vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 06:01:58 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 22 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 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.595 0.430- 73 0.399 0.473 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666637220 0.666673830 0.999883500 0.416657500 0.916653050 0.999881940 0.416657230 0.666674320 0.999883810 0.166648020 0.916669070 0.999862830 0.916643410 0.416654650 0.999890580 0.916626880 0.166651040 0.999864180 0.666655160 0.416655940 0.999864810 0.166641120 0.166661260 0.999888790 0.916629650 0.916702510 0.999867400 0.916633150 0.666687860 0.999888280 0.666651650 0.916669320 0.999866710 0.166645180 0.666684990 0.999887380 0.666689430 0.166647860 0.999864590 0.416671760 0.416659020 0.999887180 0.416673160 0.166649050 0.999888940 0.166648270 0.416663960 0.999878070 0.750001190 0.749943200 0.077997490 0.750004310 0.500003500 0.077993330 0.500000120 0.749973000 0.078024960 0.000099780 0.499911430 0.078071220 0.499965420 0.999976580 0.077994870 0.249913420 0.250073180 0.078060470 0.250018150 0.999991330 0.077987150 0.000086260 0.250065340 0.078034300 0.499987070 0.500014190 0.077985070 0.250012660 0.749985770 0.077989120 0.249934690 0.499931360 0.078042110 0.000051040 0.749855420 0.078008610 0.750047440 0.249940230 0.077991190 0.750001290 0.000010980 0.077990830 0.499869590 0.250028660 0.078006170 0.999973060 0.000019600 0.077982120 0.332567970 0.333069270 0.156132960 0.084157370 0.582045570 0.156334900 0.084427690 0.333467950 0.156634600 0.833582340 0.582894720 0.155716540 0.584067090 0.082934350 0.155485350 0.583988900 0.832784870 0.155630660 0.333917600 0.082367940 0.155631220 0.834005700 0.832896710 0.155452030 0.583866120 0.582515050 0.155747850 0.584511080 0.332139050 0.155267760 0.333773580 0.583253390 0.155496480 0.834156620 0.332548060 0.155479930 0.333646880 0.832765250 0.155677550 0.083459910 0.083032320 0.155460550 0.083248080 0.833196780 0.155371670 0.833843570 0.082743630 0.155843720 0.419933620 0.415135940 0.233402690 0.419648730 0.163010670 0.234529370 0.167801720 0.414675840 0.236971720 0.668146380 0.165055550 0.235226470 0.167651920 0.667466180 0.234456140 0.917528560 0.915592950 0.234988770 0.915770340 0.667068190 0.234750010 0.667894360 0.915237620 0.234894260 0.167910100 0.163127930 0.234626080 0.915517580 0.415632120 0.234762060 0.917522780 0.165318660 0.234978690 0.667973070 0.415342940 0.235056480 0.418012400 0.914679010 0.234935120 0.417907850 0.665608400 0.235353040 0.167656880 0.915283100 0.234868660 0.667178770 0.665594650 0.235021860 0.475269480 0.352775130 0.330596170 0.396475450 0.509658860 0.318329890 0.251803980 0.431376740 0.323182780 0.085968550 0.511504510 0.320823630 0.390750430 0.440720150 0.338018590 0.169106150 0.422257290 0.313839840 0.532265700 0.465257430 0.403968560 0.283502450 0.594860200 0.430337840 0.399372150 0.473042930 0.410290910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66663722 0.66667383 0.99988350 0.41665750 0.91665305 0.99988194 0.41665723 0.66667432 0.99988381 0.16664802 0.91666907 0.99986283 0.91664341 0.41665465 0.99989058 0.91662688 0.16665104 0.99986418 0.66665516 0.41665594 0.99986481 0.16664112 0.16666126 0.99988879 0.91662965 0.91670251 0.99986740 0.91663315 0.66668786 0.99988828 0.66665165 0.91666932 0.99986671 0.16664518 0.66668499 0.99988738 0.66668943 0.16664786 0.99986459 0.41667176 0.41665902 0.99988718 0.41667316 0.16664905 0.99988894 0.16664827 0.41666396 0.99987807 0.75000119 0.74994320 0.07799749 0.75000431 0.50000350 0.07799333 0.50000012 0.74997300 0.07802496 0.00009978 0.49991143 0.07807122 0.49996542 0.99997658 0.07799487 0.24991342 0.25007318 0.07806047 0.25001815 0.99999133 0.07798715 0.00008626 0.25006534 0.07803430 0.49998707 0.50001419 0.07798507 0.25001266 0.74998577 0.07798912 0.24993469 0.49993136 0.07804211 0.00005104 0.74985542 0.07800861 0.75004744 0.24994023 0.07799119 0.75000129 0.00001098 0.07799083 0.49986959 0.25002866 0.07800617 0.99997306 0.00001960 0.07798212 0.33256797 0.33306927 0.15613296 0.08415737 0.58204557 0.15633490 0.08442769 0.33346795 0.15663460 0.83358234 0.58289472 0.15571654 0.58406709 0.08293435 0.15548535 0.58398890 0.83278487 0.15563066 0.33391760 0.08236794 0.15563122 0.83400570 0.83289671 0.15545203 0.58386612 0.58251505 0.15574785 0.58451108 0.33213905 0.15526776 0.33377358 0.58325339 0.15549648 0.83415662 0.33254806 0.15547993 0.33364688 0.83276525 0.15567755 0.08345991 0.08303232 0.15546055 0.08324808 0.83319678 0.15537167 0.83384357 0.08274363 0.15584372 0.41993362 0.41513594 0.23340269 0.41964873 0.16301067 0.23452937 0.16780172 0.41467584 0.23697172 0.66814638 0.16505555 0.23522647 0.16765192 0.66746618 0.23445614 0.91752856 0.91559295 0.23498877 0.91577034 0.66706819 0.23475001 0.66789436 0.91523762 0.23489426 0.16791010 0.16312793 0.23462608 0.91551758 0.41563212 0.23476206 0.91752278 0.16531866 0.23497869 0.66797307 0.41534294 0.23505648 0.41801240 0.91467901 0.23493512 0.41790785 0.66560840 0.23535304 0.16765688 0.91528310 0.23486866 0.66717877 0.66559465 0.23502186 0.47526948 0.35277513 0.33059617 0.39647545 0.50965886 0.31832989 0.25180398 0.43137674 0.32318278 0.08596855 0.51150451 0.32082363 0.39075043 0.44072015 0.33801859 0.16910615 0.42225729 0.31383984 0.53226570 0.46525743 0.40396856 0.28350245 0.59486020 0.43033784 0.39937215 0.47304293 0.41029091 position of ions in cartesian coordinates (Angst): 11.08661322 6.40109347 29.04902541 9.70086037 8.80127821 29.04898009 8.31511279 6.40109818 29.04903442 6.92911908 8.80143203 29.04842490 12.47243803 4.00052505 29.04923111 11.08637225 1.60010613 29.04846412 9.70085045 4.00053744 29.04848242 2.77141179 1.60020426 29.04917910 15.24427578 8.80175310 29.04855767 13.85837087 6.40122818 29.04916428 12.47261070 8.80143443 29.04853762 5.54331335 6.40120063 29.04913814 8.31532311 1.60007560 29.04847603 6.92932657 4.00056701 29.04913233 5.54342433 1.60008703 29.04918346 4.15736853 4.00061445 29.04886766 12.47246081 7.20060741 2.26601506 11.08696717 4.80080213 2.26589420 9.70088914 7.20089354 2.26681313 2.77234026 4.79991811 2.26815709 11.08638677 9.60131217 2.26593894 4.15703326 2.40108690 2.26784478 8.31532815 9.60145379 2.26571466 1.38718106 2.40101162 2.26708448 8.31511030 4.80090477 2.26565423 6.92937397 7.20101615 2.26577189 5.54234540 4.80010947 2.26731138 4.15735190 7.19976459 2.26633812 9.70123212 2.39981038 2.26583203 8.31525016 0.00010542 2.26582157 6.92802553 2.40065944 2.26626723 11.08670996 0.00018819 2.26556852 5.53350066 3.19797693 4.53603877 4.15958485 5.58853210 4.54190562 2.78460426 3.20180487 4.55061262 12.47309177 5.59668524 4.52394077 6.93523584 0.79629723 4.51722414 11.09112781 7.99601478 4.52144575 4.15871359 0.79085883 4.52146202 13.86365905 7.99708861 4.51625611 9.70240833 5.59303983 4.52485040 8.32161210 3.18904539 4.51090263 6.93375030 5.60012903 4.51754749 11.09167456 3.19297252 4.51706668 8.31550211 7.99582639 4.52280801 1.38559719 0.79723790 4.51650364 5.54174782 7.99996974 4.51392146 9.70342544 0.79446603 4.52763565 6.95704737 3.98594310 6.78091065 5.55624500 1.56515299 6.81364342 4.15913567 3.98152544 6.88459957 8.32264928 1.58478698 6.83389585 5.55880546 6.40870125 6.81151591 15.24809111 8.79109962 6.82699010 13.85091332 6.40487993 6.82005354 12.47845195 8.78768791 6.82424435 2.76589401 1.56627886 6.81645308 12.45428772 3.99070720 6.82040362 11.08891902 1.58731324 6.82669725 9.70818344 3.98793062 6.82895723 9.70493902 8.78232439 6.82543143 8.32306942 6.39086371 6.83757302 6.93262115 8.78812459 6.82350061 11.08663495 6.39073169 6.82795144 7.22485648 3.38718348 9.60461548 7.22095207 4.89350842 9.24825049 5.18304093 4.14187975 9.38923864 3.78862439 4.91122950 9.32069964 6.77532105 4.23159084 9.82025467 4.21562514 4.05431901 9.11780371 8.48030788 4.46718645 11.73626024 6.44074108 5.71157224 12.50235137 7.05008891 4.54193921 11.91993974 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4222716E+04 (-0.2538699E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.193078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793464 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400426.02261355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41097993 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076934 eigenvalues EBANDS = 2457.91234424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.71625610 eV energy without entropy = 4222.71548675 energy(sigma->0) = 4222.71599965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327105E+04 (-0.3929956E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.193078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793464 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400426.02261355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41097993 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00177585 eigenvalues EBANDS = -1869.18999927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.38863260 eV energy without entropy = -104.38685675 energy(sigma->0) = -104.38804065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217986E+03 (-0.3012988E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.193078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793464 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400426.02261355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41097993 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01397379 eigenvalues EBANDS = -2191.00439105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.18727474 eV energy without entropy = -426.20124853 energy(sigma->0) = -426.19193267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8469898E+01 (-0.8340899E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.193078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793464 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400426.02261355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41097993 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01115637 eigenvalues EBANDS = -2199.47147130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65717242 eV energy without entropy = -434.66832879 energy(sigma->0) = -434.66089121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2846001E+00 (-0.2838846E+00) number of electron 674.0000014 magnetization 69.8611538 augmentation part 188.5070853 magnetization 53.9004085 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.193078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10145E+02 rms(broyden)= 0.10145E+02 rms(prec ) = 0.10215E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793464 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400426.02261355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41097993 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01115614 eigenvalues EBANDS = -2199.75607115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94177250 eV energy without entropy = -434.95292864 energy(sigma->0) = -434.94549121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4994719E+02 (-0.1080477E+02) number of electron 674.0000016 magnetization 66.8764072 augmentation part 199.3019095 magnetization 50.6168149 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.677346 electrons x Angstroem Tr[quadrupol] -14392.509688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013422 eV added-field ion interaction 12.269332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71406E+01 rms(broyden)= 0.71401E+01 rms(prec ) = 0.75979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.90809142 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399617.76673387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.40698818 PAW double counting = 52224.55508058 -50516.52197446 entropy T*S EENTRO = 0.01735806 eigenvalues EBANDS = -2886.50831369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.99458599 eV energy without entropy = -385.01194405 