy = -374.46506591 energy(sigma->0) = -374.46699605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.6830035E+00 (-0.1276431E+00) number of electron 674.0000015 magnetization 53.8898865 augmentation part 200.8718300 magnetization 37.8068926 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.277126 electrons x Angstroem Tr[quadrupol] -14404.348032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 11.628197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14362E+01 rms(broyden)= 0.14362E+01 rms(prec ) = 0.16594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6219 2.1159 0.7668 0.7668 0.5537 0.4144 0.4144 0.1278 0.2401 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27813434 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399744.46622182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.52652186 PAW double counting = 62457.23142708 -60839.68748683 entropy T*S EENTRO = -0.01089420 eigenvalues EBANDS = -2385.67539538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.78495766 eV energy without entropy = -373.77406346 energy(sigma->0) = -373.78132626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.4107255E+01 (-0.1393344E+00) number of electron 674.0000015 magnetization 51.7951088 augmentation part 201.0247990 magnetization 35.8711031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.435226 electrons x Angstroem Tr[quadrupol] -14398.565056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005542 eV added-field ion interaction 16.963518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12263E+01 rms(broyden)= 0.12262E+01 rms(prec ) = 0.13452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 2.0902 0.9631 0.9631 0.5209 0.5209 0.3589 0.3589 0.1278 0.2434 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.61015999 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399633.40113529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09011013 PAW double counting = 62519.13300164 -60902.32523306 entropy T*S EENTRO = -0.00449810 eigenvalues EBANDS = -2502.01357548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.89221289 eV energy without entropy = -377.88771478 energy(sigma->0) = -377.89071352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.5537893E+01 (-0.1357167E+00) number of electron 674.0000015 magnetization 49.1254208 augmentation part 200.9960505 magnetization 33.7548666 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.677317 electrons x Angstroem Tr[quadrupol] -14395.803395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013421 eV added-field ion interaction 42.566210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13445E+01 rms(broyden)= 0.13444E+01 rms(prec ) = 0.16319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6508 1.7978 1.1590 1.1590 0.6955 0.6955 0.3892 0.3892 0.1278 0.3018 0.2498 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.20497296 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399575.70959158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.96734942 PAW double counting = 62493.30747554 -60875.31061647 entropy T*S EENTRO = -0.01989592 eigenvalues EBANDS = -2588.88875683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43010558 eV energy without entropy = -383.41020966 energy(sigma->0) = -383.42347361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.4684212E+01 (-0.1948971E+00) number of electron 674.0000015 magnetization 47.1984590 augmentation part 200.6106388 magnetization 32.3384274 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.844889 electrons x Angstroem Tr[quadrupol] -14395.160204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020883 eV added-field ion interaction 37.972367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97313E+00 rms(broyden)= 0.97310E+00 rms(prec ) = 0.10790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 1.7840 1.7840 0.8721 0.6890 0.6890 0.5580 0.3661 0.3661 0.1278 0.2519 0.2282 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.60366761 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399586.41050792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13855396 PAW double counting = 62367.98463677 -60746.84946457 entropy T*S EENTRO = 0.00177765 eigenvalues EBANDS = -2578.60193843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.11431764 eV energy without entropy = -388.11609529 energy(sigma->0) = -388.11491019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) :-0.2889024E+01 (-0.6703841E-01) number of electron 674.0000015 magnetization 44.8129393 augmentation part 200.4986147 magnetization 30.3898024 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.952329 electrons x Angstroem Tr[quadrupol] -14394.509675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026532 eV added-field ion interaction 34.276914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66828E+00 rms(broyden)= 0.66826E+00 rms(prec ) = 0.70356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 1.9152 1.9152 0.8293 0.8293 0.6670 0.6670 0.3905 0.3905 0.3630 0.1278 0.2420 0.2420 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.90256568 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399584.45429141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.02195518 PAW double counting = 62360.30997755 -60738.46639316 entropy T*S EENTRO = -0.00728471 eigenvalues EBANDS = -2578.32882836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.00334195 eV energy without entropy = -390.99605724 energy(sigma->0) = -391.00091371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.3338292E+01 (-0.6098582E-01) number of electron 674.0000015 magnetization 42.1940024 augmentation part 200.5460201 magnetization 28.5242119 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.024318 electrons x Angstroem Tr[quadrupol] -14392.835758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030695 eV added-field ion interaction 30.755640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73435E+00 rms(broyden)= 0.73433E+00 rms(prec ) = 0.82962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.0856 2.0856 0.8587 0.8587 0.7338 0.7338 0.5604 0.3862 0.3862 0.1278 0.3257 0.2450 0.2363 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.37712875 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399555.98625397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65913829 PAW double counting = 62409.99801939 -60788.82050706 entropy T*S EENTRO = -0.01050169 eigenvalues EBANDS = -2603.57761510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.34163411 eV energy without entropy = -394.33113242 energy(sigma->0) = -394.33813355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.2385215E+01 (-0.6249792E-01) number of electron 674.0000015 magnetization 38.6517105 augmentation part 200.5203390 magnetization 25.8557692 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.073070 electrons x Angstroem Tr[quadrupol] -14393.093404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033687 eV added-field ion interaction 51.429258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73283E+00 rms(broyden)= 0.73282E+00 rms(prec ) = 0.84763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 2.2958 2.2958 1.0729 1.0729 0.6778 0.6778 0.6328 0.3779 0.3779 0.4073 0.1278 0.3089 0.2399 0.2350 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.04775522 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399548.99600792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.98882087 PAW double counting = 62404.00996417 -60783.06402867 entropy T*S EENTRO = -0.01172591 eigenvalues EBANDS = -2631.72058451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.72684945 eV energy without entropy = -396.71512354 energy(sigma->0) = -396.72294081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.3376402E+01 (-0.1051336E+00) number of electron 674.0000015 magnetization 34.8334319 augmentation part 200.4190518 magnetization 23.3566685 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.025323 electrons x Angstroem Tr[quadrupol] -14393.856756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030756 eV added-field ion interaction 52.200064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69194E+00 rms(broyden)= 0.69192E+00 rms(prec ) = 0.78633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 2.7200 2.4418 1.2057 1.2057 0.6613 0.6613 0.5902 0.5902 0.3802 0.3802 0.1278 0.3421 0.1915 0.2401 0.2401 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.82149202 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399563.76188988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.58611788 PAW double counting = 62340.50087165 -60719.12729933 entropy T*S EENTRO = -0.01115445 eigenvalues EBANDS = -2619.13034671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.10325153 eV energy without entropy = -400.09209708 energy(sigma->0) = -400.09953338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12242 total energy-change (2. order) :-0.3308452E+01 (-0.1109430E+00) number of electron 674.0000015 magnetization 29.0352897 augmentation part 200.2681782 magnetization 18.9832236 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.923378 electrons x Angstroem Tr[quadrupol] -14394.608251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024944 eV added-field ion interaction 44.254924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60423E+00 rms(broyden)= 0.60422E+00 rms(prec ) = 0.68492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 4.1801 2.2745 1.2917 1.2917 0.6648 0.6648 0.6911 0.6911 0.3830 0.3830 0.3974 0.1278 0.2942 0.2457 0.2343 0.1913 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.88216383 