iterations/neb3_max1_image02_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status: finishedvasp.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 2024.10.02 08:23:34 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 2.77 18 2.77 19 2.77 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 2.77 21 2.77 19 2.77 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 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.77 23 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 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 2.77 32 2.77 24 2.77 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 2.77 18 2.77 29 2.77 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 2.77 24 2.77 22 2.77 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 2.77 30 2.77 28 2.77 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 28 2.77 17 2.77 20 2.77 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 2.77 21 2.77 17 2.77 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 2.77 28 2.77 27 2.77 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 29 2.77 30 2.77 31 2.77 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 2.77 31 2.77 27 2.77 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 2.77 21 2.77 22 2.77 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 2.77 22 2.77 20 2.77 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 2.77 1 2.77 11 2.77 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 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 3 2.77 1 2.77 41 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 31 2.77 39 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 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 2.77 8 2.77 4 2.77 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 2.77 5 2.77 6 2.77 35 2.80 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 2.77 3 2.77 7 2.77 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 12 2.77 3 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 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 2.77 12 2.77 9 2.77 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 6 2.77 13 2.77 7 2.77 48 2.77 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 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 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 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 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 40 2.78 27 2.78 47 2.78 20 2.78 53 2.79 28 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 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 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 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 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 42 2.77 44 2.77 19 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 48 2.76 25 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 45 2.77 27 2.77 41 2.77 47 2.77 34 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- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 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 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 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 2.65 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 2.80 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 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 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 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.465 0.404- 72 0.285 0.593 0.430- 73 0.398 0.476 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666660220 0.666672170 0.999959840 0.416666980 0.916665230 0.999959320 0.416666970 0.666672300 0.999960030 0.166663930 0.916670470 0.999952930 0.916662130 0.416665650 0.999961970 0.916656560 0.166664190 0.999953210 0.666666150 0.416666240 0.999953530 0.166661480 0.166667720 0.999961350 0.916657630 0.916682070 0.999954430 0.916658770 0.666677160 0.999961350 0.666665080 0.916670700 0.999954150 0.166662880 0.666676110 0.999961200 0.666678070 0.166663310 0.999953400 0.416672040 0.416667210 0.999961080 0.416672580 0.166663750 0.999961500 0.166664000 0.416668930 0.999957760 0.750001600 0.749981530 0.077930590 0.750002580 0.500002280 0.077929190 0.500001290 0.749991680 0.077940010 0.000035580 0.499970490 0.077955660 0.499989470 0.999992950 0.077929650 0.249971520 0.250026120 0.077951900 0.250007470 0.999997810 0.077927070 0.000030600 0.250023120 0.077942950 0.499996720 0.500005980 0.077926530 0.250005800 0.749995870 0.077927890 0.249978780 0.499977260 0.077946000 0.000018890 0.749951200 0.077934580 0.750017530 0.249980140 0.077928420 0.750001900 0.000004670 0.077928380 0.499956690 0.250010780 0.077933630 0.999991850 0.000007420 0.077925480 0.332584040 0.333070690 0.156121340 0.084167510 0.582048340 0.156321110 0.084437020 0.333469760 0.156615870 0.833588980 0.582905540 0.155696840 0.584083780 0.082932100 0.155466500 0.583997620 0.832782350 0.155615430 0.333933830 0.082363540 0.155610160 0.834016730 0.832899270 0.155434390 0.583869930 0.582532340 0.155733960 0.584525020 0.332146910 0.155251310 0.333785810 0.583264670 0.155481070 0.834166780 0.332556600 0.155459350 0.333670210 0.832762290 0.155662920 0.083474460 0.083031340 0.155442310 0.083264160 0.833199130 0.155354880 0.833855830 0.082741800 0.155829380 0.419965840 0.415126240 0.233397710 0.419684840 0.162990330 0.234522560 0.167816630 0.414678440 0.237012270 0.668164060 0.165052030 0.235225800 0.167659320 0.667494920 0.234451190 0.917544550 0.915584550 0.234993240 0.915772250 0.667082470 0.234749700 0.667913160 0.915239360 0.234898130 0.167925040 0.163109660 0.234617950 0.915514480 0.415637730 0.234758630 0.917542540 0.165326480 0.234979140 0.667999580 0.415341310 0.235058010 0.418032420 0.914679910 0.234938200 0.417924190 0.665623330 0.235347470 0.167667200 0.915287900 0.234873840 0.667194550 0.665598540 0.235025330 0.474856800 0.352934010 0.330676110 0.396333290 0.509255540 0.318515560 0.252110500 0.431302870 0.323252390 0.086010810 0.511267270 0.320815950 0.391212270 0.440733620 0.338713960 0.169115540 0.422138510 0.313789640 0.531479270 0.464650780 0.403893490 0.285055730 0.592535230 0.430305940 0.397603880 0.476309160 0.409587360 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66666022 0.66667217 0.99995984 0.41666698 0.91666523 0.99995932 0.41666697 0.66667230 0.99996003 0.16666393 0.91667047 0.99995293 0.91666213 0.41666565 0.99996197 0.91665656 0.16666419 0.99995321 0.66666615 0.41666624 0.99995353 0.16666148 0.16666772 0.99996135 0.91665763 0.91668207 0.99995443 0.91665877 0.66667716 0.99996135 0.66666508 0.91667070 0.99995415 0.16666288 0.66667611 0.99996120 0.66667807 0.16666331 0.99995340 0.41667204 0.41666721 0.99996108 0.41667258 0.16666375 0.99996150 0.16666400 0.41666893 0.99995776 0.75000160 0.74998153 0.07793059 0.75000258 0.50000228 0.07792919 0.50000129 0.74999168 0.07794001 0.00003558 0.49997049 0.07795566 0.49998947 0.99999295 0.07792965 0.24997152 0.25002612 0.07795190 0.25000747 0.99999781 0.07792707 0.00003060 0.25002312 0.07794295 0.49999672 0.50000598 0.07792653 0.25000580 0.74999587 0.07792789 0.24997878 0.49997726 0.07794600 0.00001889 0.74995120 0.07793458 0.75001753 0.24998014 0.07792842 0.75000190 0.00000467 0.07792838 0.49995669 0.25001078 0.07793363 0.99999185 0.00000742 0.07792548 0.33258404 0.33307069 0.15612134 0.08416751 0.58204834 0.15632111 0.08443702 0.33346976 0.15661587 0.83358898 0.58290554 0.15569684 0.58408378 0.08293210 0.15546650 0.58399762 0.83278235 0.15561543 0.33393383 0.08236354 0.15561016 0.83401673 0.83289927 0.15543439 0.58386993 0.58253234 0.15573396 0.58452502 