energy(sigma->0) = -385.00037201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.4111281E+03 (-0.4433688E+02) number of electron 674.0000013 magnetization 65.2245616 augmentation part 181.7326383 magnetization 46.9015268 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.476321 electrons x Angstroem Tr[quadrupol] -14410.113376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.227028 eV added-field ion interaction -155.956701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14759E+02 rms(broyden)= 0.14759E+02 rms(prec ) = 0.19716E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 1.1158 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1196.46845266 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400476.94805225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65068939 PAW double counting = 56489.05363132 -54817.13821657 entropy T*S EENTRO = 0.00350003 eigenvalues EBANDS = -2224.12764183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.12271946 eV energy without entropy = -796.12621949 energy(sigma->0) = -796.12388613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) : 0.2960481E+03 (-0.1190679E+02) number of electron 674.0000015 magnetization 62.5552659 augmentation part 196.1944760 magnetization 50.0390934 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.525119 electrons x Angstroem Tr[quadrupol] -14407.779730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.186535 eV added-field ion interaction 75.875491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91893E+01 rms(broyden)= 0.91890E+01 rms(prec ) = 0.10442E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 1.4458 0.3419 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.34113755 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400149.62745026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96580677 PAW double counting = 58558.08376152 -56911.81400683 entropy T*S EENTRO = 0.00380904 eigenvalues EBANDS = -2462.94261901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.07464344 eV energy without entropy = -500.07845248 energy(sigma->0) = -500.07591312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.9355898E+02 (-0.6754746E+01) number of electron 674.0000015 magnetization 60.3620849 augmentation part 201.0822138 magnetization 47.9423180 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.108448 electrons x Angstroem Tr[quadrupol] -14386.006702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction 2.287981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53643E+01 rms(broyden)= 0.53642E+01 rms(prec ) = 0.68781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.7109 0.5842 0.4094 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93981878 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399516.33966492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.36075590 PAW double counting = 61164.34240646 -59545.94208968 entropy T*S EENTRO = 0.00248311 eigenvalues EBANDS = -2905.79429115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.51566371 eV energy without entropy = -406.51814682 energy(sigma->0) = -406.51649141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.8679226E+01 (-0.4327593E+01) number of electron 674.0000015 magnetization 58.7320937 augmentation part 199.9700354 magnetization 44.1183786 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.096342 electrons x Angstroem Tr[quadrupol] -14407.773776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128565 eV added-field ion interaction -56.736826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47150E+01 rms(broyden)= 0.47145E+01 rms(prec ) = 0.66845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 1.8744 0.6479 0.3883 0.3883 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.78679062 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400065.51969836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17765612 PAW double counting = 61551.75807786 -59925.52307553 entropy T*S EENTRO = -0.00785649 eigenvalues EBANDS = -2296.42324924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.83643721 eV energy without entropy = -397.82858072 energy(sigma->0) = -397.83381838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.1258205E+02 (-0.2369738E+01) number of electron 674.0000016 magnetization 56.8875249 augmentation part 199.6340770 magnetization 41.0661720 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.557916 electrons x Angstroem Tr[quadrupol] -14420.061956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009106 eV added-field ion interaction -18.429015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43826E+01 rms(broyden)= 0.43824E+01 rms(prec ) = 0.55388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 2.1643 0.7454 0.4053 0.4053 0.1318 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.21406077 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400326.03283670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00101243 PAW double counting = 62053.70606983 -60428.53151318 entropy T*S EENTRO = -0.00523103 eigenvalues EBANDS = -2063.52086241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.25438252 eV energy without entropy = -385.24915148 energy(sigma->0) = -385.25263884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9941 total energy-change (2. order) : 0.1066189E+02 (-0.6987760E+00) number of electron 674.0000016 magnetization 55.9342595 augmentation part 200.4658215 magnetization 40.0007360 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.115984 electrons x Angstroem Tr[quadrupol] -14412.124685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction 4.523257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27034E+01 rms(broyden)= 0.27029E+01 rms(prec ) = 0.33722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.0890 0.6419 0.6419 0.3759 0.3759 0.1306 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17504582 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400145.90892013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14373254 PAW double counting = 62861.43745713 -61245.31693543 entropy T*S EENTRO = 0.00072580 eigenvalues EBANDS = -2245.03851930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59249578 eV energy without entropy = -374.59322158 energy(sigma->0) = -374.59273771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.1841340E+00 (-0.3270506E+00) number of electron 674.0000015 magnetization 55.2896373 augmentation part 200.8424775 magnetization 39.3608666 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.365905 electrons x Angstroem Tr[quadrupol] -14406.912138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003917 eV added-field ion interaction 9.903112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22385E+01 rms(broyden)= 0.22384E+01 rms(prec ) = 0.28048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5957 2.0932 0.5599 0.5599 0.4297 0.4297 0.3511 0.1310 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55137678 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400023.38469657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35857726 PAW double counting = 62637.92604016 -61020.41860025 entropy T*S EENTRO = -0.00449535 eigenvalues EBANDS = -2373.35148159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.40836177 eV energy without entropy = -374.40386642 energy(sigma->0) = -374.40686332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10119 total energy-change (2. order) : 0.4998286E+00 (-0.1231964E+00) number of electron 674.0000015 magnetization 53.8734762 augmentation part 200.8880720 magnetization 37.9050357 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.424703 electrons x Angstroem Tr[quadrupol] -14404.390553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005277 eV added-field ion interaction 17.830213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14143E+01 rms(broyden)= 0.14143E+01 rms(prec ) = 0.16233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6232 2.1378 0.7678 0.7678 0.5907 0.3899 0.3899 0.1308 0.2346 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.47711809 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399960.42041430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.54173214 PAW double counting = 62617.60182916 -60999.97219663 entropy T*S EENTRO = -0.01245695 eigenvalues EBANDS = -2442.03906249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.90853321 eV energy without entropy = -373.89607625 energy(sigma->0) = -373.90438089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.4085233E+01 (-0.1264404E+00) number of electron 674.0000015 magnetization 51.6583274 augmentation part 201.0378652 magnetization 35.7301090 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.513307 electrons x Angstroem Tr[quadrupol] -14399.245265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007708 eV added-field ion interaction 20.018512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12815E+01 rms(broyden)= 0.12814E+01 rms(prec ) = 0.14563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 2.1008 0.9425 0.9425 0.5252 0.5252 0.3746 0.3746 0.1308 0.2271 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.66298624 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399862.65920464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20198153 PAW double counting = 62714.81396596 -61098.27432927 entropy T*S EENTRO = -0.00541964 eigenvalues EBANDS = -2541.64866412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.99376617 eV energy without entropy = -377.98834653 energy(sigma->0) = -377.99195962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.5897431E+01 (-0.1400500E+00) number of electron 674.0000015 magnetization 49.2804473 augmentation part 200.9199423 magnetization 34.2822033 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.678148 electrons x Angstroem Tr[quadrupol] -14397.687857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013454 eV added-field ion interaction 42.633816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15118E+01 rms(broyden)= 0.15118E+01 rms(prec ) = 0.18646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6433 1.7829 1.1399 1.1399 0.6981 0.6981 0.3750 0.3750 0.1309 0.3047 0.2383 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.27254418 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399829.64229673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04985790 PAW double counting = 62687.11299661 -61069.24282656 entropy T*S EENTRO = -0.02410087 eigenvalues EBANDS = -2601.33228914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89119682 eV energy without entropy = -383.86709595 energy(sigma->0) = -383.88316320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.3318161E+01 (-0.1480453E+00) number of electron 674.0000015 magnetization 47.3128537 augmentation part 200.5576436 magnetization 32.2779432 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.759856 electrons x Angstroem Tr[quadrupol] -14397.785077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016891 eV added-field ion interaction 34.167960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99104E+00 rms(broyden)= 0.99101E+00 rms(prec ) = 0.11552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 1.8011 1.8011 0.8986 0.6875 0.6875 0.5517 0.3625 0.3625 0.1309 0.2449 0.2200 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.80325086 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399860.54910153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80114966 PAW double counting = 62544.04672082 -60923.11864397 entropy T*S EENTRO = -0.00324221 eigenvalues EBANDS = -2566.10440967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.20935825 eV energy without entropy = -387.20611604 energy(sigma->0) = -387.20827751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.2902658E+01 (-0.6718602E-01) number of electron 674.0000015 magnetization 44.6003341 