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399583.43709026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.22157037 PAW double counting = 62254.49014280 -60632.44621427 entropy T*S EENTRO = -0.01697870 eigenvalues EBANDS = -2593.12425487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.41170382 eV energy without entropy = -403.39472512 energy(sigma->0) = -403.40604425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12943 total energy-change (2. order) :-0.4563785E+01 (-0.1922328E+00) number of electron 674.0000015 magnetization 25.3846752 augmentation part 200.0953905 magnetization 17.4858510 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.723582 electrons x Angstroem Tr[quadrupol] -14395.791910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015317 eV added-field ion interaction 32.520380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66389E+00 rms(broyden)= 0.66388E+00 rms(prec ) = 0.80910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8571 4.9271 2.2942 1.3334 1.3334 0.6716 0.6716 0.6868 0.6868 0.4635 0.3823 0.3823 0.1278 0.3049 0.3049 0.2367 0.2367 0.1911 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.15724712 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399608.52799822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92629851 PAW double counting = 62144.18179888 -60521.52152795 entropy T*S EENTRO = -0.02464305 eigenvalues EBANDS = -2558.18562124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97548867 eV energy without entropy = -407.95084562 energy(sigma->0) = -407.96727432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.1874105E+01 (-0.7294022E-01) number of electron 674.0000015 magnetization 24.1372179 augmentation part 199.9922174 magnetization 17.9398047 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.624675 electrons x Angstroem Tr[quadrupol] -14398.452715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011416 eV added-field ion interaction 52.304460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65873E+00 rms(broyden)= 0.65873E+00 rms(prec ) = 0.79856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 4.9357 2.2967 1.3350 1.3350 0.6718 0.6718 0.6853 0.6853 0.4638 0.3823 0.3823 0.1278 0.3051 0.3051 0.2366 0.2366 0.1912 0.1925 0.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.94522849 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399633.93791883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52290864 PAW double counting = 62077.73532947 -60454.87847719 entropy T*S EENTRO = -0.02124938 eigenvalues EBANDS = -2553.23437215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84959367 eV energy without entropy = -409.82834429 energy(sigma->0) = -409.84251054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.5545746E+00 (-0.1019442E-01) number of electron 674.0000015 magnetization 24.9734358 augmentation part 199.9600956 magnetization 19.3807595 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.590059 electrons x Angstroem Tr[quadrupol] -14399.704581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010186 eV added-field ion interaction 59.969182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61718E+00 rms(broyden)= 0.61718E+00 rms(prec ) = 0.73523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 4.9042 2.2658 1.3185 1.3185 0.7566 0.6782 0.6782 0.7096 0.7096 0.5355 0.3816 0.3816 0.1278 0.3332 0.3332 0.2388 0.2388 0.2307 0.1916 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.61117999 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399646.39765382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03652967 PAW double counting = 62050.28578561 -60427.37133147 entropy T*S EENTRO = -0.02124802 eigenvalues EBANDS = -2548.56638751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40416827 eV energy without entropy = -410.38292025 energy(sigma->0) = -410.39708560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.2547809E+00 (-0.2583485E-02) number of electron 674.0000015 magnetization 26.2406673 augmentation part 199.9731500 magnetization 20.2068442 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.658907 electrons x Angstroem Tr[quadrupol] -14399.632785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012701 eV added-field ion interaction 72.864133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59130E+00 rms(broyden)= 0.59130E+00 rms(prec ) = 0.69363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8330 4.8588 2.2528 1.4821 1.3080 1.3080 0.6829 0.6829 0.7293 0.7293 0.5568 0.3816 0.3816 0.3456 0.3456 0.1278 0.2335 0.2335 0.2350 0.2350 0.1916 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.50361553 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399639.59857885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21921272 PAW double counting = 62068.61106757 -60445.71836190 entropy T*S EENTRO = -0.02405491 eigenvalues EBANDS = -2568.16124480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14938735 eV energy without entropy = -410.12533244 energy(sigma->0) = -410.14136905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) : 0.3546683E+00 (-0.4669593E-02) number of electron 674.0000015 magnetization 28.9768255 augmentation part 199.9896496 magnetization 22.2431034 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.738302 electrons x Angstroem Tr[quadrupol] -14399.464941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015947 eV added-field ion interaction 86.049510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55672E+00 rms(broyden)= 0.55672E+00 rms(prec ) = 0.64554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 4.8474 3.1379 2.2503 1.3043 1.3043 0.7898 0.7898 0.6889 0.6889 0.5617 0.5617 0.3818 0.3818 0.3798 0.1278 0.2974 0.2639 0.2373 0.2373 0.1919 0.1907 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.68574742 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399629.95931357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51315884 PAW double counting = 62090.85061678 -60467.96055660 entropy T*S EENTRO = -0.02511825 eigenvalues EBANDS = -2590.91821091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79471902 eV energy without entropy = -409.76960077 energy(sigma->0) = -409.78634627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) : 0.3174214E+00 (-0.1072370E-01) number of electron 674.0000015 magnetization 33.2815675 augmentation part 200.0114550 magnetization 25.1547625 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.767454 electrons x Angstroem Tr[quadrupol] -14396.836636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017231 eV added-field ion interaction 61.969655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63601E+00 rms(broyden)= 0.63600E+00 rms(prec ) = 0.77508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 5.8933 5.1061 2.3045 1.3513 1.3513 0.8959 0.8959 0.6754 0.6754 0.6384 0.6384 0.3819 0.3819 0.4519 0.1278 0.3239 0.3239 0.2442 0.2442 0.2357 0.1916 0.1887 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.60460790 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399609.30378303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00937023 PAW double counting = 62116.08379855 -60493.17349141 entropy T*S EENTRO = -0.01998164 eigenvalues EBANDS = -2587.69677546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47729758 eV energy without entropy = -409.45731594 energy(sigma->0) = -409.47063704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12768 total energy-change (2. order) : 0.6509503E+00 (-0.1459249E-01) number of electron 674.0000015 magnetization 29.4448762 augmentation part 200.0149354 magnetization 19.6482673 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.852761 electrons x Angstroem Tr[quadrupol] -14394.592701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021274 eV added-field ion interaction 53.592026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68601E+00 rms(broyden)= 0.68600E+00 rms(prec ) = 0.82170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 5.4051 3.8170 2.2738 1.3611 1.3611 0.8924 0.8924 0.6783 0.6783 0.5174 0.6402 0.6402 0.3819 0.3819 0.4382 0.1278 0.3221 0.3221 0.2444 0.2444 0.2361 0.1916 0.1888 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.22293507 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399587.29674430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.03809933 PAW double counting = 62140.21883078 -60517.28848952 entropy T*S EENTRO = -0.01044471 eigenvalues EBANDS = -2601.72949120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82634725 eV energy without entropy = -408.81590254 energy(sigma->0) = -408.82286568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11951 total energy-change (2. order) :-0.9707610E+00 (-0.1164947E-01) number of electron 674.0000015 magnetization 18.5774166 augmentation part 199.9993061 magnetization 10.1552744 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.699188 electrons x Angstroem Tr[quadrupol] -14395.819410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014302 eV added-field ion interaction 37.682343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72024E+00 rms(broyden)= 0.72024E+00 rms(prec ) = 0.89233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0581 8.3264 2.4063 2.4063 2.2643 1.4683 1.4683 0.9409 0.9409 0.6753 0.6753 0.6927 0.5881 0.4913 0.3817 0.3817 0.1278 0.3339 0.3240 0.2796 0.2453 0.2420 0.2373 0.1916 0.1888 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.32022535 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399609.49563989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01142815 