0.33214691 0.15525131 0.33378581 0.58326467 0.15548107 0.83416678 0.33255660 0.15545935 0.33367021 0.83276229 0.15566292 0.08347446 0.08303134 0.15544231 0.08326416 0.83319913 0.15535488 0.83385583 0.08274180 0.15582938 0.41996584 0.41512624 0.23339771 0.41968484 0.16299033 0.23452256 0.16781663 0.41467844 0.23701227 0.66816406 0.16505203 0.23522580 0.16765932 0.66749492 0.23445119 0.91754455 0.91558455 0.23499324 0.91577225 0.66708247 0.23474970 0.66791316 0.91523936 0.23489813 0.16792504 0.16310966 0.23461795 0.91551448 0.41563773 0.23475863 0.91754254 0.16532648 0.23497914 0.66799958 0.41534131 0.23505801 0.41803242 0.91467991 0.23493820 0.41792419 0.66562333 0.23534747 0.16766720 0.91528790 0.23487384 0.66719455 0.66559854 0.23502533 0.47485680 0.35293401 0.33067611 0.39633329 0.50925554 0.31851556 0.25211050 0.43130287 0.32325239 0.08601081 0.51126727 0.32081595 0.39121227 0.44073362 0.33871396 0.16911554 0.42213851 0.31378964 0.53147927 0.46465078 0.40389349 0.28505573 0.59253523 0.43030594 0.39760388 0.47630916 0.40958736 position of ions in cartesian coordinates (Angst): 11.08685903 6.40107754 29.05124327 9.70103301 8.80139517 29.05122816 8.31520959 6.40107879 29.05124879 6.92930324 8.80144548 29.05104251 12.47270657 4.00063068 29.05130515 11.08677422 1.60023240 29.05105065 9.70102941 4.00063634 29.05105994 2.77167334 1.60026629 29.05128713 15.24447270 8.80155686 29.05108609 13.85859562 6.40112545 29.05128713 12.47276727 8.80144769 29.05107796 5.54346037 6.40111537 29.05128278 8.31528282 1.60022395 29.05105617 6.92937509 4.00064565 29.05127929 5.54349939 1.60022817 29.05129149 4.15757048 4.00066217 29.05118284 12.47267785 7.20097545 2.26407145 11.08694124 4.80079042 2.26403078 9.70100568 7.20107290 2.26434513 2.77195588 4.80048518 2.26479980 11.08674417 9.60146936 2.26404414 4.15741654 2.40063505 2.26469056 8.31524568 9.60151602 2.26396919 1.38632992 2.40060625 2.26443054 8.31517178 4.80082594 2.26395350 6.92935391 7.20111313 2.26399301 5.54308868 4.80055019 2.26451915 4.15752641 7.20068423 2.26418737 9.70112176 2.40019358 2.26400841 8.31522195 0.00004484 2.26400725 6.92889208 2.40048777 2.26415977 11.08685077 0.00007124 2.26392300 5.53368671 3.19799057 4.53570118 4.15971264 5.58855870 4.54150498 2.78471774 3.20182226 4.55006847 12.47322538 5.59678914 4.52336843 6.93540841 0.79627563 4.51667650 11.09121053 7.99599059 4.52100328 4.15886915 0.79081658 4.52085017 13.86379554 7.99711320 4.51574363 9.70254643 5.59320585 4.52444686 8.32181023 3.18912086 4.51042471 6.93394843 5.60023734 4.51709979 11.09183456 3.19305452 4.51646878 8.31574437 7.99579798 4.52238298 1.38575307 0.79722849 4.51597372 5.54193913 7.99999232 4.51343367 9.70355123 0.79444846 4.52721904 6.95735083 3.98584997 6.78076597 5.55653260 1.56495769 6.81344557 4.15931539 3.98155041 6.88577765 8.32282579 1.58475318 6.83387639 5.55904683 6.40897721 6.81137210 15.24822185 8.79101898 6.82711996 13.85101368 6.40501705 6.82004453 12.47867004 8.78770462 6.82435678 2.76595837 1.56610344 6.81621688 12.45428446 3.99076106 6.82030397 11.08918146 1.58738832 6.82671032 9.70846833 3.98791498 6.82900168 9.70516598 8.78233304 6.82552091 8.32333335 6.39100706 6.83741119 6.93276219 8.78817068 6.82365110 11.08683148 6.39076904 6.82805225 7.22116189 3.38870897 9.60693793 7.21714018 4.88963594 9.25364464 5.18602980 4.14117049 9.39126097 3.78777780 4.90895164 9.32047652 6.78051610 4.23172018 9.84045684 4.21507080 4.05317854 9.11634528 8.46822588 4.46136168 11.73407927 6.44507379 5.68924896 12.50142460 7.04859047 4.57330005 11.89949992 -------------------------------------------------------------------------------------------------------- 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) : 0.4226131E+04 (-0.2538946E+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] -14409.112391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793149 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400512.62520413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70386705 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092655 eigenvalues EBANDS = 2456.50394987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.13078267 eV energy without entropy = 4226.12985612 energy(sigma->0) = 4226.13047382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330170E+04 (-0.3931468E+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] -14409.112391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793149 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400512.62520413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70386705 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00084361 eigenvalues EBANDS = -1873.66439886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.03933622 eV energy without entropy = -104.03849261 energy(sigma->0) = -104.03905502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.3218736E+03 (-0.3013730E+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] -14409.112391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793149 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400512.62520413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70386705 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01406337 eigenvalues EBANDS = -2195.55293324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.91296362 eV energy without entropy = -425.92702699 energy(sigma->0) = -425.91765141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8460479E+01 (-0.8357670E+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] -14409.112391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793149 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400512.62520413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70386705 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01840771 eigenvalues EBANDS = -2204.01775668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37344272 eV energy without entropy = -434.39185043 energy(sigma->0) = -434.37957862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2834027E+00 (-0.2826585E+00) number of electron 674.0000014 magnetization 69.7982781 augmentation part 188.7459605 magnetization 54.5608559 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.112391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10278E+02 rms(broyden)= 0.10278E+02 rms(prec ) = 0.10342E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793149 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400512.62520413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70386705 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01845976 eigenvalues EBANDS = -2204.30121144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65684543 eV energy without entropy = -434.67530519 energy(sigma->0) = -434.66299868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.5581994E+02 (-0.1095640E+02) number of electron 674.0000015 magnetization 66.3807149 augmentation part 198.5166797 magnetization 48.5069691 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.255772 electrons x Angstroem Tr[quadrupol] -14399.257397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001914 eV added-field ion interaction 4.634048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69511E+01 rms(broyden)= 0.69509E+01 rms(prec ) = 0.71943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28431391 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399782.48147208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.25699915 PAW double counting = 52340.76235883 -50632.33426334 entropy T*S EENTRO = 0.00455463 eigenvalues EBANDS = -2801.37678923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.83691000 