augmentation part 200.4419265 magnetization 30.0835722 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.849458 electrons x Angstroem Tr[quadrupol] -14397.565637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021110 eV added-field ion interaction 30.593651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69085E+00 rms(broyden)= 0.69082E+00 rms(prec ) = 0.75328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6798 1.9709 1.9709 0.9331 0.6674 0.6674 0.7200 0.3775 0.3775 0.3691 0.1309 0.2379 0.2257 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.22472347 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399868.99213982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.58029010 PAW double counting = 62535.88133737 -60914.34069619 entropy T*S EENTRO = -0.00870965 eigenvalues EBANDS = -2555.37173942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.11201634 eV energy without entropy = -390.10330669 energy(sigma->0) = -390.10911313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.3598413E+01 (-0.6798810E-01) number of electron 674.0000015 magnetization 42.0663291 augmentation part 200.5031514 magnetization 28.3852894 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.937624 electrons x Angstroem Tr[quadrupol] -14396.421093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025719 eV added-field ion interaction 30.971505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70670E+00 rms(broyden)= 0.70668E+00 rms(prec ) = 0.78695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.1025 2.1025 0.8965 0.8965 0.7182 0.7182 0.5496 0.3759 0.3759 0.1309 0.3228 0.2388 0.2249 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.59796791 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399847.47726911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.00916403 PAW double counting = 62581.74664574 -60960.93127715 entropy T*S EENTRO = -0.01118034 eigenvalues EBANDS = -2577.55939806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.71042919 eV energy without entropy = -393.69924885 energy(sigma->0) = -393.70670241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.2358551E+01 (-0.6081094E-01) number of electron 674.0000015 magnetization 37.9526666 augmentation part 200.4618214 magnetization 25.1444692 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.924831 electrons x Angstroem Tr[quadrupol] -14397.116449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025022 eV added-field ion interaction 47.104957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69966E+00 rms(broyden)= 0.69964E+00 rms(prec ) = 0.79870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.3160 2.3160 1.0923 1.0923 0.7007 0.7007 0.5919 0.3713 0.3713 0.4126 0.1309 0.3118 0.2354 0.2232 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.73211695 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399845.38416130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.34818050 PAW double counting = 62563.51840949 -60942.95214788 entropy T*S EENTRO = -0.01197795 eigenvalues EBANDS = -2596.23431821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06898061 eV energy without entropy = -396.05700266 energy(sigma->0) = -396.06498796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) :-0.4044910E+01 (-0.1456892E+00) number of electron 674.0000015 magnetization 34.0232089 augmentation part 200.3755995 magnetization 22.7933279 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.870378 electrons x Angstroem Tr[quadrupol] -14397.716652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022162 eV added-field ion interaction 46.928304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68898E+00 rms(broyden)= 0.68897E+00 rms(prec ) = 0.77951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 3.0661 2.1729 1.2010 1.2010 0.6787 0.6787 0.5809 0.5809 0.3715 0.3715 0.1309 0.3479 0.1892 0.2268 0.2372 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.55832409 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399856.86682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.57181152 PAW double counting = 62488.92368698 -60868.01202527 entropy T*S EENTRO = -0.01466561 eigenvalues EBANDS = -2586.18911387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.11389046 eV energy without entropy = -400.09922486 energy(sigma->0) = -400.10900193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.3295956E+01 (-0.1184581E+00) number of electron 674.0000015 magnetization 28.8233369 augmentation part 200.2498563 magnetization 19.0043517 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.794117 electrons x Angstroem Tr[quadrupol] -14398.059912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018449 eV added-field ion interaction 38.077899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64639E+00 rms(broyden)= 0.64638E+00 rms(prec ) = 0.74461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 4.1140 2.1675 1.2730 1.2730 0.6690 0.6690 0.6922 0.6922 0.3730 0.3730 0.4038 0.1309 0.2945 0.2408 0.2237 0.1889 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.71163208 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399870.84237502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.32148727 PAW double counting = 62414.46019051 -60793.09740117 entropy T*S EENTRO = -0.01779098 eigenvalues EBANDS = -2564.86050718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.40984671 eV energy without entropy = -403.39205573 energy(sigma->0) = -403.40391638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12719 total energy-change (2. order) :-0.3932701E+01 (-0.1673955E+00) number of electron 674.0000015 magnetization 25.2392023 augmentation part 200.0871203 magnetization 17.5414568 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.635771 electrons x Angstroem Tr[quadrupol] -14398.791612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011825 eV added-field ion interaction 24.794510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73987E+00 rms(broyden)= 0.73986E+00 rms(prec ) = 0.90502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 4.6387 2.2419 1.3235 1.3235 0.6734 0.6734 0.7039 0.7039 0.4563 0.3728 0.3728 0.1309 0.2995 0.2995 0.2307 0.2252 0.1879 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.43486669 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399892.40689960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61208451 PAW double counting = 62316.30577252 -60694.42530751 entropy T*S EENTRO = -0.02494324 eigenvalues EBANDS = -2531.75303849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.34254733 eV energy without entropy = -407.31760409 energy(sigma->0) = -407.33423291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.1807173E+01 (-0.7177629E-01) number of electron 674.0000015 magnetization 24.0691393 augmentation part 199.9801677 magnetization 18.0470988 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.486410 electrons x Angstroem Tr[quadrupol] -14400.190015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006922 eV added-field ion interaction 17.518301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76019E+00 rms(broyden)= 0.76019E+00 rms(prec ) = 0.93655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 4.6413 2.2431 1.3240 1.3240 0.6734 0.6734 0.7036 0.7036 0.4562 0.3728 0.3728 0.1309 0.2995 0.2995 0.2306 0.2253 0.1879 0.1879 0.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.16356180 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399917.41181060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.32661068 PAW double counting = 62241.16479541 -60618.98579682 entropy T*S EENTRO = -0.01798489 eigenvalues EBANDS = -2500.30401334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14971996 eV energy without entropy = -409.13173508 energy(sigma->0) = -409.14372500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.2949483E+00 (-0.9381311E-02) number of electron 674.0000015 magnetization 23.4894313 augmentation part 199.9497273 magnetization 17.9746866 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.458049 electrons x Angstroem Tr[quadrupol] -14401.907080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006138 eV added-field ion interaction 35.629816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70574E+00 rms(broyden)= 0.70574E+00 rms(prec ) = 0.85780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7867 4.6771 2.2521 1.3267 1.3267 0.6646 0.6646 0.6900 0.6900 0.3624 0.3624 0.3727 0.3727 0.4347 0.1309 0.2881 0.2881 0.2321 0.2247 0.1889 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.27586035 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399928.43234872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09138850 PAW double counting = 62212.34201906 -60590.05117110 entropy T*S EENTRO = -0.01678539 eigenvalues EBANDS = -2507.56854875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44466825 eV energy without entropy = -409.42788287 energy(sigma->0) = -409.43907313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.3483703E+00 (-0.2919071E-02) number of electron 674.0000015 magnetization 22.6738877 augmentation part 199.9403823 magnetization 17.4345964 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.456749 electrons x Angstroem Tr[quadrupol] -14402.700852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006103 eV added-field ion interaction 45.068085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69011E+00 rms(broyden)= 0.69011E+00 rms(prec ) = 0.83185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7889 4.7219 2.2547 1.3260 1.3260 0.6566 0.6566 0.6636 0.6636 0.6914 0.6914 0.3726 0.3726 0.4337 0.1309 0.2969 0.2969 0.2318 0.2249 0.1898 0.1925 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.71416340 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399933.18951932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76970201 PAW double counting = 62200.44966511 -60578.13610169 entropy T*S EENTRO = -0.01639892 eigenvalues EBANDS = -2512.29946695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79303857 eV energy without entropy = -409.77663965 energy(sigma->0) = -409.78757226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.4386000E+00 (-0.2791974E-02) number of electron 674.0000015 magnetization 17.5864074 augmentation part 199.9293919 magnetization 12.6924643 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.370056 electrons x Angstroem Tr[quadrupol] -14402.116761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004006 eV added-field ion interaction 24.368818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73806E+00 rms(broyden)= 0.73806E+00 rms(prec ) = 0.91134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 6.1364 2.2904 1.5245 1.5245 1.3491 1.3491 0.6857 0.6857 0.7223 0.7223 0.5103 0.3724 0.3724 0.3262 0.3262 0.1309 0.2368 0.2368 0.2229 0.1896 0.1848 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.01699351 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399938.06703521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45241007 PAW double counting = 62186.16422064 -60563.84512380 entropy T*S EENTRO = -0.01316646 eigenvalues EBANDS = -2486.85485509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23163855 eV energy without entropy = -410.21847209 energy(sigma->0) = -410.22724973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14774 total energy-change (2. order) :-0.1160277E+01 (-0.4334813E-01) number of electron 674.0000015 magnetization 12.1941180 augmentation part 199.9132480 magnetization 9.2151785 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.157802 electrons x Angstroem Tr[quadrupol] -14404.086468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000728 eV added-field ion interaction 6.624962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67574E+00 rms(broyden)= 0.67573E+00 rms(prec ) = 0.82412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 