PAW double counting = 62102.65412457 -60479.71014413 entropy T*S EENTRO = -0.02011488 eigenvalues EBANDS = -2563.57594471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79710824 eV energy without entropy = -409.77699337 energy(sigma->0) = -409.79040329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15905 total energy-change (2. order) :-0.2281961E+01 (-0.1395306E+00) number of electron 674.0000015 magnetization 10.2502035 augmentation part 199.8774082 magnetization 6.6039640 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.207522 electrons x Angstroem Tr[quadrupol] -14401.098893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001260 eV added-field ion interaction 6.230936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78199E+00 rms(broyden)= 0.78196E+00 rms(prec ) = 0.91510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 11.0055 2.7757 2.7757 2.2821 1.4843 1.4843 0.9443 0.9443 0.6745 0.6745 0.6328 0.6328 0.5271 0.3816 0.3816 0.1278 0.3409 0.3409 0.3090 0.2478 0.2409 0.2374 0.1915 0.1884 0.2002 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88185965 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399697.64312562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92675577 PAW double counting = 61969.34164448 -60346.29655861 entropy T*S EENTRO = -0.00611797 eigenvalues EBANDS = -2444.30248409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07906911 eV energy without entropy = -412.07295113 energy(sigma->0) = -412.07702978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15095 total energy-change (2. order) :-0.1616721E+01 (-0.4792548E-01) number of electron 674.0000015 magnetization 3.1156740 augmentation part 199.8056172 magnetization 1.5240768 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.076927 electrons x Angstroem Tr[quadrupol] -14405.918710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction -1.850722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47223E+00 rms(broyden)= 0.47221E+00 rms(prec ) = 0.50116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 13.3144 2.8473 2.8473 2.2449 1.4848 1.4848 0.9039 0.9039 0.6741 0.6741 0.6788 0.6788 0.5148 0.3819 0.3819 0.3676 0.3676 0.1278 0.3029 0.2837 0.2431 0.2431 0.2360 0.1916 0.1886 0.1754 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80128927 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399769.06239464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32051480 PAW double counting = 61881.52100812 -60258.20569065 entropy T*S EENTRO = 0.01674318 eigenvalues EBANDS = -2365.10621776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69579040 eV energy without entropy = -413.71253358 energy(sigma->0) = -413.70137146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13987 total energy-change (2. order) :-0.1545393E+01 (-0.2738370E-01) number of electron 674.0000015 magnetization 3.6375862 augmentation part 199.8032496 magnetization 3.2488753 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.290151 electrons x Angstroem Tr[quadrupol] -14409.724863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -17.368925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40721E+00 rms(broyden)= 0.40720E+00 rms(prec ) = 0.43095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 13.5188 2.7542 2.7542 2.1688 1.5211 1.5211 0.8436 0.8436 0.6730 0.6730 0.7078 0.7078 0.5178 0.4207 0.4207 0.3808 0.3808 0.1278 0.3544 0.3138 0.2945 0.2467 0.2411 0.2375 0.1917 0.1889 0.1758 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28079557 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399821.22820953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87659873 PAW double counting = 61845.31994423 -60222.01507655 entropy T*S EENTRO = 0.00636861 eigenvalues EBANDS = -2297.50056172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24118337 eV energy without entropy = -415.24755198 energy(sigma->0) = -415.24330624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.2169429E-01 (-0.2011407E-02) number of electron 674.0000015 magnetization 6.0728252 augmentation part 199.8245630 magnetization 5.6460182 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.320031 electrons x Angstroem Tr[quadrupol] -14409.640926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002996 eV added-field ion interaction -13.428512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31771E+00 rms(broyden)= 0.31771E+00 rms(prec ) = 0.33000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 14.3374 2.8825 2.8825 2.0328 1.6480 1.6480 1.0032 1.0032 0.8307 0.8307 0.6765 0.6765 0.6007 0.5601 0.5601 0.3816 0.3816 0.3685 0.1278 0.3319 0.3127 0.2639 0.2442 0.2442 0.2365 0.1916 0.1888 0.1747 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.22067595 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399814.05376398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79031223 PAW double counting = 61883.10147053 -60260.21745330 entropy T*S EENTRO = 0.00587407 eigenvalues EBANDS = -2308.12895045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26287766 eV energy without entropy = -415.26875173 energy(sigma->0) = -415.26483568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12257 total energy-change (2. order) :-0.4885118E+00 (-0.8437292E-02) number of electron 674.0000015 magnetization 4.2878981 augmentation part 199.8921083 magnetization 3.3959580 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.259378 electrons x Angstroem Tr[quadrupol] -14408.904284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction -17.848463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29746E+00 rms(broyden)= 0.29745E+00 rms(prec ) = 0.32633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 16.4026 2.9078 2.9078 1.8533 1.8533 1.7814 1.0847 1.0847 0.8846 0.8846 0.6746 0.6746 0.5917 0.5917 0.5089 0.3818 0.3818 0.4356 0.1278 0.3381 0.3177 0.2962 0.2466 0.2408 0.2408 0.2352 0.1916 0.1888 0.1746 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.80175293 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399795.59799247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15170973 PAW double counting = 61949.07153128 -60327.01920176 entropy T*S EENTRO = 0.00525401 eigenvalues EBANDS = -2321.18340048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75138946 eV energy without entropy = -415.75664348 energy(sigma->0) = -415.75314080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.3215684E+00 (-0.6270983E-02) number of electron 674.0000015 magnetization 2.1901300 augmentation part 199.9402733 magnetization 1.6600921 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.388333 electrons x Angstroem Tr[quadrupol] -14410.487787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004412 eV added-field ion interaction -17.453072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26840E+00 rms(broyden)= 0.26840E+00 rms(prec ) = 0.31817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 18.2610 2.8065 2.8065 2.0465 2.0465 1.5737 1.1449 1.1449 0.9278 0.9278 0.6742 0.6742 0.6259 0.6259 0.4862 0.4862 0.3817 0.3817 0.3515 0.3515 0.1278 0.3109 0.2786 0.2437 0.2437 0.2370 0.2261 0.1916 0.1888 0.1746 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.19470053 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399802.82627753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64515796 PAW double counting = 61960.87845605 -60339.41723985 entropy T*S EENTRO = 0.00581201 eigenvalues EBANDS = -2313.57252433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07295788 eV energy without entropy = -416.07876989 energy(sigma->0) = -416.07489521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.1899551E+00 (-0.3015969E-02) number of electron 674.0000015 magnetization 1.0241729 augmentation part 199.9755886 magnetization 0.9036079 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.428263 electrons x Angstroem Tr[quadrupol] -14411.050197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005366 eV added-field ion interaction -28.192079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26753E+00 rms(broyden)= 0.26753E+00 rms(prec ) = 0.33539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 20.0319 2.7009 2.7009 2.2319 2.2319 1.4310 1.2538 1.2538 0.9813 0.9813 0.6750 0.6750 0.6751 0.6751 0.5260 0.3816 0.3816 0.4439 0.4439 0.3654 0.1278 0.3138 0.2992 0.2364 0.2521 0.2435 0.2435 0.1916 0.1888 0.1697 0.1743 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.45473911 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399806.49122129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33995368 PAW double counting = 61954.15384972 -60332.92968767 entropy T*S EENTRO = 0.00376381 eigenvalues EBANDS = -2298.81326760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26291296 eV energy without entropy = -416.26667676 energy(sigma->0) = -416.26416756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.1057359E+00 (-0.1915848E-02) number of electron 674.0000015 magnetization 1.3485815 augmentation part 200.0194623 magnetization 1.4389891 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.455784 electrons x Angstroem Tr[quadrupol] -14411.315117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006077 eV added-field ion interaction -20.484588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20656E+00 rms(broyden)= 0.20655E+00 rms(prec ) = 0.25121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 20.5230 2.7202 2.7202 2.2428 2.2428 1.4313 1.3680 1.3680 0.9673 0.9673 0.6756 0.6756 0.6909 0.6909 0.5761 0.4801 0.4801 0.3816 0.3816 0.3869 0.1278 0.3380 0.3111 0.2936 0.2466 0.2401 0.2401 0.2367 0.1916 0.1888 