eV energy without entropy = -378.84146462 energy(sigma->0) = -378.83842821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.2256448E+03 (-0.2487598E+02) number of electron 674.0000014 magnetization 64.3093060 augmentation part 189.5230411 magnetization 46.0545588 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -3.896225 electrons x Angstroem Tr[quadrupol] -14415.682207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.444116 eV added-field ion interaction -82.216245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11258E+02 rms(broyden)= 0.11258E+02 rms(prec ) = 0.14019E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 1.3456 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.99181826 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400534.54005239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.04617804 PAW double counting = 57825.76541521 -56163.84619880 entropy T*S EENTRO = 0.01463150 eigenvalues EBANDS = -2127.96092972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -604.48174975 eV energy without entropy = -604.49638125 energy(sigma->0) = -604.48662692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.7975556E+02 (-0.1163188E+02) number of electron 674.0000016 magnetization 62.5562467 augmentation part 198.4823202 magnetization 48.7327044 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.780060 electrons x Angstroem Tr[quadrupol] -14416.282506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.418028 eV added-field ion interaction 136.156586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91863E+01 rms(broyden)= 0.91853E+01 rms(prec ) = 0.11213E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7357 1.6079 0.4241 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.39073715 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400115.87006518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95526884 PAW double counting = 60481.21030119 -58849.01667440 entropy T*S EENTRO = 0.00036458 eigenvalues EBANDS = -2657.44350733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.72618702 eV energy without entropy = -524.72655160 energy(sigma->0) = -524.72630854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.1346818E+03 (-0.4963115E+01) number of electron 674.0000015 magnetization 60.1928188 augmentation part 201.6950995 magnetization 46.1721344 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.563315 electrons x Angstroem Tr[quadrupol] -14403.219779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009283 eV added-field ion interaction -18.609699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39504E+01 rms(broyden)= 0.39491E+01 rms(prec ) = 0.51030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 1.8930 0.6250 0.4367 0.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.03319681 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399835.43226882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09164237 PAW double counting = 62104.69314526 -60489.40358632 entropy T*S EENTRO = -0.01359161 eigenvalues EBANDS = -2634.06030504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04437922 eV energy without entropy = -390.03078761 energy(sigma->0) = -390.03984869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) :-0.1061122E+02 (-0.3175757E+01) number of electron 674.0000016 magnetization 58.8880338 augmentation part 200.1948312 magnetization 42.8910412 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.632091 electrons x Angstroem Tr[quadrupol] -14417.975241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011689 eV added-field ion interaction 20.881790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46857E+01 rms(broyden)= 0.46854E+01 rms(prec ) = 0.59834E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 2.0447 0.7420 0.3671 0.3671 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.52228095 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400207.67114234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.45090905 PAW double counting = 62472.09907309 -60850.96458659 entropy T*S EENTRO = -0.00851557 eigenvalues EBANDS = -2317.13100526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.65559853 eV energy without entropy = -400.64708295 energy(sigma->0) = -400.65276000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9826 total energy-change (2. order) : 0.2475128E+02 (-0.9558438E+00) number of electron 674.0000015 magnetization 57.5302616 augmentation part 200.8203005 magnetization 40.8963371 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.462196 electrons x Angstroem Tr[quadrupol] -14412.573521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006250 eV added-field ion interaction -8.374010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15239E+01 rms(broyden)= 0.15237E+01 rms(prec ) = 0.16332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 1.9908 0.7282 0.7282 0.1327 0.2969 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27191955 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400119.56884172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.56004555 PAW double counting = 62894.34775368 -61276.99872848 entropy T*S EENTRO = -0.00256170 eigenvalues EBANDS = -2347.56129703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.90432201 eV energy without entropy = -375.90176031 energy(sigma->0) = -375.90346811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) :-0.1717521E+01 (-0.2846389E+00) number of electron 674.0000015 magnetization 56.2730113 augmentation part 200.8911205 magnetization 39.6622809 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.080620 electrons x Angstroem Tr[quadrupol] -14411.116539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 1.460656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15243E+01 rms(broyden)= 0.15243E+01 rms(prec ) = 0.17880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 2.0425 0.7361 0.7361 0.5781 0.2907 0.2907 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11264543 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400082.56749129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26553086 PAW double counting = 62843.78913839 -61224.37426572 entropy T*S EENTRO = 0.00493990 eigenvalues EBANDS = -2397.89972843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62184272 eV energy without entropy = -377.62678262 energy(sigma->0) = -377.62348936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1682627E+01 (-0.1478995E+00) number of electron 674.0000015 magnetization 54.4267422 augmentation part 200.9191438 magnetization 38.5285407 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.122464 electrons x Angstroem Tr[quadrupol] -14409.159823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 2.218782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13019E+01 rms(broyden)= 0.13018E+01 rms(prec ) = 0.13918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 2.1133 0.8434 0.8434 0.7429 0.3093 0.3093 0.1323 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87052272 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400042.58812456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.86647689 PAW double counting = 62953.71626643 -61334.93191816 entropy T*S EENTRO = -0.00823629 eigenvalues EBANDS = -2438.27684495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.30446979 eV energy without entropy = -379.29623350 energy(sigma->0) = -379.30172436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.2446129E+01 (-0.8476922E-01) number of electron 674.0000015 magnetization 51.5099779 augmentation part 200.8507113 magnetization 35.4981890 