7.9635 2.1904 2.0248 2.0248 1.3271 1.3271 0.6894 0.6894 0.7573 0.7573 0.5041 0.3724 0.3724 0.3967 0.3893 0.1309 0.3102 0.2462 0.2383 0.2236 0.1892 0.1839 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27641572 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399968.50922956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42095748 PAW double counting = 62116.66129380 -60494.40118074 entropy T*S EENTRO = -0.00704181 eigenvalues EBANDS = -2438.74804777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39191510 eV energy without entropy = -411.38487329 energy(sigma->0) = -411.38956783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15008 total energy-change (2. order) :-0.1589171E+01 (-0.3676480E-01) number of electron 674.0000015 magnetization 7.2595075 augmentation part 199.8874425 magnetization 5.5524300 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.024208 electrons x Angstroem Tr[quadrupol] -14406.982725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.727407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45134E+00 rms(broyden)= 0.45133E+00 rms(prec ) = 0.49366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 11.3561 2.4086 2.4086 2.0250 1.2690 1.2690 0.6906 0.6906 0.7822 0.7822 0.5713 0.5713 0.3723 0.3723 0.3624 0.1309 0.3138 0.2943 0.2385 0.2385 0.2237 0.1892 0.1835 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37957136 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400004.43034631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79618429 PAW double counting = 62083.29903944 -60461.14661464 entropy T*S EENTRO = 0.01274405 eigenvalues EBANDS = -2396.80658206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98108607 eV energy without entropy = -412.99383013 energy(sigma->0) = -412.98533409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14149 total energy-change (2. order) :-0.1463948E+01 (-0.1895088E-01) number of electron 674.0000015 magnetization 5.9775185 augmentation part 199.8850029 magnetization 5.0011937 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.090409 electrons x Angstroem Tr[quadrupol] -14409.470394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -5.683803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35527E+00 rms(broyden)= 0.35525E+00 rms(prec ) = 0.37584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 13.4514 2.3297 2.3297 2.0070 1.3099 1.3099 0.6912 0.6912 0.7821 0.7821 0.6339 0.5353 0.4618 0.3722 0.3722 0.3443 0.3197 0.1309 0.2442 0.2442 0.2243 0.2325 0.1892 0.1834 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96813967 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400035.07151965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34477914 PAW double counting = 62085.06977824 -60463.17479665 entropy T*S EENTRO = 0.00354084 eigenvalues EBANDS = -2359.49987376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44503438 eV energy without entropy = -414.44857522 energy(sigma->0) = -414.44621466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12347 total energy-change (2. order) :-0.6882405E+00 (-0.6337283E-02) number of electron 674.0000015 magnetization 5.5520890 augmentation part 199.8842724 magnetization 4.8402909 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.175538 electrons x Angstroem Tr[quadrupol] -14410.148559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000901 eV added-field ion interaction -7.369560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31717E+00 rms(broyden)= 0.31717E+00 rms(prec ) = 0.33991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 15.1532 2.1484 2.1484 2.0772 1.4981 1.4981 0.8512 0.8512 0.6904 0.6904 0.6764 0.5757 0.5757 0.3722 0.3722 0.3450 0.3450 0.1309 0.3022 0.2403 0.2403 0.2237 0.1892 0.1844 0.1817 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28172053 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400041.96693999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65407310 PAW double counting = 62089.54005205 -60467.76774417 entropy T*S EENTRO = 0.00774750 eigenvalues EBANDS = -2350.79710168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13327487 eV energy without entropy = -415.14102237 energy(sigma->0) = -415.13585737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12353 total energy-change (2. order) :-0.5044097E+00 (-0.7375166E-02) number of electron 674.0000015 magnetization 4.7725591 augmentation part 199.8901527 magnetization 4.0208128 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.205972 electrons x Angstroem Tr[quadrupol] -14410.227284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001241 eV added-field ion interaction -14.178101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27307E+00 rms(broyden)= 0.27307E+00 rms(prec ) = 0.29031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 17.0634 2.4321 2.4321 2.1581 1.5224 1.5224 0.9861 0.9861 0.6891 0.6891 0.6715 0.6715 0.5755 0.4803 0.3723 0.3723 0.3492 0.3159 0.1309 0.2746 0.2393 0.2393 0.2237 0.1892 0.1836 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.47284003 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400044.67293332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16552907 PAW double counting = 62087.50440343 -60465.69694080 entropy T*S EENTRO = 0.00412140 eigenvalues EBANDS = -2341.32962216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63768457 eV energy without entropy = -415.64180598 energy(sigma->0) = -415.63905837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12665 total energy-change (2. order) :-0.4391191E+00 (-0.8472154E-02) number of electron 674.0000015 magnetization 2.9956066 augmentation part 199.9007228 magnetization 2.3385806 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.235229 electrons x Angstroem Tr[quadrupol] -14410.707944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001619 eV added-field ion interaction -18.999348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26338E+00 rms(broyden)= 0.26338E+00 rms(prec ) = 0.30312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 19.3233 2.4948 2.4948 2.0359 1.5709 1.5709 1.1372 1.1372 0.6901 0.6901 0.7335 0.7335 0.5356 0.5356 0.3722 0.3722 0.1309 0.3402 0.3402 0.3112 0.2566 0.2401 0.2401 0.2237 0.1892 0.1836 0.1686 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.65121488 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400044.90784245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70173101 PAW double counting = 62097.80474974 -60476.05592465 entropy T*S EENTRO = 0.00562112 eigenvalues EBANDS = -2336.19127114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07680370 eV energy without entropy = -416.08242482 energy(sigma->0) = -416.07867741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.1007714E+00 (-0.3721645E-02) number of electron 674.0000015 magnetization 1.7833297 augmentation part 199.9561763 magnetization 1.4494544 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.279588 electrons x Angstroem Tr[quadrupol] -14411.184472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002287 eV added-field ion interaction -23.416404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24684E+00 rms(broyden)= 0.24684E+00 rms(prec ) = 0.30847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 21.2273 2.3156 2.3156 2.0184 2.0184 1.4416 1.2486 1.2486 0.6909 0.6909 0.7556 0.7556 0.5266 0.4954 0.4954 0.3722 0.3722 0.3597 0.1309 0.3304 0.2971 0.2236 0.2384 0.2437 0.2437 0.1892 0.1836 0.1701 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.23349147 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400037.87015412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44413823 PAW double counting = 62121.20619250 -60499.89713101 entropy T*S EENTRO = 0.00453495 eigenvalues EBANDS = -2338.21356494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17757514 eV energy without entropy = -416.18211008 energy(sigma->0) = -416.17908679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) : 0.5360013E-01 (-0.1692018E-02) number of electron 674.0000015 magnetization 1.3625271 augmentation part 200.0064581 magnetization 1.2860489 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.301790 electrons x Angstroem Tr[quadrupol] -14411.277777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002664 eV added-field ion interaction -24.375498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22562E+00 rms(broyden)= 0.22562E+00 rms(prec ) = 0.28475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 21.9704 2.3068 2.3068 2.2366 2.2366 1.2816 1.2816 1.2930 0.6910 0.6910 0.7750 0.7750 0.5979 0.5185 0.5185 0.3722 0.3722 0.3704 0.3447 0.1309 0.3058 0.2657 0.2398 0.2398 0.2236 0.2124 0.1892 0.1836 0.1705 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.27401971 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400028.21309031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35760975 PAW double counting = 62131.97663704 -60511.00628303 entropy T*S EENTRO = 0.00360612 eigenvalues EBANDS = -2346.43139207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12397501 eV energy without entropy = -416.12758113 energy(sigma->0) = -416.12517705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.1081995E+00 (-0.1029041E-02) number of electron 674.0000015 magnetization 1.4968280 augmentation part 200.0389815 magnetization 1.4974133 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.289456 electrons x Angstroem Tr[quadrupol] -14410.934119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -22.515656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19235E+00 rms(broyden)= 0.19235E+00 rms(prec ) = 0.24113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 21.9667 2.4010 2.4010 2.2729 2.2729 1.3041 1.3041 1.2620 0.8016 0.8016 0.6904 0.6904 0.6228 0.5612 0.5612 0.3722 0.3722 0.4441 0.3450 0.1309 0.3193 0.3000 0.2477 0.2410 0.2410 0.2237 0.1892 0.1835 0.1677 0.1703 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.13407456 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -400013.92640152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14493762 PAW double counting = 62141.89534346 -60521.14332984 entropy T*S EENTRO = 0.00412503 eigenvalues EBANDS = -2362.25584165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23217455 eV energy without entropy = -416.23629958 energy(sigma->0) = -416.23354956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11051 total energy-change (2. order) :-0.1961329E+00 (-0.1071143E-02) number of electron 674.0000015 magnetization 1.9126022 augmentation part 200.0640645 magnetization 1.8617726 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.238877 electrons x Angstroem Tr[quadrupol] -14410.144346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -18.581282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14924E+00 rms(broyden)= 0.14924E+00 rms(prec ) = 0.18616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 21.8660 2.4116 2.4116 2.2876 2.2876 1.3975 1.3975 1.2739 0.8795 0.8795 0.6898 0.6898 0.6525 0.6525 0.5385 0.5385 0.3722 0.3722 0.3586 0.3586 0.3152 0.1309 0.2874 0.2417 0.2417 0.2381 0.2236 0.1892 0.1837 0.1701 0.1701 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.06923056 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399991.88953758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85688517 PAW double counting = 62155.72962635 -60535.14046294 entropy T*S EENTRO = 0.00330695 eigenvalues EBANDS = -2387.97227378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42830747 eV energy without entropy = -416.43161442 energy(sigma->0) = -416.42940979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.1463449E+00 (-0.9675821E-03) number of electron 674.0000015 magnetization 1.7554088 augmentation part 200.0745703 magnetization 1.5876621 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.185481 electrons x Angstroem Tr[quadrupol] -14409.443986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001006 