0.1746 0.1717 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.16151849 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399794.49098525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06517725 PAW double counting = 61958.93069728 -60337.97258928 entropy T*S EENTRO = 0.00305852 eigenvalues EBANDS = -2318.08448312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36864882 eV energy without entropy = -416.37170734 energy(sigma->0) = -416.36966832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.2508740E+00 (-0.1215051E-02) number of electron 674.0000015 magnetization 1.6153658 augmentation part 200.0483279 magnetization 1.6346297 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.395679 electrons x Angstroem Tr[quadrupol] -14410.594621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004580 eV added-field ion interaction -14.241564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17081E+00 rms(broyden)= 0.17081E+00 rms(prec ) = 0.21126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 20.8787 2.6985 2.6985 2.2360 2.2360 1.5195 1.4422 1.4422 0.9439 0.9439 0.6765 0.6765 0.7589 0.7589 0.5711 0.5711 0.5517 0.3817 0.3817 0.4289 0.1278 0.3368 0.3368 0.3057 0.2778 0.2453 0.2416 0.2388 0.2350 0.1916 0.1888 0.1746 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.40603973 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399772.09807847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71227527 PAW double counting = 61969.50927960 -60348.66886768 entropy T*S EENTRO = 0.00307591 eigenvalues EBANDS = -2346.50220443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61952279 eV energy without entropy = -416.62259869 energy(sigma->0) = -416.62054809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.1123640E+00 (-0.8871482E-03) number of electron 674.0000015 magnetization 1.5555151 augmentation part 200.0709689 magnetization 1.5110498 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.345843 electrons x Angstroem Tr[quadrupol] -14409.477674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003499 eV added-field ion interaction -19.670909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14293E+00 rms(broyden)= 0.14293E+00 rms(prec ) = 0.17703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 21.2217 2.6577 2.6577 2.3846 2.3846 1.7040 1.3546 1.3546 0.9726 0.9726 0.8959 0.8959 0.6751 0.6751 0.6175 0.6175 0.4718 0.4718 0.3817 0.3817 0.4118 0.3744 0.1278 0.3036 0.3036 0.2572 0.2480 0.2403 0.2384 0.2336 0.1916 0.1888 0.1746 0.1707 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.97777553 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399749.30370760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52384131 PAW double counting = 61974.67823847 -60353.85120470 entropy T*S EENTRO = 0.00276631 eigenvalues EBANDS = -2363.77855334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73188674 eV energy without entropy = -416.73465305 energy(sigma->0) = -416.73280884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.1115670E+00 (-0.1058196E-02) number of electron 674.0000015 magnetization 1.5609587 augmentation part 200.0982565 magnetization 1.4969830 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.270898 electrons x Angstroem Tr[quadrupol] -14408.349169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002147 eV added-field ion interaction -17.832958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11451E+00 rms(broyden)= 0.11451E+00 rms(prec ) = 0.14098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 21.4471 2.6423 2.6423 2.6104 2.6104 1.9857 1.2266 1.2266 1.1692 1.1692 0.8982 0.8982 0.6749 0.6749 0.6580 0.6580 0.5030 0.4912 0.4912 0.3816 0.3816 0.3687 0.1278 0.3176 0.3176 0.2909 0.2534 0.2438 0.2438 0.2374 0.2336 0.1916 0.1888 0.1746 0.1706 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.81707892 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399720.81467195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31089404 PAW double counting = 61976.46534829 -60355.65001273 entropy T*S EENTRO = 0.00252642 eigenvalues EBANDS = -2393.99357402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84345374 eV energy without entropy = -416.84598017 energy(sigma->0) = -416.84429588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.1284371E+00 (-0.1140146E-02) number of electron 674.0000015 magnetization 1.7170022 augmentation part 200.1254421 magnetization 1.6083659 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.186574 electrons x Angstroem Tr[quadrupol] -14407.082125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001018 eV added-field ion interaction -12.282003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83583E-01 rms(broyden)= 0.83581E-01 rms(prec ) = 0.97609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 21.5180 2.6369 2.6369 2.7558 2.7558 2.2604 1.2849 1.2849 1.2028 1.2028 0.9097 0.9097 0.6753 0.6753 0.6895 0.6895 0.5434 0.5090 0.5090 0.3816 0.3816 0.3709 0.1278 0.3461 0.3092 0.3004 0.2716 0.2467 0.2411 0.2385 0.2339 0.2273 0.1916 0.1888 0.1746 0.1706 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.36916261 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399687.33081375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06961878 PAW double counting = 61979.09174349 -60358.28689095 entropy T*S EENTRO = 0.00226887 eigenvalues EBANDS = -2432.90593714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97189080 eV energy without entropy = -416.97415968 energy(sigma->0) = -416.97264709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.1357824E+00 (-0.7774499E-03) number of electron 674.0000015 magnetization 1.8756097 augmentation part 200.1452311 magnetization 1.6950398 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.104052 electrons x Angstroem Tr[quadrupol] -14405.937707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -5.297355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72319E-01 rms(broyden)= 0.72317E-01 rms(prec ) = 0.80340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 21.5360 2.8569 2.8569 2.6296 2.6296 2.5170 1.3764 1.3764 1.1744 1.1744 0.9185 0.9185 0.6754 0.6754 0.7062 0.7062 0.5551 0.5245 0.5245 0.3817 0.3817 0.3737 0.3737 0.1278 0.3196 0.3196 0.2921 0.2493 0.2465 0.2438 0.2370 0.2333 0.1916 0.1888 0.1746 0.1706 0.1669 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.35451237 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399657.85905933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84774854 PAW double counting = 61983.69752909 -60362.90313941 entropy T*S EENTRO = 0.00234409 eigenvalues EBANDS = -2469.26656584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10767321 eV energy without entropy = -417.11001730 energy(sigma->0) = -417.10845457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.7910672E-01 (-0.6277285E-03) number of electron 674.0000015 magnetization 1.6665912 augmentation part 200.1606490 magnetization 1.4123042 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.022301 electrons x Angstroem Tr[quadrupol] -14404.682514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.068839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58600E-01 rms(broyden)= 0.58597E-01 rms(prec ) = 0.61273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 21.6291 3.0618 3.0618 2.7534 2.6282 2.6282 1.4724 1.4724 1.1793 1.1793 0.9245 0.9245 0.6753 0.6753 0.7396 0.7396 0.6319 0.6319 0.4900 0.4900 0.3817 0.3817 0.3965 0.3550 0.1278 0.3076 0.3076 0.2833 0.2466 0.2466 0.2424 0.2374 0.2331 0.1916 0.1888 0.1746 0.1707 0.1668 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58333067 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399628.94211059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69543117 PAW double counting = 61989.56767843 -60368.77370664 entropy T*S EENTRO = 0.00239171 eigenvalues EBANDS = -2502.33875197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18677993 eV energy without entropy = -417.18917164 energy(sigma->0) = -417.18757717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11823 total energy-change (2. order) :-0.5245817E-01 (-0.8426215E-03) number of electron 674.0000015 magnetization 0.9087436 augmentation part 200.1771521 magnetization 0.6409741 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.079226 electrons x Angstroem Tr[quadrupol] -14402.979838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 2.378789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51611E-01 rms(broyden)= 0.51608E-01 rms(prec ) = 0.52799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 22.0222 4.5910 2.6550 2.6550 2.6077 2.6077 1.8932 1.4208 1.2365 1.2365 0.9114 0.9114 0.9239 0.6753 0.6753 0.7440 0.7005 0.7005 0.5028 0.5028 0.3817 0.3817 0.4462 0.1278 0.3556 0.3526 0.3058 0.3058 0.2771 0.2469 0.2431 0.2431 0.2371 0.2328 0.1916 0.1888 0.1746 0.1707 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03078884 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399591.90286843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55689023 PAW double counting = 61999.86500588 -60379.09444839 entropy T*S EENTRO = 0.00221092 eigenvalues EBANDS = -2542.71577444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23923810 eV energy without entropy = -417.24144902 energy(sigma->0) = -417.23997507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.9617855E-03 (-0.9620549E-03) number of electron 674.0000015 magnetization 0.3289800 augmentation part 200.1973124 magnetization 0.1696969 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.160023 electrons x Angstroem Tr[quadrupol] -14401.284777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 