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.230216 electrons x Angstroem Tr[quadrupol] -14407.910257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001551 eV added-field ion interaction 5.544785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97840E+00 rms(broyden)= 0.97837E+00 rms(prec ) = 0.10120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.2004 0.9166 0.9166 0.9541 0.4946 0.1323 0.2998 0.2998 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19541379 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400026.05682076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.73959115 PAW double counting = 63087.22699620 -61469.18791851 entropy T*S EENTRO = -0.00254185 eigenvalues EBANDS = -2457.71270689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75059874 eV energy without entropy = -381.74805689 energy(sigma->0) = -381.74975145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.4156301E+01 (-0.6252736E-01) number of electron 674.0000015 magnetization 49.2565772 augmentation part 200.7133189 magnetization 33.5170494 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.355164 electrons x Angstroem Tr[quadrupol] -14407.232909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003690 eV added-field ion interaction 9.613859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98328E+00 rms(broyden)= 0.98325E+00 rms(prec ) = 0.11072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.1310 1.2158 0.7930 0.7930 0.6074 0.6074 0.2951 0.2951 0.1323 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.26234798 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400031.71013086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16448038 PAW double counting = 63155.11543628 -61537.08360697 entropy T*S EENTRO = -0.01221189 eigenvalues EBANDS = -2457.69060260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.90689953 eV energy without entropy = -385.89468764 energy(sigma->0) = -385.90282890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.2600087E+01 (-0.8292003E-01) number of electron 674.0000015 magnetization 45.9344601 augmentation part 200.4583482 magnetization 30.8681254 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.411183 electrons x Angstroem Tr[quadrupol] -14407.426693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004946 eV added-field ion interaction 12.357056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90048E+00 rms(broyden)= 0.90046E+00 rms(prec ) = 0.10080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 2.0121 2.0121 0.8800 0.7803 0.7803 0.5941 0.1323 0.3015 0.3015 0.2557 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.00428898 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400052.70736075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.01672591 PAW double counting = 63055.85507969 -61436.19925842 entropy T*S EENTRO = -0.00552295 eigenvalues EBANDS = -2442.51832668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.50698607 eV energy without entropy = -388.50146312 energy(sigma->0) = -388.50514508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.4153579E+01 (-0.1381347E+00) number of electron 674.0000015 magnetization 43.4834608 augmentation part 200.2164018 magnetization 29.4394748 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.447223 electrons x Angstroem Tr[quadrupol] -14408.255451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005851 eV added-field ion interaction 24.114926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68137E+00 rms(broyden)= 0.68134E+00 rms(prec ) = 0.72092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7496 2.1557 2.1557 0.8158 0.8158 0.8645 0.6312 0.1323 0.3129 0.3129 0.3351 0.2569 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.76125464 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400076.13797817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.57124920 PAW double counting = 62871.21295078 -61249.16798470 entropy T*S EENTRO = -0.01025671 eigenvalues EBANDS = -2434.93718785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.66056467 eV energy without entropy = -392.65030796 energy(sigma->0) = -392.65714577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.2961645E+01 (-0.6248742E-01) number of electron 674.0000015 magnetization 39.9485556 augmentation part 200.1575055 magnetization 26.8311697 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.437496 electrons x Angstroem Tr[quadrupol] -14408.514743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005600 eV added-field ion interaction 19.674467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62735E+00 rms(broyden)= 0.62733E+00 rms(prec ) = 0.64616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7514 2.2815 2.2815 0.8460 0.8460 0.7604 0.7604 0.4181 0.4181 0.1323 0.2948 0.2948 0.2099 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.32104754 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400089.00936305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45497232 PAW double counting = 62798.84636792 -61176.17332698 entropy T*S EENTRO = -0.01710035 eigenvalues EBANDS = -2419.09219505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.62220951 eV energy without entropy = -395.60510916 energy(sigma->0) = -395.61650940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.3262673E+01 (-0.9290105E-01) number of electron 674.0000015 magnetization 36.0297045 augmentation part 200.1378858 magnetization 24.0490854 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.429366 electrons x Angstroem Tr[quadrupol] -14409.539889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005393 eV added-field ion interaction 21.870997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66892E+00 rms(broyden)= 0.66890E+00 rms(prec ) = 0.75083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 2.5705 2.5705 1.0413 1.0413 0.7755 0.7755 0.6528 0.5742 0.1323 0.2977 0.2977 0.2718 0.2144 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.51778296 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400108.18316533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.21946788 PAW double counting = 62750.52588786 -61127.73539206 entropy T*S EENTRO = -0.01679957 eigenvalues EBANDS = -2403.26005233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.88488245 eV energy without entropy = -398.86808288 energy(sigma->0) = -398.87928259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.2850451E+01 (-0.1035800E+00) number of electron 674.0000015 magnetization 30.7031361 augmentation part 200.0751338 magnetization 20.2008399 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.371138 electrons x Angstroem Tr[quadrupol] -14409.838714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004030 eV added-field ion interaction 17.797648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58248E+00 rms(broyden)= 0.58247E+00 rms(prec ) = 0.62304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 4.3047 2.3178 1.1732 1.1732 0.7870 0.7870 0.8220 0.5367 0.1323 0.3444 0.2984 0.2984 0.2539 0.2094 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.44579762 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400119.27582338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.21811198 PAW double counting = 62741.99792622 -61119.50642468 entropy T*S EENTRO = -0.00889501 eigenvalues EBANDS = -2388.65341471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.73533381 eV energy without entropy = -401.72643881 energy(sigma->0) = -401.73236881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12542 total energy-change (2. order) :-0.4086380E+01 (-0.1606757E+00) number of electron 