eV added-field ion interaction -9.447198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11617E+00 rms(broyden)= 0.11617E+00 rms(prec ) = 0.13911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 22.2470 2.4373 2.4373 2.2246 2.2246 1.4667 1.4667 1.2838 0.9235 0.9235 0.6899 0.6899 0.6471 0.6471 0.5048 0.5048 0.5052 0.3722 0.3722 0.3667 0.1309 0.3291 0.3086 0.2755 0.2236 0.2405 0.2405 0.2388 0.1892 0.1836 0.1701 0.1701 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20397711 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399968.02632287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64958084 PAW double counting = 62165.26578465 -60544.71906547 entropy T*S EENTRO = 0.00313344 eigenvalues EBANDS = -2420.86665784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57465235 eV energy without entropy = -416.57778580 energy(sigma->0) = -416.57569683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) :-0.8109318E-01 (-0.3376282E-03) number of electron 674.0000015 magnetization 1.2508966 augmentation part 200.0916808 magnetization 1.1020697 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.145011 electrons x Angstroem Tr[quadrupol] -14408.897888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000615 eV added-field ion interaction -8.683878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11325E+00 rms(broyden)= 0.11325E+00 rms(prec ) = 0.14100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 22.7879 2.6226 2.6226 2.1589 2.1589 1.4318 1.4318 1.3974 1.0288 1.0288 0.6906 0.6906 0.7238 0.7238 0.5535 0.5535 0.5409 0.3722 0.3722 0.4052 0.1309 0.3313 0.3313 0.3009 0.2713 0.2236 0.2401 0.2401 0.2367 0.1892 0.1837 0.1698 0.1698 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96768877 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399953.05720654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51014251 PAW double counting = 62163.63347972 -60543.10661280 entropy T*S EENTRO = 0.00292143 eigenvalues EBANDS = -2436.52107642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65574553 eV energy without entropy = -416.65866697 energy(sigma->0) = -416.65671934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11385 total energy-change (2. order) :-0.4030660E-01 (-0.5712199E-03) number of electron 674.0000015 magnetization 1.0563199 augmentation part 200.1205321 magnetization 0.9926725 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.097307 electrons x Angstroem Tr[quadrupol] -14408.169290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -6.117501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10414E+00 rms(broyden)= 0.10414E+00 rms(prec ) = 0.13246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 22.8955 2.7164 2.7164 2.1941 2.1941 1.6678 1.2872 1.2872 1.1929 1.1929 0.6905 0.6905 0.7596 0.7596 0.5479 0.5479 0.5014 0.5014 0.3722 0.3722 0.3438 0.3438 0.1309 0.3135 0.2817 0.2419 0.2419 0.2388 0.2240 0.2240 0.1892 0.1837 0.1699 0.1699 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53440402 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399930.60183028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37023987 PAW double counting = 62157.78478678 -60537.29732554 entropy T*S EENTRO = 0.00320702 eigenvalues EBANDS = -2461.40445179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69605213 eV energy without entropy = -416.69925916 energy(sigma->0) = -416.69712114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.5518778E-01 (-0.5674495E-03) number of electron 674.0000015 magnetization 1.3296250 augmentation part 200.1416491 magnetization 1.2788511 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.036749 electrons x Angstroem Tr[quadrupol] -14407.185955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.091060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80906E-01 rms(broyden)= 0.80905E-01 rms(prec ) = 0.10112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 22.6366 2.9134 2.9134 2.1718 2.1718 2.1362 1.3651 1.3651 1.1368 1.1368 0.6903 0.6903 0.7761 0.7761 0.5953 0.5953 0.5568 0.5568 0.3722 0.3722 0.3881 0.3478 0.3239 0.1309 0.2949 0.2700 0.2237 0.2403 0.2403 0.2366 0.1892 0.1837 0.1667 0.1697 0.1697 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56108289 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399904.62763606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22960665 PAW double counting = 62157.80205352 -60537.34513457 entropy T*S EENTRO = 0.00279564 eigenvalues EBANDS = -2491.28892577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75123991 eV energy without entropy = -416.75403556 energy(sigma->0) = -416.75217179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12777 total energy-change (2. order) :-0.1032487E+00 (-0.1285547E-02) number of electron 674.0000015 magnetization 1.5765368 augmentation part 200.1563946 magnetization 1.4201201 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.080588 electrons x Angstroem Tr[quadrupol] -14405.278062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 4.104651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45205E-01 rms(broyden)= 0.45199E-01 rms(prec ) = 0.48406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 22.3859 3.1555 3.1555 2.4991 2.1806 2.1806 1.3037 1.3037 1.2683 1.2683 0.6903 0.6903 0.7163 0.7163 0.6869 0.6869 0.5869 0.5869 0.4985 0.3722 0.3722 0.3512 0.3512 0.1309 0.3146 0.2978 0.2650 0.2236 0.2398 0.2398 0.2375 0.1892 0.1837 0.1664 0.1694 0.1694 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75664318 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399861.78230832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03806174 PAW double counting = 62167.89876015 -60547.45594590 entropy T*S EENTRO = 0.00266517 eigenvalues EBANDS = -2540.22728246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85448866 eV energy without entropy = -416.85715383 energy(sigma->0) = -416.85537705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12795 total energy-change (2. order) : 0.9389140E-02 (-0.1288615E-02) number of electron 674.0000015 magnetization 1.1938477 augmentation part 200.1670746 magnetization 0.9401104 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.204755 electrons x Angstroem Tr[quadrupol] -14403.143941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001226 eV added-field ion interaction 9.207088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61831E-01 rms(broyden)= 0.61826E-01 rms(prec ) = 0.69591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 22.5299 4.0813 2.6667 2.6667 2.2420 2.2420 1.7881 1.2721 1.2721 1.1819 0.6903 0.6903 0.7755 0.7755 0.7884 0.5822 0.5822 0.5834 0.5834 0.3722 0.3722 0.3802 0.3509 0.1309 0.3266 0.3168 0.2875 0.2611 0.2236 0.2403 0.2403 0.2368 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85804354 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399816.11669945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97085763 PAW double counting = 62182.29773798 -60561.87961150 entropy T*S EENTRO = 0.00261753 eigenvalues EBANDS = -2590.89296303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84509952 eV energy without entropy = -416.84771705 energy(sigma->0) = -416.84597203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.1379847E-01 (-0.3526614E-03) number of electron 674.0000015 magnetization 0.8238316 augmentation part 200.1791475 magnetization 0.6292378 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.257729 electrons x Angstroem Tr[quadrupol] -14402.084072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001943 eV added-field ion interaction 10.820179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49277E-01 rms(broyden)= 0.49275E-01 rms(prec ) = 0.55894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 22.7584 4.8877 2.6101 2.6101 2.2847 2.2847 2.2028 1.3149 1.3149 1.0661 0.6903 0.6903 0.8332 0.8332 0.8326 0.6898 0.5796 0.5796 0.5420 0.5420 0.3722 0.3722 0.3690 0.3574 0.1309 0.3198 0.2956 0.2829 0.2560 0.2236 0.2401 0.2401 0.2369 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47041815 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399792.74943623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90152094 PAW double counting = 62187.02624021 -60566.64134890 entropy T*S EENTRO = 0.00247254 eigenvalues EBANDS = -2615.78368248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85889799 eV energy without entropy = -416.86137053 energy(sigma->0) = -416.85972217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11011 total energy-change (2. order) :-0.7415154E-01 (-0.2557746E-03) number of electron 674.0000015 magnetization 0.5195251 augmentation part 200.1868079 magnetization 0.3941421 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.283809 electrons x Angstroem Tr[quadrupol] -14401.499158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002356 eV added-field ion interaction 11.068307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35836E-01 rms(broyden)= 0.35836E-01 rms(prec ) = 0.38532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 22.9873 6.7152 2.5103 2.5103 2.5045 2.2941 2.2941 1.3633 1.3633 1.1186 1.1186 0.8387 0.8387 0.6903 0.6903 0.6986 0.5908 0.5908 0.5722 0.5722 0.3722 0.3722 0.4075 0.3484 0.3484 0.1309 0.3171 0.2960 0.2725 0.2236 0.2494 0.2403 0.2403 0.2372 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71813231 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399780.44560589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79511947 PAW double counting = 62190.35111157 -60570.01113202 entropy T*S EENTRO = 0.00229129 eigenvalues EBANDS = -2628.25788404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93304952 eV energy without entropy = -416.93534081 energy(sigma->0) = -416.93381329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12039 total energy-change (2. order) :-0.1341623E+00 (-0.5748539E-03) number of electron 674.0000015 magnetization 0.1974045 augmentation part 200.1924907 magnetization 0.1216512 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.329555 electrons x Angstroem Tr[quadrupol] -14400.530936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003177 eV added-field ion interaction 11.869098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29471E-01 rms(broyden)= 0.29469E-01 rms(prec ) = 0.31538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 23.4094 7.8885 2.6750 2.6750 2.2711 2.2711 2.2693 1.3354 1.3354 1.2952 1.2952 0.6903 0.6903 0.8495 0.8495 0.6127 0.6127 0.6498 0.6498 0.5748 0.5748 0.3722 0.3722 0.3793 0.1309 0.3537 0.3353 0.3158 0.2931 0.2704 0.2236 0.2477 0.2402 0.2402 0.2369 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.51810259 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399761.21621544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63163777 PAW double counting = 62197.59371677 -60577.30989733 entropy T*S EENTRO = 0.00214429 eigenvalues EBANDS = -2648.20161824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06721180 eV energy without entropy = -417.06935608 energy(sigma->0) = -417.06792656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11663 total energy-change (2. order) :-0.9036815E-01 (-0.4215059E-03) number of electron 674.0000015 magnetization -0.0837808 augmentation part 200.1924503 magnetization -0.0984999 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.333087 electrons x Angstroem Tr[quadrupol] -14400.179599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003246 eV added-field ion interaction 11.996308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26253E-01 rms(broyden)= 0.26252E-01 rms(prec ) = 0.29455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 23.6901 8.2335 2.8767 2.8767 2.2622 2.2622 1.8117 1.8117 1.3906 1.3120 1.3120 0.8762 0.8762 0.6903 0.6903 0.7454 0.7454 0.6054 0.6054 0.5630 0.5630 0.3722 0.3722 0.4138 0.3564 0.3564 0.1309 0.3198 0.3198 0.2916 0.2701 0.2236 0.2466 0.2403 