4.327306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48863E-01 rms(broyden)= 0.48860E-01 rms(prec ) = 0.55347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 22.3672 5.3230 2.6653 2.6653 2.6304 2.3960 2.3960 1.4597 1.2679 1.2679 0.9067 0.9067 0.9022 0.9022 0.6753 0.6753 0.7049 0.7049 0.5521 0.4952 0.4952 0.3817 0.3817 0.3715 0.3715 0.1278 0.3260 0.3151 0.2963 0.2725 0.2465 0.2433 0.2433 0.2370 0.2328 0.1916 0.1888 0.1746 0.1707 0.1668 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97874124 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399553.94566915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46463580 PAW double counting = 62012.29359490 -60391.60585345 entropy T*S EENTRO = 0.00189041 eigenvalues EBANDS = -2582.44649692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24019988 eV energy without entropy = -417.24209029 energy(sigma->0) = -417.24083002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.6264294E-01 (-0.3085815E-03) number of electron 674.0000015 magnetization 0.2593272 augmentation part 200.2017966 magnetization 0.2254506 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.166785 electrons x Angstroem Tr[quadrupol] -14400.985343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000814 eV added-field ion interaction 4.510166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35047E-01 rms(broyden)= 0.35045E-01 rms(prec ) = 0.36197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 22.2907 5.8983 2.6595 2.6595 2.6881 2.4068 2.4068 1.4380 1.2999 1.2999 0.9075 0.9075 0.9582 0.9582 0.6753 0.6753 0.7028 0.7028 0.5527 0.5527 0.5083 0.5083 0.3817 0.3817 0.3845 0.3559 0.1278 0.3180 0.3101 0.2994 0.2716 0.2458 0.2432 0.2432 0.2372 0.2328 0.1916 0.1888 0.1746 0.1707 0.1668 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.16153565 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399546.94499782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39008239 PAW double counting = 62015.61653052 -60394.97521412 entropy T*S EENTRO = 0.00171210 eigenvalues EBANDS = -2589.57144884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30284282 eV energy without entropy = -417.30455493 energy(sigma->0) = -417.30341352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.8560259E-01 (-0.2903254E-03) number of electron 674.0000015 magnetization 0.3482283 augmentation part 200.2004764 magnetization 0.3373147 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.176203 electrons x Angstroem Tr[quadrupol] -14400.645997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction 4.764865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27394E-01 rms(broyden)= 0.27393E-01 rms(prec ) = 0.29906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 22.2130 7.0966 2.6544 2.6544 2.5705 2.5440 2.5440 1.4166 1.4166 1.2787 1.2787 0.9124 0.9124 0.9584 0.9584 0.6753 0.6753 0.6752 0.6752 0.5891 0.5022 0.5022 0.3817 0.3817 0.3983 0.1278 0.3521 0.3480 0.3060 0.3060 0.2859 0.2669 0.2463 0.2431 0.2431 0.2371 0.2327 0.1916 0.1888 0.1746 0.1707 0.1668 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41614081 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399540.81176305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30728661 PAW double counting = 62019.74140533 -60399.12851750 entropy T*S EENTRO = 0.00187428 eigenvalues EBANDS = -2595.93382919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38844542 eV energy without entropy = -417.39031970 energy(sigma->0) = -417.38907018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12098 total energy-change (2. order) :-0.9589216E-01 (-0.6868174E-03) number of electron 674.0000015 magnetization 0.2652205 augmentation part 200.1983456 magnetization 0.2364979 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.197810 electrons x Angstroem Tr[quadrupol] -14399.982656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001145 eV added-field ion interaction 5.939347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25260E-01 rms(broyden)= 0.25259E-01 rms(prec ) = 0.27193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 22.3784 8.1523 2.6546 2.6546 2.7818 2.7818 2.2480 1.6860 1.6860 1.2525 1.2525 0.9100 0.9100 0.9620 0.9620 0.6753 0.6753 0.6870 0.6870 0.5239 0.5239 0.5056 0.5056 0.3817 0.3817 0.3782 0.3617 0.1278 0.3263 0.3084 0.3019 0.2767 0.2569 0.2449 0.2449 0.2418 0.2374 0.2327 0.1916 0.1888 0.1746 0.1707 0.1668 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59038642 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399528.55683220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21293191 PAW double counting = 62024.37388052 -60403.77545398 entropy T*S EENTRO = 0.00170042 eigenvalues EBANDS = -2609.34990794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48433757 eV energy without entropy = -417.48603799 energy(sigma->0) = -417.48490438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.4454800E-01 (-0.2204970E-03) number of electron 674.0000015 magnetization 0.0226705 augmentation part 200.1965998 magnetization 0.0069716 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.196644 electrons x Angstroem Tr[quadrupol] -14399.740594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001131 eV added-field ion interaction 5.904341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22808E-01 rms(broyden)= 0.22808E-01 rms(prec ) = 0.24095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 22.6485 7.6806 2.4982 2.4982 2.7075 2.0192 1.8178 1.8178 1.1311 1.1311 0.8906 0.8906 0.7485 0.7485 0.6406 0.6406 0.5522 0.5522 0.4957 0.4957 0.4069 0.1347 0.3704 0.3704 0.3152 0.3152 0.3179 0.1666 0.1676 0.1741 0.1709 0.1888 0.1951 0.2959 0.2738 0.2331 0.2367 0.2449 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55539353 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399524.46841539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16876956 PAW double counting = 62022.86851755 -60402.26113095 entropy T*S EENTRO = 0.00164544 eigenvalues EBANDS = -2613.41262260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52888558 eV energy without entropy = -417.53053101 energy(sigma->0) = -417.52943405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.4285621E-02 (-0.1168133E-03) number of electron 674.0000015 magnetization 0.0330520 augmentation part 200.1857356 magnetization 0.0624551 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.163749 electrons x Angstroem Tr[quadrupol] -14400.118036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 5.405213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10693E-01 rms(broyden)= 0.10691E-01 rms(prec ) = 0.11559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 22.4251 8.7899 2.5220 2.5220 2.7873 2.2248 2.2248 1.3993 1.3993 1.1487 0.8718 0.8718 0.8582 0.7425 0.7425 0.5322 0.5322 0.5449 0.5449 0.5682 0.5682 0.1350 0.3842 0.3842 0.3529 0.1666 0.1676 0.1709 0.1741 0.1888 0.1951 0.3145 0.3145 0.3109 0.2957 0.2730 0.2330 0.2367 0.2448 0.2459 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05661224 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399533.94272724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19346442 PAW double counting = 62011.91066519 -60391.21197738 entropy T*S EENTRO = 0.00178638 eigenvalues EBANDS = -2603.55995210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53317120 eV energy without entropy = -417.53495757 energy(sigma->0) = -417.53376666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.3659220E-01 (-0.8914047E-04) number of electron 674.0000015 magnetization -0.0066755 augmentation part 200.1791574 magnetization 0.0066440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.157977 electrons x Angstroem Tr[quadrupol] -14400.021685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction 5.686018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12977E-01 rms(broyden)= 0.12976E-01 rms(prec ) = 0.16796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 22.4720 9.3937 2.5119 2.5119 2.8213 2.3578 2.3578 1.5042 1.5042 1.0430 1.0430 0.8881 0.8881 0.7866 0.7866 0.6137 0.6137 0.5525 0.5525 0.4932 0.4932 0.4302 0.1389 0.3865 0.3636 0.3538 0.1666 0.1681 0.1711 0.1740 0.1888 0.1951 0.3063 0.3063 0.2940 0.2940 0.2720 0.2337 0.2368 0.2451 0.2451 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.33747178 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399533.07719200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16500044 PAW double counting = 62010.97534789 -60390.24849978 entropy T*S EENTRO = 0.00167135 eigenvalues EBANDS = -2604.74252038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56976340 eV energy without entropy = -417.57143475 energy(sigma->0) = -417.57032052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.3530580E-01 (-0.4886319E-04) number of electron 674.0000015 magnetization -0.0871565 augmentation part 200.1759769 magnetization -0.0733493 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.146993 electrons x Angstroem Tr[quadrupol] -14400.010294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction 5.290677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15620E-01 rms(broyden)= 0.15619E-01 rms(prec ) = 0.21804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 22.6160 9.6959 2.4747 2.4747 2.8350 2.4248 2.4248 1.6335 1.6335 1.0920 1.0920 0.9061 0.9061 0.8110 0.8110 0.6308 0.6308 0.5536 0.5536 0.5122 0.5122 0.4957 0.1390 0.3902 0.3650 0.3650 0.1666 0.1681 0.1711 0.1740 0.1888 0.1951 0.3174 0.3055 0.3055 0.2945 0.2847 0.2718 0.2337 0.2369 0.2445 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94222867 