674.0000015 magnetization 23.9149948 augmentation part 199.9587248 magnetization 15.4502659 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.282962 electrons x Angstroem Tr[quadrupol] -14410.061235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002342 eV added-field ion interaction 11.880699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53619E+00 rms(broyden)= 0.53618E+00 rms(prec ) = 0.55691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 5.9023 2.3084 1.3268 1.3268 0.7977 0.7977 0.8356 0.5364 0.4380 0.1323 0.3017 0.3017 0.2963 0.2481 0.2085 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53053665 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400126.99155540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.25333755 PAW double counting = 62692.11820875 -61069.56738198 entropy T*S EENTRO = -0.01952159 eigenvalues EBANDS = -2376.19272584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.82171371 eV energy without entropy = -405.80219212 energy(sigma->0) = -405.81520652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12968 total energy-change (2. order) :-0.3644639E+01 (-0.1847627E+00) number of electron 674.0000015 magnetization 21.0738045 augmentation part 199.8681739 magnetization 15.4982534 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.174103 electrons x Angstroem Tr[quadrupol] -14410.814887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction 6.790586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58763E+00 rms(broyden)= 0.58762E+00 rms(prec ) = 0.61039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 6.0765 2.3199 1.3604 1.3604 0.8015 0.8015 0.8236 0.5493 0.4152 0.3041 0.3041 0.2867 0.1323 0.2489 0.2081 0.2007 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44187896 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400133.70589063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51023783 PAW double counting = 62584.06452875 -60961.22901812 entropy T*S EENTRO = -0.02775872 eigenvalues EBANDS = -2365.56771851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46635231 eV energy without entropy = -409.43859358 energy(sigma->0) = -409.45709940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.1321214E+01 (-0.3070577E-01) number of electron 674.0000015 magnetization 21.6074623 augmentation part 199.8264545 magnetization 17.4165016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.138810 electrons x Angstroem Tr[quadrupol] -14411.276829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000564 eV added-field ion interaction 4.999899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56685E+00 rms(broyden)= 0.56685E+00 rms(prec ) = 0.58255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 6.1534 2.2862 1.3248 1.3248 0.7982 0.7982 0.8452 0.4120 0.5307 0.4608 0.1323 0.3016 0.3016 0.3086 0.2539 0.2114 0.2114 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65151463 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400137.45056986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38307288 PAW double counting = 62538.08890664 -60915.16424210 entropy T*S EENTRO = -0.02199795 eigenvalues EBANDS = -2360.32163886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78756648 eV energy without entropy = -410.76556853 energy(sigma->0) = -410.78023383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.2857754E+00 (-0.2548539E-02) number of electron 674.0000015 magnetization 22.7617453 augmentation part 199.8350011 magnetization 18.2939472 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.150767 electrons x Angstroem Tr[quadrupol] -14411.184010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction 4.980757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57233E+00 rms(broyden)= 0.57233E+00 rms(prec ) = 0.59000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 6.1839 2.2544 1.1410 1.3253 1.3253 0.8016 0.8016 0.8529 0.5501 0.4023 0.4023 0.1323 0.2952 0.2952 0.3073 0.2468 0.2091 0.1991 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63227204 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400137.61398375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07940597 PAW double counting = 62547.40173833 -60924.50072751 entropy T*S EENTRO = -0.02387641 eigenvalues EBANDS = -2360.09555867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07334185 eV energy without entropy = -411.04946544 energy(sigma->0) = -411.06538305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) : 0.3219959E+00 (-0.3508904E-02) number of electron 674.0000015 magnetization 22.0401715 augmentation part 199.8526383 magnetization 16.9614190 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.168679 electrons x Angstroem Tr[quadrupol] -14411.099453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction 5.572493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55783E+00 rms(broyden)= 0.55783E+00 rms(prec ) = 0.57453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 6.0190 2.2439 1.8137 1.3334 1.3334 0.8041 0.8041 0.8426 0.5631 0.4055 0.4055 0.1323 0.3280 0.2933 0.2933 0.2396 0.2396 0.2064 0.2020 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22384027 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400138.40071413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34636710 PAW double counting = 62566.26626865 -60943.44305150 entropy T*S EENTRO = -0.02791372 eigenvalues EBANDS = -2359.76353075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75134593 eV energy without entropy = -410.72343222 energy(sigma->0) = -410.74204136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.6074507E-01 (-0.8570979E-03) number of electron 674.0000015 magnetization 22.4921011 augmentation part 199.8443128 magnetization 17.7810910 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.162067 electrons x Angstroem Tr[quadrupol] -14411.161930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000768 eV added-field ion interaction 5.354049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56564E+00 rms(broyden)= 0.56564E+00 rms(prec ) = 0.58389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 5.8205 2.8689 2.2379 1.3475 1.3475 0.8063 0.8063 0.8325 0.5584 0.4373 0.4373 0.1323 0.3927 0.3008 0.3008 0.3203 0.2938 0.2467 0.2090 0.1992 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00545995 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400138.25880282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31484378 PAW double counting = 62557.65731751 -60934.79843417 entropy T*S EENTRO = -0.02595565 eigenvalues EBANDS = -2359.75390775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81209100 eV energy without entropy = -410.78613535 energy(sigma->0) = -410.80343912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) : 0.2438171E-01 (-0.2365998E-03) number of electron 674.0000015 magnetization 26.3278153 augmentation part 199.8490709 magnetization 21.3813624 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.165301 electrons x Angstroem Tr[quadrupol] -14411.125117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 5.460904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56224E+00 rms(broyden)= 0.56224E+00 rms(prec ) = 0.58009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 5.6691 5.0940 2.2300 1.3944 1.3944 0.8250 0.8250 0.8280 0.7083 0.7083 0.5115 0.5115 0.1323 0.3700 0.2981 0.2981 0.2973 0.2478 0.2245 0.2086 0.1993 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11228437 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400138.24134048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33169264 PAW double counting = 62561.17633841 -60938.32392897 