0.2403 0.2370 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.64524459 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399754.09937599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53125235 PAW double counting = 62196.00102003 -60575.71962967 entropy T*S EENTRO = 0.00199702 eigenvalues EBANDS = -2655.43300606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15757994 eV energy without entropy = -417.15957696 energy(sigma->0) = -417.15824562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.4010656E-01 (-0.2318668E-03) number of electron 674.0000015 magnetization -0.1044652 augmentation part 200.1891460 magnetization -0.0610374 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.310100 electrons x Angstroem Tr[quadrupol] -14400.233810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002813 eV added-field ion interaction 11.168413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23142E-01 rms(broyden)= 0.23141E-01 rms(prec ) = 0.27929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.7021 8.2703 2.9997 2.9997 2.2732 2.2732 2.0728 2.0728 1.3223 1.3223 1.2690 0.9261 0.9261 0.6903 0.6903 0.7593 0.7593 0.6109 0.6109 0.5520 0.5520 0.5316 0.3722 0.3722 0.3903 0.3497 0.3497 0.1309 0.3226 0.2957 0.2957 0.2684 0.2236 0.2468 0.2403 0.2403 0.2369 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.81778154 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399755.93398838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49656281 PAW double counting = 62190.04601055 -60569.73802350 entropy T*S EENTRO = 0.00225655 eigenvalues EBANDS = -2652.80320385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19768650 eV energy without entropy = -417.19994305 energy(sigma->0) = -417.19843869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.1498870E-01 (-0.5697789E-04) number of electron 674.0000015 magnetization -0.0660249 augmentation part 200.1837465 magnetization -0.0192224 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.294755 electrons x Angstroem Tr[quadrupol] -14400.320518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002542 eV added-field ion interaction 10.615738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19905E-01 rms(broyden)= 0.19904E-01 rms(prec ) = 0.24862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 23.6415 8.4781 3.0071 3.0071 2.2770 2.2770 2.2973 2.2973 1.3304 1.3304 1.2976 0.9661 0.9661 0.6903 0.6903 0.7553 0.7553 0.6243 0.6243 0.5689 0.5689 0.5252 0.5252 0.3722 0.3722 0.3809 0.3469 0.3469 0.1309 0.3130 0.2974 0.2809 0.2682 0.2236 0.2460 0.2403 0.2403 0.2370 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26537828 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399759.18697982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49707138 PAW double counting = 62187.29336305 -60566.95883015 entropy T*S EENTRO = 0.00230626 eigenvalues EBANDS = -2649.03990200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21267521 eV energy without entropy = -417.21498147 energy(sigma->0) = -417.21344396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.1930441E-01 (-0.4441080E-04) number of electron 674.0000015 magnetization 0.0587857 augmentation part 200.1791496 magnetization 0.0946761 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.283969 electrons x Angstroem Tr[quadrupol] -14400.362475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002359 eV added-field ion interaction 10.227303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16053E-01 rms(broyden)= 0.16053E-01 rms(prec ) = 0.20709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 23.6503 8.3179 2.8953 2.3795 2.3795 2.3572 2.3572 1.2478 1.2478 1.1381 1.1381 0.7844 0.7844 0.5940 0.5940 0.6174 0.5584 0.5584 0.4917 0.4917 0.4037 0.3938 0.3501 0.3247 0.3247 0.3140 0.2887 0.1519 0.1980 0.1856 0.1737 0.1674 0.1674 0.1701 0.2717 0.2589 0.2292 0.2464 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87712597 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399761.57860490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49161355 PAW double counting = 62186.19268088 -60565.84247511 entropy T*S EENTRO = 0.00235938 eigenvalues EBANDS = -2646.28959718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23197962 eV energy without entropy = -417.23433900 energy(sigma->0) = -417.23276608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.4629768E-02 (-0.8924884E-04) number of electron 674.0000015 magnetization 0.0748469 augmentation part 200.1698740 magnetization 0.0804322 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.258813 electrons x Angstroem Tr[quadrupol] -14400.637880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001960 eV added-field ion interaction 10.093464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11812E-01 rms(broyden)= 0.11810E-01 rms(prec ) = 0.16211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 23.5706 9.2649 2.8845 2.3873 2.3873 2.4669 2.4669 1.3800 1.3800 1.1702 1.1702 0.7750 0.7750 0.6208 0.6208 0.6208 0.5017 0.5017 0.5554 0.5554 0.4669 0.3967 0.3772 0.3499 0.1535 0.3162 0.3162 0.1679 0.1679 0.1718 0.1697 0.1857 0.1982 0.3079 0.2897 0.2712 0.2294 0.2534 0.2391 0.2391 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.74368663 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399769.15205178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51449235 PAW double counting = 62180.78108427 -60560.37393384 entropy T*S EENTRO = 0.00240620 eigenvalues EBANDS = -2638.66721101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23660939 eV energy without entropy = -417.23901559 energy(sigma->0) = -417.23741146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.3464411E-01 (-0.3124074E-04) number of electron 674.0000015 magnetization 0.0522803 augmentation part 200.1678204 magnetization 0.0487394 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.251850 electrons x Angstroem Tr[quadrupol] -14400.664661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001856 eV added-field ion interaction 10.573355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10256E-01 rms(broyden)= 0.10256E-01 rms(prec ) = 0.14669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 23.5574 10.1171 2.8032 2.6190 2.6190 2.3818 2.3818 1.5357 1.5357 1.2116 1.2116 0.7937 0.7937 0.6171 0.6171 0.6439 0.6439 0.5072 0.5072 0.5314 0.5314 0.3966 0.3966 0.3643 0.3256 0.3256 0.1518 0.1971 0.1856 0.1679 0.1679 0.1722 0.1698 0.3204 0.3048 0.2879 0.2707 0.2294 0.2394 0.2394 0.2514 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.22368165 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399769.69440411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48301464 PAW double counting = 62181.73225059 -60561.33026126 entropy T*S EENTRO = 0.00237627 eigenvalues EBANDS = -2638.60282905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27125350 eV energy without entropy = -417.27362977 energy(sigma->0) = -417.27204559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.3100807E-01 (-0.2595818E-04) number of electron 674.0000015 magnetization 0.0210388 augmentation part 200.1676761 magnetization 0.0172693 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.242154 electrons x Angstroem Tr[quadrupol] -14400.741093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001715 eV added-field ion interaction 10.888787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81372E-02 rms(broyden)= 0.81370E-02 rms(prec ) = 0.11885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 23.5888 10.6297 2.8330 2.8330 2.3883 2.3883 2.6593 1.6553 1.6553 1.1929 1.1929 0.8066 0.8066 0.7743 0.6280 0.6280 0.6654 0.4958 0.4958 0.5447 0.5447 0.4983 0.4281 0.3901 0.3515 0.1484 0.1968 0.1857 0.1679 0.1679 0.1726 0.1699 0.3222 0.3222 0.3208 0.2888 0.2811 0.2708 0.2295 0.2393 0.2393 0.2489 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.53925348 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399770.84335632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45259974 PAW double counting = 62181.85689312 -60561.46133007 entropy T*S EENTRO = 0.00238749 eigenvalues EBANDS = -2637.76362679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30226157 eV energy without entropy = -417.30464906 energy(sigma->0) = -417.30305740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) :-0.1008893E-01 (-0.1657941E-04) number of electron 674.0000015 magnetization -0.0057465 augmentation part 200.1686114 magnetization -0.0059324 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.234196 electrons x Angstroem Tr[quadrupol] -14400.826664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001605 eV added-field ion interaction 11.229671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57217E-02 rms(broyden)= 0.57215E-02 rms(prec ) = 0.85142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 23.6274 11.0437 3.5136 3.0170 2.3920 2.3920 2.1456 2.1456 1.4512 1.1858 1.1858 1.0668 0.8187 0.8187 0.7142 0.6261 0.6261 0.4980 0.4980 0.5941 0.5484 0.5484 0.4491 0.3935 0.3731 0.1507 0.3520 0.1680 0.1680 0.1725 0.1700 0.1857 0.1977 0.3169 0.3169 0.3117 0.2909 0.2735 0.2675 0.2295 0.2393 0.2393 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.88024788 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399772.07186939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44281604 PAW double counting = 62180.90567945 -60560.51136591 entropy T*S EENTRO = 0.00239904 eigenvalues EBANDS = -2636.87517539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31235049 eV energy without entropy = -417.31474953 energy(sigma->0) = -417.31315017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9546 total energy-change (2. order) :-0.2518351E-02 (-0.1089308E-04) number of electron 674.0000015 magnetization -0.0192540 augmentation part 200.1695054 magnetization -0.0151746 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.227836 electrons x Angstroem Tr[quadrupol] -14401.135709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction 15.683142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30090E-02 rms(broyden)= 0.30086E-02 rms(prec ) = 0.39850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 19.3723 9.3825 2.3919 2.3919 2.6640 2.6640 2.1716 1.9053 1.1089 1.1089 0.9692 0.9692 0.8352 0.6045 0.6045 0.6806 0.6806 0.6275 0.5892 0.0655 0.4179 0.4179 0.4012 0.3722 0.3471 0.2042 0.1852 0.1669 0.1686 0.1723 0.1714 0.3119 0.3119 0.2928 0.2731 0.2679 0.2395 0.2395 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.33380548 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399773.66615904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44200913 PAW double counting = 62180.11299959 -60559.71939736 entropy T*S EENTRO = 0.00242622 eigenvalues EBANDS = -2639.73547065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31486884 eV energy without entropy = -417.31729506 energy(sigma->0) = -417.31567758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8048 total energy-change (2. order) : 0.5579362E-03 (-0.3658749E-05) number of electron 674.0000015 magnetization -0.0021905 augmentation part 200.1697935 magnetization 0.0053061 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.228142 electrons x Angstroem Tr[quadrupol] -14401.105242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction 14.342861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36815E-02 rms(broyden)= 0.36812E-02 rms(prec ) = 0.45707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 19.9237 10.2206 2.4005 2.4005 2.6650 2.6650 2.1721 1.9203 1.0740 1.0740 1.0564 0.9542 0.9542 0.5940 0.5940 0.6912 0.6324 0.6324 0.6313 0.0301 0.4517 0.4517 0.3956 0.3884 0.3576 0.1667 0.1683 0.1703 0.1703 0.1840 0.2042 0.3372 0.3119 0.3119 0.2908 0.2730 0.2674 0.2396 0.2396 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99352073 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399774.29816468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44291216 