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399533.73066572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13471209 PAW double counting = 62009.89396792 -60389.15667871 entropy T*S EENTRO = 0.00172084 eigenvalues EBANDS = -2603.70931159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60506920 eV energy without entropy = -417.60679004 energy(sigma->0) = -417.60564281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.2892682E-01 (-0.2226639E-04) number of electron 674.0000015 magnetization -0.1144337 augmentation part 200.1773403 magnetization -0.0860345 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.138429 electrons x Angstroem Tr[quadrupol] -14400.070224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction 5.395450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13446E-01 rms(broyden)= 0.13446E-01 rms(prec ) = 0.17636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 22.6441 10.1397 2.4851 2.4851 2.9073 2.5571 2.5571 1.7529 1.7529 1.1399 1.1399 0.8835 0.8835 0.8027 0.8027 0.7038 0.7038 0.5545 0.5545 0.4923 0.4923 0.5497 0.5375 0.1357 0.3930 0.3640 0.3640 0.1674 0.1666 0.1712 0.1743 0.1888 0.1956 0.3013 0.3013 0.3090 0.2980 0.2738 0.2599 0.2332 0.2368 0.2469 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04707344 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399534.66252193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10551517 PAW double counting = 62008.77191098 -60388.04114252 entropy T*S EENTRO = 0.00179069 eigenvalues EBANDS = -2602.87557914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63399602 eV energy without entropy = -417.63578671 energy(sigma->0) = -417.63459292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.3098869E-01 (-0.2775503E-04) number of electron 674.0000015 magnetization -0.0508101 augmentation part 200.1794260 magnetization -0.0172070 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.127196 electrons x Angstroem Tr[quadrupol] -14400.141648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction 5.337129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11026E-01 rms(broyden)= 0.11026E-01 rms(prec ) = 0.13848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 19.1055 6.9754 2.3590 2.3590 2.5310 2.2328 2.2328 1.4417 1.4417 1.0784 1.0784 0.8818 0.8818 0.8107 0.6702 0.5932 0.5932 0.6095 0.5275 0.5275 0.4382 0.1018 0.3899 0.3793 0.3399 0.1667 0.1681 0.1709 0.1746 0.1889 0.3103 0.3041 0.2961 0.2137 0.2725 0.2334 0.2553 0.2448 0.2448 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98883924 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399535.97933338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07462040 PAW double counting = 62008.24842279 -60387.53411412 entropy T*S EENTRO = 0.00183750 eigenvalues EBANDS = -2601.48421443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66498471 eV energy without entropy = -417.66682222 energy(sigma->0) = -417.66559721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.1753882E-02 (-0.1116707E-04) number of electron 674.0000015 magnetization 0.0248688 augmentation part 200.1794157 magnetization 0.0447926 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.122498 electrons x Angstroem Tr[quadrupol] -14400.215405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 5.139994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56216E-02 rms(broyden)= 0.56212E-02 rms(prec ) = 0.68028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 18.9469 8.0800 2.4253 2.4253 2.4664 2.3901 2.3901 1.5154 1.4918 1.1185 1.1185 0.8780 0.8780 0.8109 0.8109 0.6027 0.6027 0.5915 0.5316 0.5316 0.0986 0.4385 0.4265 0.4265 0.3619 0.1667 0.1679 0.1710 0.1746 0.1889 0.2141 0.3256 0.3045 0.3045 0.2936 0.2727 0.2331 0.2543 0.2456 0.2444 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79173865 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399537.71621414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07346299 PAW double counting = 62009.58331782 -60388.88792459 entropy T*S EENTRO = 0.00179732 eigenvalues EBANDS = -2599.53187392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66673860 eV energy without entropy = -417.66853592 energy(sigma->0) = -417.66733770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.1369803E-01 (-0.1776532E-04) number of electron 674.0000015 magnetization 0.0370584 augmentation part 200.1779939 magnetization 0.0379500 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.116222 electrons x Angstroem Tr[quadrupol] -14400.253999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 5.223452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44124E-02 rms(broyden)= 0.44121E-02 rms(prec ) = 0.52445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 18.9377 8.8480 2.4439 2.4439 2.4895 2.4646 2.4646 1.7443 1.3775 1.1472 1.1472 0.8816 0.8816 0.8682 0.8682 0.6098 0.6098 0.6029 0.5101 0.5101 0.5241 0.0970 0.4302 0.4302 0.3803 0.3571 0.1667 0.1679 0.1710 0.1746 0.1890 0.2118 0.3127 0.3057 0.2936 0.2804 0.2724 0.2331 0.2506 0.2457 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87524074 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399538.75506974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06368591 PAW double counting = 62009.91163138 -60389.21587592 entropy T*S EENTRO = 0.00175965 eigenvalues EBANDS = -2598.58076592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68043662 eV energy without entropy = -417.68219627 energy(sigma->0) = -417.68102317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9100 total energy-change (2. order) :-0.4576820E-02 (-0.7935169E-05) number of electron 674.0000015 magnetization 0.0158800 augmentation part 200.1782173 magnetization 0.0120914 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.111400 electrons x Angstroem Tr[quadrupol] -14400.328843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction 5.671447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33553E-02 rms(broyden)= 0.33549E-02 rms(prec ) = 0.36701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 18.9240 9.3691 2.5130 2.5130 2.5771 2.4798 2.4798 1.7413 1.3799 1.1325 1.1325 1.1469 0.8631 0.8631 0.9193 0.6984 0.5913 0.5913 0.5691 0.4820 0.4820 0.5283 0.0841 0.4210 0.4210 0.3777 0.3392 0.1668 0.1678 0.1711 0.1746 0.1890 0.2106 0.3177 0.2971 0.2971 0.2727 0.2753 0.2330 0.2507 0.2459 0.2448 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32326764 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399539.79956485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06114613 PAW double counting = 62009.54649114 -60388.84827986 entropy T*S EENTRO = 0.00180442 eigenvalues EBANDS = -2597.98883535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68501344 eV energy without entropy = -417.68681786 energy(sigma->0) = -417.68561491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7461 total energy-change (2. order) :-0.1065809E-02 (-0.2392490E-05) number of electron 674.0000015 magnetization 0.0120380 augmentation part 200.1784058 magnetization 0.0108457 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.109051 electrons x Angstroem Tr[quadrupol] -14400.390536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 6.202605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22533E-02 rms(broyden)= 0.22531E-02 rms(prec ) = 0.27769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 18.9952 10.2599 2.4697 2.4697 2.6623 2.5379 2.5379 1.7261 1.6301 1.3347 1.1659 1.1659 0.8565 0.8565 0.8048 0.8048 0.6215 0.6215 0.6232 0.5671 0.5015 0.5015 0.0922 0.4299 0.4299 0.4217 0.3638 0.1667 0.1676 0.1710 0.1746 0.1890 0.3316 0.2129 0.3113 0.3049 0.2942 0.2736 0.2700 0.2324 0.2506 0.2451 0.2451 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.85444138 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399540.39277912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06091027 PAW double counting = 62009.01894929 -60388.31685130 entropy T*S EENTRO = 0.00181717 eigenvalues EBANDS = -2597.93152423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68607925 eV energy without entropy = -417.68789642 energy(sigma->0) = -417.68668497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7257 total energy-change (2. order) :-0.8354072E-03 (-0.2255734E-05) number of electron 674.0000015 magnetization 0.0044857 augmentation part 200.1784717 magnetization 0.0027035 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.107402 electrons x Angstroem Tr[quadrupol] -14400.435189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 6.749714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.11213E-02 rms(prec ) = 0.12742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 13.7328 10.3790 3.0538 2.3982 2.3982 2.4783 1.7635 1.7260 1.5511 1.0612 0.9842 0.7530 0.7530 0.7560 0.7560 0.6966 0.6966 0.5664 0.5198 0.5198 0.4498 0.0903 0.3885 0.3737 0.3577 0.1894 0.1745 0.1714 0.1666 0.1675 0.3282 0.3106 0.2988 0.2319 0.2515 0.2444 0.2444 0.2433 0.2730 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40156002 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399540.71997813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06081850 PAW double counting = 62008.92832638 -60388.22389349 entropy T*S EENTRO = 0.00179485 eigenvalues EBANDS = -2598.15450007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68691466 eV energy without entropy = -417.68870950 energy(sigma->0) = -417.68751294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7084 total energy-change (2. order) :-0.7854416E-03 (-0.1666843E-05) number of electron 674.0000015 magnetization -0.0006096 augmentation part 200.1787142 magnetization -0.0010495 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.105410 