entropy T*S EENTRO = -0.02721909 eigenvalues EBANDS = -2359.86292433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78770929 eV energy without entropy = -410.76049020 energy(sigma->0) = -410.77863626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15042 total energy-change (2. order) : 0.5751406E-01 (-0.7643536E-02) number of electron 674.0000015 magnetization 34.1442021 augmentation part 199.8744058 magnetization 27.0549153 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.173209 electrons x Angstroem Tr[quadrupol] -14410.875724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 5.205347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55221E+00 rms(broyden)= 0.55220E+00 rms(prec ) = 0.57672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 9.0117 5.9262 2.1917 1.5318 1.5318 0.9225 0.9225 0.7916 0.7916 0.8320 0.5327 0.5327 0.4269 0.1323 0.2983 0.2983 0.3104 0.2498 0.2498 0.2087 0.1996 0.1935 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.85664873 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400137.26135184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53623107 PAW double counting = 62579.57855145 -60956.73780298 entropy T*S EENTRO = -0.02762613 eigenvalues EBANDS = -2360.72223366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73019523 eV energy without entropy = -410.70256909 energy(sigma->0) = -410.72098652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17201 total energy-change (2. order) : 0.3762912E+00 (-0.3891017E-01) number of electron 674.0000015 magnetization 30.9808015 augmentation part 199.8810994 magnetization 20.9926419 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.148508 electrons x Angstroem Tr[quadrupol] -14410.817771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 4.463022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70198E+00 rms(broyden)= 0.70196E+00 rms(prec ) = 0.73172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 7.1293 6.3357 2.1582 1.5360 1.5360 0.8815 0.8815 0.8018 0.8018 0.8425 0.5392 0.5392 0.2490 0.4051 0.2985 0.2985 0.1323 0.3082 0.2501 0.2501 0.2087 0.1994 0.1892 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11455686 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400137.12714627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65815477 PAW double counting = 62610.69376183 -60988.01120201 entropy T*S EENTRO = -0.00637017 eigenvalues EBANDS = -2360.72304720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35390405 eV energy without entropy = -410.34753387 energy(sigma->0) = -410.35178066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) :-0.6383161E+00 (-0.3688265E-02) number of electron 674.0000015 magnetization 23.3864022 augmentation part 199.8867629 magnetization 14.1438726 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.141431 electrons x Angstroem Tr[quadrupol] -14410.973894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 4.250346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61152E+00 rms(broyden)= 0.61152E+00 rms(prec ) = 0.64494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 8.9554 2.4505 2.4505 2.0164 1.6694 1.6694 0.8048 0.8048 0.8151 0.8151 0.7688 0.7688 0.5178 0.4719 0.1323 0.3513 0.2988 0.2988 0.2922 0.2529 0.2434 0.2088 0.1993 0.1740 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90194069 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400137.40956072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80907689 PAW double counting = 62593.54316651 -60970.87790996 entropy T*S EENTRO = -0.01539526 eigenvalues EBANDS = -2359.99092643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99222015 eV energy without entropy = -410.97682489 energy(sigma->0) = -410.98708840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16949 total energy-change (2. order) :-0.9071283E+00 (-0.3930639E-01) number of electron 674.0000015 magnetization 17.9953617 augmentation part 199.8793967 magnetization 12.0230760 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097345 electrons x Angstroem Tr[quadrupol] -14411.539393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 3.215904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64869E+00 rms(broyden)= 0.64868E+00 rms(prec ) = 0.68552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 10.3892 2.9551 2.9551 2.0693 1.7241 1.7241 0.9356 0.9356 0.8023 0.8023 0.6998 0.6998 0.5452 0.4175 0.4175 0.1323 0.2994 0.2994 0.3044 0.3044 0.2475 0.2414 0.2087 0.1993 0.1733 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86780658 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400132.23526575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52573083 PAW double counting = 62577.62499791 -60955.58177450 entropy T*S EENTRO = -0.03202579 eigenvalues EBANDS = -2363.11620591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89934848 eV energy without entropy = -411.86732269 energy(sigma->0) = -411.88867321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16224 total energy-change (2. order) :-0.1078299E+01 (-0.1691064E-01) number of electron 674.0000015 magnetization 8.6202122 augmentation part 199.8844171 magnetization 5.0984708 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.104221 electrons x Angstroem Tr[quadrupol] -14411.449618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 3.132098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69927E+00 rms(broyden)= 0.69925E+00 rms(prec ) = 0.74322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 12.6803 3.1450 3.1450 2.1299 1.7526 1.7526 1.0057 1.0057 0.8016 0.8016 0.6395 0.6395 0.5821 0.4585 0.4585 0.1323 0.2987 0.2987 0.3333 0.3086 0.2454 0.2454 0.2263 0.2089 0.1993 0.1737 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78395992 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400115.40307380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20718415 PAW double counting = 62548.88095839 -60927.11447559 entropy T*S EENTRO = -0.00615581 eigenvalues EBANDS = -2379.37343279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97764739 eV energy without entropy = -412.97149157 energy(sigma->0) = -412.97559545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16933 total energy-change (2. order) :-0.6615714E+00 (-0.2900364E-01) number of electron 674.0000015 magnetization 0.5460072 augmentation part 199.9448824 magnetization -0.9062700 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.108737 electrons x Angstroem Tr[quadrupol] -14411.293665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 3.592234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46630E+00 rms(broyden)= 0.46628E+00 rms(prec ) = 0.51487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 15.8613 3.0000 3.0000 2.1166 1.7251 1.7251 1.0247 1.0247 0.8007 0.8007 0.5991 0.5991 0.6044 0.5413 0.5413 0.2983 0.2983 0.3270 0.3270 0.1323 0.2673 0.2556 0.2400 0.2089 0.1993 0.1797 0.1738 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24406784 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400088.43064386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26612501 PAW double counting = 62481.00378072 -60859.41925610 entropy T*S EENTRO = 0.01548815 eigenvalues EBANDS = -2406.36616864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63921874 eV energy without entropy = -413.65470689 energy(sigma->0) = -413.64438146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15995 total energy-change (2. order) :-0.4070717E+00 (-0.2102191E-01) number of electron 674.0000015 magnetization 0.5781878 augmentation part 200.0246805 magnetization 0.6005155 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.102953 electrons