PAW double counting = 62181.10982738 -60560.72254580 entropy T*S EENTRO = 0.00240585 eigenvalues EBANDS = -2637.75718434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31431091 eV energy without entropy = -417.31671676 energy(sigma->0) = -417.31511286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6842 total energy-change (2. order) :-0.6797517E-03 (-0.1501407E-05) number of electron 674.0000015 magnetization 0.0131349 augmentation part 200.1693540 magnetization 0.0164206 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.227297 electrons x Angstroem Tr[quadrupol] -14401.137632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction 14.967886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22719E-02 rms(broyden)= 0.22718E-02 rms(prec ) = 0.28143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 20.0672 10.5781 2.3833 2.3833 2.6836 2.6836 2.1826 1.9232 1.3655 1.0558 1.0558 1.0073 1.0073 0.6839 0.6839 0.6980 0.5904 0.5904 0.6258 0.5765 0.0567 0.4446 0.3967 0.3894 0.3894 0.3608 0.1995 0.1844 0.1675 0.1675 0.1704 0.1704 0.3148 0.3148 0.2908 0.2908 0.2730 0.2673 0.2393 0.2393 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.61855641 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399774.44312572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44378152 PAW double counting = 62181.26205482 -60560.87304537 entropy T*S EENTRO = 0.00238700 eigenvalues EBANDS = -2638.24051711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31499066 eV energy without entropy = -417.31737766 energy(sigma->0) = -417.31578633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7019 total energy-change (2. order) :-0.4681237E-03 (-0.1533534E-05) number of electron 674.0000015 magnetization 0.0141513 augmentation part 200.1690308 magnetization 0.0135818 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.226005 electrons x Angstroem Tr[quadrupol] -14401.007204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction 12.185533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13571E-02 rms(broyden)= 0.13568E-02 rms(prec ) = 0.15087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 20.0523 10.8323 2.3743 2.3743 2.7043 2.7043 2.1943 1.9024 1.7322 1.1114 1.1114 0.9487 0.9487 0.8870 0.6911 0.6911 0.5934 0.5934 0.6244 0.6138 0.0755 0.4518 0.4518 0.4047 0.3965 0.3628 0.1671 0.1680 0.1709 0.1709 0.1848 0.1987 0.3387 0.3152 0.3152 0.2910 0.2730 0.2694 0.2392 0.2392 0.2512 0.2440 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.83622062 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399774.81685713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44533583 PAW double counting = 62181.34771407 -60560.95694469 entropy T*S EENTRO = 0.00240397 eigenvalues EBANDS = -2635.08824924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31545878 eV energy without entropy = -417.31786275 energy(sigma->0) = -417.31626011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6577 total energy-change (2. order) :-0.6030371E-03 (-0.8169849E-06) number of electron 674.0000015 magnetization 0.0069956 augmentation part 200.1689078 magnetization 0.0055687 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.225029 electrons x Angstroem Tr[quadrupol] -14400.979633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 11.461527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93195E-03 rms(broyden)= 0.93162E-03 rms(prec ) = 0.10451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 20.3412 10.9405 2.4201 2.4201 2.8900 2.6091 2.2177 1.9379 1.9379 1.1328 1.1328 1.1098 0.9320 0.9320 0.5944 0.5944 0.6619 0.6619 0.6421 0.6421 0.5450 0.4965 0.0807 0.4206 0.4008 0.3769 0.3574 0.1675 0.1675 0.1708 0.1708 0.1848 0.1979 0.3127 0.3127 0.3216 0.2911 0.2730 0.2682 0.2389 0.2389 0.2435 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11222778 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399775.06827720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44550606 PAW double counting = 62181.36362852 -60560.97212809 entropy T*S EENTRO = 0.00239586 eigenvalues EBANDS = -2634.11433254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31606182 eV energy without entropy = -417.31845768 energy(sigma->0) = -417.31686044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5808 total energy-change (2. order) :-0.5770302E-03 (-0.4605774E-06) number of electron 674.0000015 magnetization 0.0036373 augmentation part 200.1689276 magnetization 0.0032906 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.223996 electrons x Angstroem Tr[quadrupol] -14400.987076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction 11.408934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83624E-03 rms(broyden)= 0.83591E-03 rms(prec ) = 0.10794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 14.1105 10.1906 3.0867 2.3917 1.9157 1.9157 2.0699 1.7434 1.3318 1.3318 1.1365 0.7707 0.7707 0.5830 0.5830 0.7084 0.7084 0.6475 0.0726 0.4849 0.4460 0.4128 0.3916 0.3658 0.1844 0.1719 0.1712 0.1665 0.1676 0.3343 0.3158 0.3057 0.2956 0.2305 0.2726 0.2673 0.2430 0.2430 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05964796 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399775.28425937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44499785 PAW double counting = 62181.40058474 -60561.00966698 entropy T*S EENTRO = 0.00238622 eigenvalues EBANDS = -2633.84524706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31663885 eV energy without entropy = -417.31902507 energy(sigma->0) = -417.31743426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4353 total energy-change (2. order) :-0.2453884E-03 (-0.2013555E-06) number of electron 674.0000015 magnetization -0.0032640 augmentation part 200.1688585 magnetization -0.0031306 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.223257 electrons x Angstroem Tr[quadrupol] -14400.993627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction 11.371301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85230E-03 rms(broyden)= 0.85197E-03 rms(prec ) = 0.11898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 14.2295 10.1469 3.4448 2.2546 2.2546 1.9128 1.9128 1.7767 1.4001 1.2771 1.0493 1.0493 0.9474 0.5904 0.5904 0.6951 0.6951 0.6572 0.6014 0.4848 0.0729 0.4343 0.4036 0.3888 0.3594 0.1841 0.1714 0.1714 0.1678 0.1665 0.3137 0.3202 0.2963 0.2228 0.2734 0.2682 0.2600 0.2431 0.2431 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.02202426 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399775.48240680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44500016 PAW double counting = 62181.48699219 -60561.09672027 entropy T*S EENTRO = 0.00239120 eigenvalues EBANDS = -2633.60908276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31688424 eV energy without entropy = -417.31927544 energy(sigma->0) = -417.31768131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5407 total energy-change (2. order) :-0.2846507E-03 (-0.3155101E-06) number of electron 674.0000015 magnetization -0.0025654 augmentation part 200.1690310 magnetization -0.0011295 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.222085 electrons x Angstroem Tr[quadrupol] -14401.040074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction 11.974223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70836E-03 rms(broyden)= 0.70798E-03 rms(prec ) = 0.94714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 14.3433 10.1473 3.7483 2.3245 2.3245 1.8573 1.8573 1.7852 1.3378 1.3378 1.1996 1.1044 0.8128 0.8128 0.6244 0.6244 0.6923 0.6923 0.6268 0.4895 0.4895 0.0717 0.4062 0.3959 0.3801 0.3594 0.1842 0.1714 0.1714 0.1665 0.1677 0.3143 0.3186 0.2962 0.2173 0.2731 0.2676 0.2437 0.2437 0.2439 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.62496227 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399775.76307150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44488557 PAW double counting = 62181.41811381 -60561.02821204 entropy T*S EENTRO = 0.00239207 eigenvalues EBANDS = -2633.93115686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31716889 eV energy without entropy = -417.31956096 energy(sigma->0) = -417.31796625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.5759911E-04 (-0.9412346E-07) number of electron 674.0000015 magnetization 0.0002685 augmentation part 200.1690103 magnetization 0.0013846 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.221371 electrons x Angstroem Tr[quadrupol] -14401.083251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction 12.596186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55640E-03 rms(broyden)= 0.55594E-03 rms(prec ) = 0.75892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 14.4197 10.3492 4.0649 2.3802 2.3802 1.8115 1.8115 1.7905 1.3963 1.3518 1.3518 1.0904 0.8567 0.8567 0.6447 0.6447 0.7020 0.7020 0.6633 0.6121 0.0723 0.4658 0.4658 0.4061 0.3925 0.3708 0.3603 0.1842 0.1714 0.1714 0.1664 0.1677 0.3146 0.3177 0.2962 0.2150 0.2730 0.2676 0.2429 0.2429 0.2457 0.2457 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.24693459 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399775.99844917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44536991 PAW double counting = 62181.39462953 -60561.00446105 entropy T*S EENTRO = 0.00239566 eigenvalues EBANDS = -2634.31856374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31722649 eV energy without entropy = -417.31962215 energy(sigma->0) = -417.31802504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.4471109E-04 (-0.8812513E-07) number of electron 674.0000015 magnetization 0.0004613 augmentation part 200.1689675 magnetization 0.0008627 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.220662 electrons x Angstroem Tr[quadrupol] -14401.128382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction 13.214238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24810E-03 rms(broyden)= 0.24704E-03 rms(prec ) = 0.32971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 14.4286 10.3988 4.3827 2.4869 2.4869 1.8141 1.8141 1.7925 1.6142 1.3573 1.3573 1.0846 0.9473 0.9473 0.6205 0.6205 0.7220 0.7220 0.6739 0.6739 0.6035 0.0726 0.4634 0.4429 0.4021 0.3799 0.3597 0.3471 0.1842 0.1713 0.1713 0.1665 0.1676 0.3146 0.3177 0.2963 0.2152 0.2731 0.2677 0.2433 0.2433 0.2457 0.2457 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.86499527 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.28983054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44602093 PAW double counting = 62181.44056648 -60561.05055989 entropy T*S EENTRO = 0.00239510 eigenvalues EBANDS = -2634.64577633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31727120 eV energy without entropy = -417.31966630 energy(sigma->0) = -417.31806957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3277 total energy-change (2. order) :-0.5776296E-04 (-0.5628053E-07) number of electron 674.0000015 magnetization 0.0002281 augmentation part 200.1689595 magnetization 0.0005087 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.220199 electrons x Angstroem Tr[quadrupol] -14401.168871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction 13.843501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15997E-03 rms(broyden)= 0.15836E-03 rms(prec ) = 0.20291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 11.4620 7.0143 4.5829 2.6404 2.2974 1.8845 1.8845 1.6452 1.6452 1.1415 1.1415 0.8963 0.7935 0.5762 0.5762 0.7009 0.7009 0.6823 0.6518 0.0744 0.4797 0.4468 0.4004 0.3881 0.3670 0.1783 0.1663 0.1679 0.1699 0.3388 0.3198 0.3198 0.2935 0.2158 0.2733 0.2683 0.2388 0.2555 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49426427 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.46984286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44631088 PAW double counting = 62181.46271449 -60561.07289546 entropy T*S EENTRO = 0.00239569 eigenvalues EBANDS = -2635.09519376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31732896 eV energy