electrons x Angstroem Tr[quadrupol] -14400.481531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction 7.253507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97589E-03 rms(broyden)= 0.97555E-03 rms(prec ) = 0.12495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 14.3397 10.3415 3.5334 2.3946 2.3946 2.4352 1.8791 1.7162 1.6376 1.0960 0.7574 0.7574 0.8402 0.8402 0.8541 0.7012 0.7012 0.6486 0.5163 0.5163 0.5269 0.0919 0.4411 0.3940 0.3656 0.1894 0.1666 0.1675 0.1745 0.1713 0.3328 0.3168 0.2985 0.3008 0.2317 0.2513 0.2444 0.2444 0.2433 0.2729 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90536584 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399541.06311421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05994893 PAW double counting = 62008.94558428 -60388.24264420 entropy T*S EENTRO = 0.00180320 eigenvalues EBANDS = -2598.31360123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68770010 eV energy without entropy = -417.68950329 energy(sigma->0) = -417.68830116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6345 total energy-change (2. order) :-0.4470601E-03 (-0.6922403E-06) number of electron 674.0000015 magnetization -0.0039467 augmentation part 200.1787034 magnetization -0.0037215 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.103495 electrons x Angstroem Tr[quadrupol] -14400.408180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction 5.269029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76239E-03 rms(broyden)= 0.76205E-03 rms(prec ) = 0.95091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 14.6489 10.3371 3.8138 2.3914 2.3914 2.3067 2.0993 1.8047 1.8047 1.1835 1.0096 1.0096 0.7534 0.7534 0.7766 0.7204 0.7204 0.6856 0.5684 0.5138 0.5138 0.4770 0.0895 0.3959 0.3773 0.3592 0.1892 0.1665 0.1673 0.1745 0.1713 0.3299 0.3123 0.2986 0.2316 0.2514 0.2446 0.2446 0.2433 0.2799 0.2726 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92089932 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399541.57166657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06032560 PAW double counting = 62008.98351885 -60388.28109433 entropy T*S EENTRO = 0.00180723 eigenvalues EBANDS = -2595.82089455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68814716 eV energy without entropy = -417.68995439 energy(sigma->0) = -417.68874957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5535 total energy-change (2. order) :-0.3630114E-03 (-0.7546548E-06) number of electron 674.0000015 magnetization -0.0033797 augmentation part 200.1785281 magnetization -0.0026630 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.102392 electrons x Angstroem Tr[quadrupol] -14400.412506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 4.907365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42447E-03 rms(broyden)= 0.42388E-03 rms(prec ) = 0.47145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 14.6912 10.5605 3.9022 2.4222 2.4222 2.3789 2.3789 1.8362 1.8026 1.4228 1.1264 0.7563 0.7563 0.9176 0.7708 0.7161 0.7161 0.6627 0.6627 0.0817 0.5067 0.5067 0.4849 0.4849 0.4043 0.3678 0.1893 0.1664 0.1671 0.1712 0.1746 0.3573 0.3280 0.3126 0.2984 0.2317 0.2445 0.2445 0.2438 0.2513 0.2739 0.2722 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55924258 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.05932670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06121447 PAW double counting = 62009.01214372 -60388.30910337 entropy T*S EENTRO = 0.00180746 eigenvalues EBANDS = -2594.97344562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68851017 eV energy without entropy = -417.69031763 energy(sigma->0) = -417.68911266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4573 total energy-change (2. order) :-0.1466300E-03 (-0.2940664E-06) number of electron 674.0000015 magnetization -0.0003886 augmentation part 200.1783979 magnetization 0.0003512 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.101919 electrons x Angstroem Tr[quadrupol] -14400.420481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 4.884688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34063E-03 rms(broyden)= 0.33995E-03 rms(prec ) = 0.40392E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 14.6784 10.5320 4.2049 2.4218 2.4218 2.4747 2.4747 1.8001 1.8345 1.3653 1.1390 0.7596 0.7596 0.9363 0.8437 0.8437 0.7144 0.7144 0.6811 0.5621 0.5034 0.5034 0.4986 0.0811 0.4022 0.3756 0.3579 0.3579 0.1893 0.1664 0.1671 0.1745 0.1712 0.3258 0.3138 0.2984 0.2314 0.2503 0.2434 0.2434 0.2440 0.2747 0.2675 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53656807 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.28398087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06172488 PAW double counting = 62009.08644381 -60388.38374292 entropy T*S EENTRO = 0.00180284 eigenvalues EBANDS = -2594.72642990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68865680 eV energy without entropy = -417.69045964 energy(sigma->0) = -417.68925775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4046 total energy-change (2. order) :-0.8009430E-04 (-0.1622673E-06) number of electron 674.0000015 magnetization 0.0016620 augmentation part 200.1783989 magnetization 0.0018081 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.101484 electrons x Angstroem Tr[quadrupol] -14400.429718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction 4.863846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27353E-03 rms(broyden)= 0.27269E-03 rms(prec ) = 0.36385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 10.4743 10.4743 4.5081 2.4338 2.4338 1.4988 1.4988 1.7918 1.7918 1.2507 1.2507 0.9638 0.8894 0.6364 0.6364 0.7442 0.6678 0.6678 0.5855 0.5855 0.0725 0.5116 0.4008 0.3844 0.1763 0.1711 0.1653 0.1668 0.3622 0.3385 0.3165 0.3165 0.2965 0.2755 0.2698 0.2334 0.2587 0.2402 0.2438 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51572866 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.51221974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06210900 PAW double counting = 62009.09283245 -60388.39061665 entropy T*S EENTRO = 0.00180582 eigenvalues EBANDS = -2594.47733373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68873689 eV energy without entropy = -417.69054272 energy(sigma->0) = -417.68933883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3636 total energy-change (2. order) :-0.4233728E-04 (-0.9295259E-07) number of electron 674.0000015 magnetization 0.0026990 augmentation part 200.1783687 magnetization 0.0023933 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.101043 electrons x Angstroem Tr[quadrupol] -14400.453338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction 5.144169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28935E-03 rms(broyden)= 0.28856E-03 rms(prec ) = 0.39011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 10.4816 10.4816 4.6543 2.4892 2.4892 1.5124 1.5124 1.7931 1.7931 1.3399 1.3399 0.9710 0.9123 0.6374 0.6374 0.7458 0.6662 0.6662 0.6002 0.6002 0.0738 0.5682 0.4657 0.4003 0.1763 0.1712 0.1652 0.1668 0.3835 0.3605 0.3349 0.3158 0.3158 0.2964 0.2334 0.2757 0.2697 0.2598 0.2403 0.2438 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79605413 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.71054992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06243519 PAW double counting = 62009.08021958 -60388.37818946 entropy T*S EENTRO = 0.00180457 eigenvalues EBANDS = -2594.55951061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68877923 eV energy without entropy = -417.69058380 energy(sigma->0) = -417.68938075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3325 total energy-change (2. order) :-0.3228396E-04 (-0.6062798E-07) number of electron 674.0000015 magnetization 0.0031027 augmentation part 200.1783643 magnetization 0.0025184 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.100877 electrons x Angstroem Tr[quadrupol] -14400.472333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 5.436727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25820E-03 rms(broyden)= 0.25732E-03 rms(prec ) = 0.32325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 10.5049 10.5049 4.8722 2.5951 2.5951 1.5179 1.5179 1.7707 1.7707 1.7411 1.3167 0.9704 0.9704 0.6427 0.6427 0.7445 0.7445 0.7381 0.6394 0.6046 0.6046 0.0807 0.4890 0.4050 0.3837 0.1763 0.1712 0.1652 0.1668 0.3607 0.3375 0.3263 0.3146 0.2982 0.2982 0.2334 0.2403 0.2438 0.2480 0.2756 0.2597 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08861321 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.80398828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06257240 PAW double counting = 62009.07489754 -60388.37291090 entropy T*S EENTRO = 0.00180301 eigenvalues EBANDS = -2594.75875578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68881152 eV energy without entropy = -417.69061452 energy(sigma->0) = -417.68941252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3474 total energy-change (2. order) :-0.2115573E-04 (-0.6814773E-07) number of electron 674.0000015 magnetization 0.0011619 augmentation part 200.1783686 magnetization 0.0004333 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.100725 electrons x Angstroem Tr[quadrupol] -14400.491984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction 5.729054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20859E-03 rms(broyden)= 0.20749E-03 rms(prec ) = 0.22167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 10.7964 9.9482 4.9838 2.6560 2.6560 1.5405 1.5405 1.8797 1.8797 1.7641 1.2343 1.2009 0.9687 0.6460 0.6460 0.7545 0.7545 0.6935 0.6935 0.5822 0.5822 0.5511 0.0842 0.4001 