x Angstroem Tr[quadrupol] -14411.187554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction 3.401158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42112E+00 rms(broyden)= 0.42112E+00 rms(prec ) = 0.46163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 15.8809 2.9909 2.9909 2.1011 1.7188 1.7188 1.0147 1.0147 0.8002 0.8002 0.6121 0.6121 0.6010 0.5264 0.5264 0.2983 0.2983 0.3265 0.3171 0.1323 0.2493 0.2493 0.2319 0.2091 0.1993 0.1737 0.1795 0.1502 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05302751 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400069.07625343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69186360 PAW double counting = 62430.49161114 -60809.05957572 entropy T*S EENTRO = 0.00907268 eigenvalues EBANDS = -2425.20342441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04629047 eV energy without entropy = -414.05536316 energy(sigma->0) = -414.04931470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) : 0.1587163E+00 (-0.1439908E-03) number of electron 674.0000015 magnetization 1.2600372 augmentation part 200.0235033 magnetization 1.3053130 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.101699 electrons x Angstroem Tr[quadrupol] -14411.200402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 3.359744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41196E+00 rms(broyden)= 0.41196E+00 rms(prec ) = 0.45388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 15.8310 3.0441 3.0441 2.0537 1.7372 1.7372 1.0173 1.0173 0.7952 0.7952 0.6503 0.6503 0.5954 0.5954 0.6183 0.5296 0.5296 0.3484 0.2987 0.2987 0.1323 0.3089 0.2761 0.2512 0.2419 0.2088 0.1993 0.1798 0.1736 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01162115 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400069.24298511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85622331 PAW double counting = 62433.81770495 -60812.39455960 entropy T*S EENTRO = 0.00875743 eigenvalues EBANDS = -2424.99172440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88757413 eV energy without entropy = -413.89633156 energy(sigma->0) = -413.89049328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13992 total energy-change (2. order) :-0.4764821E+00 (-0.1818131E-02) number of electron 674.0000015 magnetization 1.0907051 augmentation part 200.0233056 magnetization 1.1200903 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.104599 electrons x Angstroem Tr[quadrupol] -14410.988708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction 3.455549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34254E+00 rms(broyden)= 0.34254E+00 rms(prec ) = 0.38724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 17.2083 3.0163 3.0163 1.9099 1.8370 1.8370 1.1122 1.1122 0.9390 0.9390 0.7831 0.7831 0.6552 0.5739 0.5739 0.5592 0.5592 0.3670 0.3539 0.2988 0.2988 0.1323 0.2965 0.2630 0.2493 0.2409 0.2087 0.1993 0.1798 0.1736 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10740916 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400061.27520330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34166727 PAW double counting = 62461.69593348 -60840.45536824 entropy T*S EENTRO = 0.00780451 eigenvalues EBANDS = -2432.83368722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36405618 eV energy without entropy = -414.37186070 energy(sigma->0) = -414.36665769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15744 total energy-change (2. order) :-0.6591311E+00 (-0.4648413E-02) number of electron 674.0000015 magnetization 0.4577331 augmentation part 200.0622345 magnetization 0.6365867 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.111087 electrons x Angstroem Tr[quadrupol] -14410.461599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 3.669865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27661E+00 rms(broyden)= 0.27661E+00 rms(prec ) = 0.31772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 18.6538 2.9354 2.9354 2.0233 2.0233 1.5763 1.3089 1.3089 0.9186 0.9186 0.7787 0.7787 0.5765 0.5765 0.6115 0.6046 0.6046 0.3879 0.3695 0.2988 0.2988 0.1323 0.3013 0.2800 0.2502 0.2422 0.1993 0.2090 0.2095 0.1798 0.1736 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32168373 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400038.50900334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51672411 PAW double counting = 62489.45020261 -60868.56232529 entropy T*S EENTRO = 0.00660351 eigenvalues EBANDS = -2455.29446074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02318727 eV energy without entropy = -415.02979077 energy(sigma->0) = -415.02538844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14814 total energy-change (2. order) :-0.3061138E+00 (-0.2308928E-02) number of electron 674.0000015 magnetization 0.4784255 augmentation part 200.1030502 magnetization 0.8035226 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.110285 electrons x Angstroem Tr[quadrupol] -14410.221618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 6.604833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21385E+00 rms(broyden)= 0.21384E+00 rms(prec ) = 0.24179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 19.8768 2.8619 2.8619 2.2121 2.2121 1.4608 1.4608 1.3532 0.9176 0.9176 0.7956 0.7956 0.6756 0.6756 0.5675 0.5675 0.5541 0.4335 0.4335 0.3447 0.2988 0.2988 0.1323 0.2997 0.2671 0.2504 0.2411 0.2088 0.1993 0.1799 0.1673 0.1735 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25665721 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400018.14294502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03101012 PAW double counting = 62508.58111221 -60888.01396514 entropy T*S EENTRO = 0.00604348 eigenvalues EBANDS = -2478.09460212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32930111 eV energy without entropy = -415.33534459 energy(sigma->0) = -415.33131561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13397 total energy-change (2. order) :-0.3193730E+00 (-0.1144320E-02) number of electron 674.0000015 magnetization 1.3342266 augmentation part 200.1246773 magnetization 1.6323167 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.131199 electrons x Angstroem Tr[quadrupol] -14409.870785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 9.423155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17146E+00 rms(broyden)= 0.17146E+00 rms(prec ) = 0.19650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 20.7225 2.8307 2.8307 2.3941 2.3941 1.5750 1.5750 1.2872 0.9646 0.9646 0.8069 0.8069 0.7303 0.7303 0.5654 0.5654 0.5804 0.5087 0.5087 0.1323 0.3507 0.2988 0.2988 0.3072 0.2865 0.2543 0.2505 0.2411 0.2088 0.1993 0.1797 0.1736 0.1687 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.07483119 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -400002.52543678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59476351 PAW double counting = 62530.76163037 -60910.43604270 entropy T*S EENTRO = 0.00580456 eigenvalues EBANDS = -2496.17161241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64867413 eV energy without entropy = -415.65447869 energy(sigma->0) = -415.65060898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13517 total energy-change (2. order) :-0.3746038E+00 (-0.1254799E-02) number of electron 674.0000015 magnetization 1.7458082 augmentation part 200.1402421 magnetization 1.8418496 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.159585 electrons x Angstroem Tr[quadrupol] -14409.026215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction 7.652760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12388E+00 rms(broyden)= 0.12388E+00 rms(prec ) = 0.14581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 