without entropy = -417.31972465 energy(sigma->0) = -417.31812753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) :-0.5556663E-04 (-0.4541006E-07) number of electron 674.0000015 magnetization -0.0003876 augmentation part 200.1689465 magnetization -0.0001314 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.219895 electrons x Angstroem Tr[quadrupol] -14401.206717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction 14.480452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11426E-03 rms(broyden)= 0.11199E-03 rms(prec ) = 0.14316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 11.5000 6.6700 5.2382 3.0231 2.2773 1.9097 1.9097 1.7167 1.7167 1.2416 1.2416 0.9933 0.8257 0.7612 0.5750 0.5750 0.6908 0.6908 0.6504 0.5927 0.0761 0.4484 0.4072 0.1785 0.1663 0.1679 0.1700 0.3888 0.3714 0.3643 0.3302 0.3208 0.3177 0.2934 0.2157 0.2733 0.2683 0.2388 0.2556 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.13121936 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.59363724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44648881 PAW double counting = 62181.48295133 -60561.09322705 entropy T*S EENTRO = 0.00239483 eigenvalues EBANDS = -2635.60849236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31738453 eV energy without entropy = -417.31977936 energy(sigma->0) = -417.31818281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2964 total energy-change (2. order) :-0.4076496E-04 (-0.4070342E-07) number of electron 674.0000015 magnetization -0.0006458 augmentation part 200.1689452 magnetization -0.0003055 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.219711 electrons x Angstroem Tr[quadrupol] -14401.242842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001412 eV added-field ion interaction 15.123869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87349E-04 rms(broyden)= 0.84366E-04 rms(prec ) = 0.94010E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 11.5881 6.4641 5.4703 3.1613 2.2768 2.0049 1.9357 1.7092 1.7092 1.3579 1.3579 1.0258 0.8505 0.7963 0.5738 0.5738 0.6763 0.6763 0.6772 0.6264 0.0742 0.5309 0.4450 0.1773 0.1662 0.1678 0.1698 0.4013 0.3877 0.3646 0.2156 0.2388 0.2457 0.2463 0.2552 0.2683 0.2734 0.2935 0.3451 0.3140 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.77463902 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.67496906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44656615 PAW double counting = 62181.47246368 -60561.08275455 entropy T*S EENTRO = 0.00239500 eigenvalues EBANDS = -2636.17068331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31742530 eV energy without entropy = -417.31982030 energy(sigma->0) = -417.31822363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.1993043E-04 (-0.1726588E-07) number of electron 674.0000015 magnetization -0.0000745 augmentation part 200.1689474 magnetization 0.0002556 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.219643 electrons x Angstroem Tr[quadrupol] -14401.276860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 15.774512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88868E-04 rms(broyden)= 0.85940E-04 rms(prec ) = 0.94427E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 11.5881 6.5333 5.6912 3.2909 2.3712 2.1295 1.9034 1.7215 1.6174 1.6174 1.2744 0.9668 0.9668 0.8190 0.5823 0.5823 0.7028 0.7028 0.6914 0.6557 0.0734 0.5698 0.4555 0.1763 0.1662 0.1698 0.1676 0.4051 0.3877 0.3749 0.3634 0.2141 0.3291 0.3206 0.3188 0.2934 0.2327 0.2387 0.2734 0.2684 0.2469 0.2531 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42528267 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.70108979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44658317 PAW double counting = 62181.45944260 -60561.06968282 entropy T*S EENTRO = 0.00239506 eigenvalues EBANDS = -2636.79529390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31744523 eV energy without entropy = -417.31984028 energy(sigma->0) = -417.31824358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.8732604E-05 (-0.1166073E-07) number of electron 674.0000015 magnetization -0.0000745 augmentation part 200.1689474 magnetization 0.0002556 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.219638 electrons x Angstroem Tr[quadrupol] -14401.277404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 15.774120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42489021 Ewald energy TEWEN = 349948.96428447 -Hartree energ DENC = -399776.72493342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44665075 PAW double counting = 62181.45560993 -60561.06578215 entropy T*S EENTRO = 0.00239464 eigenvalues EBANDS = -2636.77120171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31745396 eV energy without entropy = -417.31984860 energy(sigma->0) = -417.31825217 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0217 2 -74.0204 3 -74.0225 4 -74.0181 5 -74.0168 6 -74.0007 7 -74.0185 8 -74.0165 9 -74.0019 10 -74.0170 11 -74.0188 12 -74.0180 13 -74.0013 14 -74.0160 15 -74.0163 16 -74.0007 17 -74.5263 18 -74.5189 19 -74.5269 20 -74.5108 21 -74.5245 22 -74.5117 23 -74.5203 24 -74.4904 25 -74.5253 26 -74.5281 27 -74.5126 28 -74.4972 29 -74.5401 30 -74.5347 31 -74.4930 32 -74.5356 33 -74.4942 34 -74.4856 35 -74.5071 36 -74.4972 37 -74.4946 38 -74.5002 39 -74.5008 40 -74.4945 41 -74.4950 42 -74.5043 43 -74.5014 44 -74.5002 45 -74.4986 46 -74.5042 47 -74.5006 48 -74.4922 49 -74.0397 50 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67036 E6 (eV) : -19.9034 E8 (eV) : -17.7670 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385541.57058384767.50059************ -206.36753 345.10581 159.68016 Hartree395678.81837395080.21835************ -78.53728 227.27647 188.15715 E(xc) -2991.58412 -2992.33221 -3010.96564 -0.51603 0.44166 -0.18230 Local ************************799166.50127 256.79741 -564.44983 -358.58754 n-local 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vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.409E+00 -.128E+00 0.287E+04 0.415E+00 0.132E+00 -.287E+04 -.117E-01 0.320E-02 -.115E+01 -.640E-03 -.885E-03 0.979E-03 -.118E+00 -.118E+00 0.287E+04 0.116E+00 0.128E+00 -.287E+04 0.916E-03 -.128E-01 -.114E+01 0.274E-03 -.314E-03 0.637E-03 -.466E+00 -.528E+00 0.287E+04 0.459E+00 0.529E+00 -.287E+04 0.107E-01 0.675E-02 -.115E+01 0.855E-03 -.947E-03 0.941E-03 -.178E+00 -.494E+00 0.287E+04 0.175E+00 0.499E+00 -.287E+04 0.101E-02 -.209E-02 -.120E+01 0.180E-03 0.355E-03 0.511E-03 -.341E+00 -.363E-01 0.287E+04 0.338E+00 0.158E-01 -.287E+04 -.635E-02 0.176E-01 -.116E+01 -.122E-02 -.311E-03 0.108E-02 -.815E+00 -.173E+00 0.287E+04 0.754E+00 0.148E+00 -.287E+04 0.401E-01 0.181E-01 -.120E+01 -.598E-03 0.115E-02 0.126E-02 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-.187E+01 -.656E-04 -.185E-03 -.586E-03 ----------------------------------------------------------------------------------------------- -.134E+02 0.111E+01 0.354E+02 -.114E-12 0.313E-12 -.107E-10 0.134E+02 -.111E+01 -.355E+02 -.224E-03 -.612E-03 0.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08661 6.40109 29.04903 -0.007132 0.006738 -0.191111 9.70086 8.80128 29.04898 -0.001553 -0.003368 -0.193374 8.31511 6.40110 29.04903 0.004622 0.006797 -0.189203 6.92912 8.80143 29.04842 -0.002100 0.003865 -0.221537 12.47244 4.00053 29.04923 -0.010328 -0.003235 -0.184371 11.08637 1.60011 29.04846 -0.021597 -0.006230 -0.222279 9.70085 4.00054 29.04848 -0.002299 -0.001694 -0.219482 2.77141 1.60020 29.04918 -0.009508 -0.000644 -0.187466 15.24428 8.80175 29.04856 -0.002708 0.022333 -0.215196 13.85837 6.40123 29.04916 -0.004999 0.015156 -0.185384 12.47261 8.80143 29.04854 0.000147 0.004784 -0.217112 5.54331 6.40120 29.04914 0.001190 0.013268 -0.184259 8.31532 1.60008 29.04848 0.016826 -0.006804 -0.220821 6.92933 4.00057 29.04913 0.009843 -0.000561 -0.185412 5.54342 1.60009 29.04918 0.007934 -0.005972 -0.185515 4.15737 4.00061 29.04887 -0.002916 0.002271 -0.203418 12.47246 7.20061 2.26602 -0.005944 -0.024794 0.163856 11.08697 4.80080 2.26589 0.014100 0.007616 0.157561 9.70089 7.20089 2.26681 0.002610 -0.009227 0.208351 2.77234 4.79992 2.26816 0.045445 -0.042477 0.279181 11.08639 9.60131 2.26594 -0.017038 -0.007091 0.159016 4.15703 2.40109 2.26784 -0.019945 0.044389 0.260489 8.31533 9.60145 2.26571 0.018812 -0.000234 0.147578 1.38718 2.40101 2.26708 0.082102 0.038762 0.218937 8.31511 4.80090 2.26565 0.007346 0.013574 0.147167 6.92937 7.20102 2.26577 0.014847 -0.003293 0.152997 5.54235 4.80011 2.26731 -0.051348 -0.032159 0.237657 4.15735 7.19976 2.26634 -0.001766 -0.072967 0.184983 9.70123 2.39981 2.26583 0.020997 -0.028330 0.153365 8.31525 0.00011 2.26582 0.016208 0.010698 0.154378 6.92803 2.40066 2.26627 -0.059697 0.020468 0.178971 11.08671 0.00019 2.26557 -0.001286 0.014167 0.141858 5.53350 3.19798 4.53604 -0.000258 0.004431 0.014016 4.15958 5.58853 4.54191 0.002034 -0.002853 0.022565 2.78460 3.20180 4.55061 0.001132 0.001465 0.017629 12.47309 5.59669 4.52394 0.003090 -0.003845 0.031168 6.93524 0.79630 4.51722 -0.000616 0.005755 0.031610 11.09113 7.99601 4.52145 0.005889 0.006301 0.023506 4.15871 0.79086 4.52146 0.000929 0.008748 0.033113 13.86366 7.99709 4.51626 0.001770 0.000388 0.031921 9.70241 5.59304 4.52485 0.000799 -0.008534 0.022550 8.32161 3.18905 4.51090 -0.003641 -0.001922 0.030405 6.93375 5.60013 4.51755 -0.004908 -0.007088 0.030119 11.09167 3.19297 4.51707 -0.001179 -0.002449 0.034408 8.31550 7.99583 4.52281 -0.007303 0.005574 0.024401 1.38560 0.79724 4.51650 -0.001371 0.004122 0.029217 5.54175 7.99997 4.51392 -0.003189 -0.000583 0.033396 9.70343 0.79447 4.52764 0.001907 0.004886 0.023420 6.95705 3.98594 6.78091 -0.009696 0.012455 0.032884 5.55624 1.56515 6.81364 -0.007453 0.015740 0.004178 4.15914 3.98153 6.88460 0.006251 -0.003632 -0.123694 8.32265 1.58479 6.83390 0.001110 0.004181 -0.007697 5.55881 6.40870 6.81152 -0.005164 -0.023647 0.012037 15.24809 8.79110 6.82699 0.003232 0.007465 -0.017520 13.85091 6.40488 6.82005 0.006832 -0.012011 -0.006314 12.47845 8.78769 6.82424 -0.003556 -0.000318 -0.018744 2.76589 1.56628 6.81645 0.008551 0.015496 0.001113 12.45429 3.99071 6.82040 0.015848 -0.001851 -0.006699 11.08892 1.58731 6.82670 -0.007240 -0.004043 -0.011677 9.70818 3.98793 6.82896 -0.007362 0.003081 -0.013379 9.70494 8.78232 6.82543 -0.004570 0.000922 -0.016923 8.32307 6.39086 6.83757 -0.006912 -0.007785 0.005139 6.93262 8.78812 6.82350 0.001444 -0.002233 -0.019476 11.08663 6.39073 6.82795 -0.001809 -0.000802 -0.017307 7.22486 3.38718 9.60462 0.135517 -0.159848 -0.038161 7.22095 4.89351 9.24825 0.230531 0.333218 -0.473306 5.18304 4.14188 9.38924 -0.288086 0.003456 -0.126606 3.78862 4.91123 9.32070 -0.016263 -0.014387 0.035271 6.77532 4.23159 9.82025 -0.590308 -0.100988 -1.667238 4.21563 4.05432 9.11780 -0.026147 0.007678 0.096688 8.48031 4.46719 11.73626 0.722244 0.534128 0.130857 6.44074 5.71157 12.50235 0.076455 0.935595 -0.267218 7.05009 4.54194 11.91994 -0.269404 -1.532074 2.339941 ----------------------------------------------------------------------------------- total drift: 0.000028 0.000279 0.003343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9878169357 eV energy without entropy= -454.9902115745 energy(sigma->0) = -454.98861515 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.198 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.616 0.352 2.117 66 1.149 0.635 0.351 2.136 67 1.132 0.708 0.331 2.171 68 1.166 0.621 0.348 2.136 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.624 0.000 0.780 73 0.525 0.694 0.119 1.338 -------------------------------------------------- tot 29.45 21.53 462.36 513.34 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 0.000 0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5148.379 User time (sec): 4669.874 System time (sec): 478.505 Elapsed time (sec): 5150.529 Maximum memory used (kb): 215972. Average memory used (kb): N/A Minor page faults: 211508 Major page faults: 0 Voluntary context switches: 3334