0.4001 0.3833 0.3637 0.1762 0.1713 0.1650 0.1665 0.3363 0.3139 0.3139 0.2955 0.2255 0.2760 0.2365 0.2401 0.2451 0.2694 0.2618 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.38094080 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.91407708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06275410 PAW double counting = 62009.05843887 -60388.35643236 entropy T*S EENTRO = 0.00180558 eigenvalues EBANDS = -2594.94121987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68883267 eV energy without entropy = -417.69063825 energy(sigma->0) = -417.68943453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2645 total energy-change (2. order) :-0.6189061E-05 (-0.1684350E-07) number of electron 674.0000015 magnetization 0.0011619 augmentation part 200.1783686 magnetization 0.0004333 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.100684 electrons x Angstroem Tr[quadrupol] -14400.493991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction 5.726710 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37859741 Ewald energy TEWEN = 349683.06832397 -Hartree energ DENC = -399542.95889407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06276955 PAW double counting = 62009.03645274 -60388.33448259 entropy T*S EENTRO = 0.00180398 eigenvalues EBANDS = -2594.89404317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68883886 eV energy without entropy = -417.69064284 energy(sigma->0) = -417.68944019 -------------------------------------------------------------------------------------------------------- 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 -73.9465 2 -73.9454 3 -73.9480 4 -73.9409 5 -73.9409 6 -73.9240 7 -73.9416 8 -73.9404 9 -73.9253 10 -73.9401 11 -73.9414 12 -73.9415 13 -73.9248 14 -73.9394 15 -73.9399 16 -73.9220 17 -74.4590 18 -74.4521 19 -74.4626 20 -74.4487 21 -74.4572 22 -74.4499 23 -74.4534 24 -74.4251 25 -74.4578 26 -74.4617 27 -74.4486 28 -74.4306 29 -74.4722 30 -74.4654 31 -74.4259 32 -74.4667 33 -74.4429 34 -74.4327 35 -74.4549 36 -74.4423 37 -74.4381 38 -74.4448 39 -74.4449 40 -74.4383 41 -74.4394 42 -74.4499 43 -74.4462 44 -74.4441 45 -74.4420 46 -74.4481 47 -74.4439 48 -74.4353 49 -73.9899 50 -73.9132 51 -74.2519 52 -73.9214 53 -73.9163 54 -73.9380 55 -73.9117 56 -73.9524 57 -73.9155 58 -73.9176 59 -73.9331 60 -73.9466 61 -73.9473 62 -73.9293 63 -73.9545 64 -73.9464 65 -41.2831 66 -41.0464 67 -39.9076 68 -40.7223 69 -77.8802 70 -77.2316 71 -76.0124 72 -76.1284 73 -94.3747 E-fermi : -0.2730 XC(G=0): -5.1742 alpha+bet : -5.3753 Fermi energy: -0.2730402121 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1019 1.00000 2 -22.3954 1.00000 3 -21.5579 1.00000 4 -20.5564 1.00000 5 -10.2694 1.00000 6 -9.9716 1.00000 7 -9.8912 1.00000 8 -9.5894 1.00000 9 -8.5322 1.00000 10 -8.0612 1.00000 11 -8.0559 1.00000 12 -8.0542 1.00000 13 -8.0520 1.00000 14 -8.0458 1.00000 15 -8.0454 1.00000 16 -7.5625 1.00000 17 -7.3986 1.00000 18 -7.3612 1.00000 19 -7.1421 1.00000 20 -7.1214 1.00000 21 -7.1171 1.00000 22 -7.0434 1.00000 23 -6.9797 1.00000 24 -6.9754 1.00000 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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) -37.65066 E6 (eV) : -19.8933 E8 (eV) : -17.7573 % 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 385297.48096384540.71287************ -202.98427 309.20627 148.57932 Hartree395460.39764394869.59475************ -79.13131 211.54060 182.37078 E(xc) -2991.12268 -2991.83837 -3010.70643 -0.50000 0.35472 -0.20978 Local ************************798762.17220 255.14767 -513.72746 -340.69410 n-local 310.19919 309.29757 246.53479 -0.46211 0.58320 -0.90448 augment 3336.12228 3337.36114 3449.82702 1.30673 -0.86600 0.57030 Kinetic 9854.87387 9861.64005 10171.63963 26.53405 -7.00956 10.98915 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62134 -39.55825 -26.56571 -0.00003 -0.01916 -0.03411 ------------------------------------------------------------------------------------- Total -64.12315 -64.77164 4.18733 -0.08926 0.06261 0.66708 in kB -33.21944 -33.55540 2.16927 -0.04624 0.03244 0.34559 external pressure = -21.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length 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-.163E+01 0.474E-05 -.212E-03 0.756E-03 ----------------------------------------------------------------------------------------------- -.140E+02 0.644E+01 0.275E+02 -.426E-13 -.284E-13 0.705E-11 0.140E+02 -.644E+01 -.275E+02 -.438E-03 -.523E-03 0.373E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08495 6.40084 29.04206 -0.005406 0.005331 -0.095028 9.69951 8.80048 29.04189 -0.001096 -0.002860 -0.097971 8.31405 6.40088 29.04198 0.004027 0.006276 -0.094549 6.92769 8.80111 29.03987 -0.002166 0.003559 -0.118330 12.47084 3.99984 29.04319 -0.002342 -0.000568 -0.082268 11.08436 1.59948 29.04027 -0.007574 0.000876 -0.113455 9.69949 3.99980 29.04016 -0.000595 -0.002239 -0.115323 2.76979 1.59977 29.04300 -0.004012 0.003416 -0.087582 15.24278 8.80202 29.04042 -0.001890 0.009503 -0.110069 13.85678 6.40114 29.04276 -0.003257 0.004761 -0.082639 12.47130 8.80105 29.04041 0.000931 0.003808 -0.111592 5.54200 6.40110 29.04246 -0.000037 0.005973 -0.084975 8.31461 1.59928 29.04023 0.006672 -0.001044 -0.114031 6.92830 3.99995 29.04250 0.002497 0.001322 -0.087114 5.54229 1.59930 29.04290 0.000653 -0.001013 -0.084948 4.15583 4.00008 29.04191 -0.003777 0.001857 -0.092585 12.47106 7.19901 2.27181 0.000582 -0.012786 0.046112 11.08636 4.80036 2.27138 0.009111 -0.000827 0.042376 9.69977 7.19995 2.27436 0.002894 -0.005379 0.071871 2.77276 4.79778 2.27883 0.018414 -0.017812 0.107211 11.08443 9.60043 2.27161 -0.006357 -0.003987 0.043229 4.15504 2.40206 2.27791 -0.007771 0.013932 0.097685 8.31487 9.60097 2.27080 0.009075 0.000109 0.035843 1.38938 2.40206 2.27551 0.040475 0.017720 0.073937 8.31415 4.80067 2.27041 0.002822 0.001317 0.036340 6.92860 7.20043 2.27084 0.005270 -0.002508 0.043140 5.53931 4.79839 2.27573 -0.017772 -0.014138 0.081978 4.15601 7.19645 2.27261 -0.000233 -0.035293 0.056185 9.70094 2.39838 2.27122 0.012222 -0.008657 0.040916 13.85791 9.60145 2.27109 0.004897 0.001798 0.038941 6.92435 2.40086 2.27250 -0.028562 0.009904 0.051330 11.08571 0.00027 2.27015 0.006118 0.004668 0.030450 5.53210 3.19754 4.53863 0.005123 0.001711 0.043054 4.15842 5.58859 4.54453 0.003566 0.004384 0.051727 2.78351 3.20152 4.55478 -0.006199 -0.004047 0.046213 12.47173 5.59607 4.52746 -0.001959 0.000063 0.046679 6.93383 0.79615 4.52039 0.001338 0.003070 0.036926 11.09010 7.99585 4.52424 0.004459 0.004668 0.034345 4.15736 0.79064 4.52518 -0.000607 0.000125 0.045648 13.86242 7.99687 4.51910 0.001435 0.002120 0.035636 9.70119 5.59213 4.52737 -0.002109 -0.006355 0.036967 8.32012 3.18856 4.51363 -0.001576 -0.002128 0.029395 6.93243 5.59964 4.52011 0.001821 0.000226 0.037764 11.09038 3.19245 4.52052 -0.002306 -0.001827 0.040874 8.31388 7.99573 4.52540 -0.006157 0.002232 0.035700 1.38438 0.79704 4.51969 -0.001334 0.000352 0.036685 5.54034 7.99980 4.51646 -0.001115 0.000896 0.034819 9.70225 0.79431 4.53017 0.001915 0.002238 0.029696 6.95510 3.98587 6.77948 -0.011413 0.001509 -0.000249 5.55428 1.56588 6.81503 -0.003474 0.005065 0.009998 4.15730 3.98148 6.88216 -0.007630 0.002728 -0.050038 8.32107 1.58486 6.83451 0.000201 -0.001867 0.003215 5.55707 6.40783 6.81192 -0.008063 -0.009646 0.013621 15.24681 8.79132 6.82690 0.001358 0.003965 -0.002900 13.84968 6.40444 6.82049 0.004478 -0.005502 0.004088 12.47683 8.78758 6.82438 -0.002485 0.001536 -0.003870 2.76485 1.56685 6.81837 0.003383 0.008066 0.010305 12.45339 3.99036 6.82163 0.005493 -0.000993 0.004731 11.08715 1.58693 6.82727 -0.004326 -0.001428 0.002052 9.70621 3.98787 6.82935 0.003346 0.002676 -0.000155 9.70330 8.78221 6.82564 -0.004422 -0.000146 -0.003344 8.32126 6.39014 6.83856 -0.000575 0.001432 0.010872 6.93135 8.78786 6.82334 0.000328 -0.001927 -0.004964 11.08510 6.39046 6.82809 -0.002886 -0.000879 -0.003943 7.24608 3.38885 9.58662 0.080715 -0.008296 -0.114352 7.24248 4.90982 9.22875 0.117236 0.094246 -0.239192 5.18242 4.14880 9.38128 -0.196611 -0.017590 -0.140373 3.79786 4.92893 9.32036 -0.051101 0.004966 0.020448 6.76687 4.22742 9.75795 -0.329209 -0.068173 -0.767524 4.21071 4.06471 9.12213 -0.052226 -0.001012 0.061225 8.49239 4.47816 11.75112 0.663314 0.241113 0.156523 6.45361 5.72053 12.46699 -0.012912 0.431086 -0.209447 7.07208 4.49918 12.00349 -0.222628 -0.675679 1.296064 ----------------------------------------------------------------------------------- total drift: 0.000098 0.000279 0.000700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3395032241 eV energy without entropy= -455.3413072031 energy(sigma->0) = -455.34010455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.215 7.203 7.794 9 0.376 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.376 0.215 7.204 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.204 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.274 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.838 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.153 0.615 0.350 2.118 66 1.144 0.627 0.346 2.117 67 1.132 0.718 0.333 2.182 68 1.168 0.623 0.349 2.140 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.781 72 0.155 0.624 0.000 0.779 73 0.523 0.696 0.116 1.335 -------------------------------------------------- tot 29.44 21.50 462.34 513.28 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): 6025.016 User time (sec): 4716.337 System time (sec): 1308.679 Elapsed time (sec): 6037.643 Maximum memory used (kb): 216332. Average memory used (kb): N/A Minor page faults: 233706 Major page faults: 0 Voluntary context switches: 3614