20.8339 2.8189 2.8189 2.5025 2.5025 1.6172 1.6172 1.2697 1.0065 1.0065 0.8125 0.8125 0.7953 0.7953 0.5710 0.5710 0.6044 0.5539 0.5539 0.3908 0.3544 0.2988 0.2988 0.1323 0.3025 0.2757 0.2494 0.2494 0.2402 0.2088 0.1993 0.1798 0.1735 0.1686 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.30419504 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399982.21150611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12374739 PAW double counting = 62559.55601159 -60939.40806219 entropy T*S EENTRO = 0.00385233 eigenvalues EBANDS = -2514.43890409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02327790 eV energy without entropy = -416.02713023 energy(sigma->0) = -416.02456201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13023 total energy-change (2. order) :-0.1759183E+00 (-0.9549048E-03) number of electron 674.0000015 magnetization 2.2274721 augmentation part 200.1520416 magnetization 2.1903845 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197262 electrons x Angstroem Tr[quadrupol] -14408.239573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 7.105331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94449E-01 rms(broyden)= 0.94448E-01 rms(prec ) = 0.10988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 20.9406 2.8012 2.8012 2.4362 2.3225 2.3225 1.3047 1.3047 1.0047 1.0047 1.0254 1.0254 0.8023 0.8023 0.6453 0.6453 0.5550 0.5550 0.4984 0.4984 0.1323 0.3678 0.2988 0.2988 0.3297 0.2984 0.2749 0.2490 0.2475 0.2402 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75637226 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399961.65954271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87713367 PAW double counting = 62574.91824837 -60954.84856958 entropy T*S EENTRO = 0.00308012 eigenvalues EBANDS = -2534.29330648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19919622 eV energy without entropy = -416.20227634 energy(sigma->0) = -416.20022293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13438 total energy-change (2. order) :-0.1318011E+00 (-0.1292566E-02) number of electron 674.0000015 magnetization 2.1638240 augmentation part 200.1709341 magnetization 1.9758702 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.249198 electrons x Angstroem Tr[quadrupol] -14407.431603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001817 eV added-field ion interaction 12.693598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84680E-01 rms(broyden)= 0.84678E-01 rms(prec ) = 0.90446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 21.4348 2.7636 2.7636 2.9999 2.5441 2.5441 1.2333 1.2333 1.0266 1.0266 1.0671 1.0671 0.7988 0.7988 0.7166 0.7166 0.5563 0.5563 0.5064 0.5064 0.5009 0.1323 0.3538 0.2988 0.2988 0.3110 0.2994 0.2712 0.2497 0.2441 0.2390 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34396115 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399931.91360443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66459456 PAW double counting = 62584.82003073 -60964.75300976 entropy T*S EENTRO = 0.00257078 eigenvalues EBANDS = -2569.54292852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33099735 eV energy without entropy = -416.33356813 energy(sigma->0) = -416.33185428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12812 total energy-change (2. order) :-0.6469996E-01 (-0.9283059E-03) number of electron 674.0000015 magnetization 1.3080803 augmentation part 200.1859215 magnetization 1.0729886 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.288750 electrons x Angstroem Tr[quadrupol] -14406.542385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002439 eV added-field ion interaction 13.846788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80300E-01 rms(broyden)= 0.80297E-01 rms(prec ) = 0.81415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 22.1463 3.4180 2.7550 2.7550 2.7051 2.7051 1.2541 1.2541 1.2155 1.2155 1.0033 1.0033 0.7995 0.7995 0.7294 0.7294 0.5627 0.5627 0.5895 0.5102 0.5102 0.1323 0.3723 0.3464 0.2988 0.2988 0.3050 0.2880 0.2707 0.2499 0.2441 0.2394 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49652844 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399906.18716448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53988736 PAW double counting = 62586.20868293 -60966.09712820 entropy T*S EENTRO = 0.00233632 eigenvalues EBANDS = -2596.40622783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39569730 eV energy without entropy = -416.39803362 energy(sigma->0) = -416.39647608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) :-0.1404096E+00 (-0.8206623E-03) number of electron 674.0000015 magnetization 0.7332744 augmentation part 200.1961329 magnetization 0.6104586 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.312708 electrons x Angstroem Tr[quadrupol] -14405.816095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002861 eV added-field ion interaction 14.062679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53843E-01 rms(broyden)= 0.53841E-01 rms(prec ) = 0.57784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 22.5126 3.9999 2.7632 2.7632 2.6335 2.6335 1.3423 1.3423 1.2920 1.2920 0.9745 0.9745 0.7999 0.7999 0.7373 0.7373 0.5572 0.5572 0.6474 0.5143 0.5143 0.5194 0.1323 0.3574 0.2988 0.2988 0.3245 0.3013 0.2833 0.2666 0.2499 0.2437 0.2392 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.71199795 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399885.82854638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35784452 PAW double counting = 62576.75397024 -60956.54543310 entropy T*S EENTRO = 0.00222016 eigenvalues EBANDS = -2617.03554843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53610690 eV energy without entropy = -416.53832706 energy(sigma->0) = -416.53684695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.7028759E-01 (-0.3793253E-03) number of electron 674.0000015 magnetization 0.6696168 augmentation part 200.1974438 magnetization 0.6368824 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.316549 electrons x Angstroem Tr[quadrupol] -14405.470547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002931 eV added-field ion interaction 13.290923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42972E-01 rms(broyden)= 0.42971E-01 rms(prec ) = 0.46101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 22.5766 4.9715 2.7677 2.7677 2.5034 2.5034 1.7946 1.3541 1.3541 0.9812 0.9812 1.0111 0.7999 0.7999 0.9035 0.9035 0.7412 0.5632 0.5632 0.6037 0.5149 0.5149 0.3795 0.1323 0.3535 0.2988 0.2988 0.3157 0.2987 0.2758 0.2591 0.2501 0.2433 0.2392 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.94017155 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399877.06944730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26895541 PAW double counting = 62574.37535194 -60954.13581978 entropy T*S EENTRO = 0.00243480 eigenvalues EBANDS = -2625.03542924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60639449 eV energy without entropy = -416.60882930 energy(sigma->0) = -416.60720609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12213 total energy-change (2. order) :-0.7956938E-01 (-0.8813219E-03) number of electron 674.0000015 magnetization 0.7160172 augmentation part 200.1920638 magnetization 0.6519075 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.318977 electrons x Angstroem Tr[quadrupol] -14404.900233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002977 eV added-field ion interaction 12.441167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38896E-01 rms(broyden)= 0.38895E-01 rms(prec ) = 0.41896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 22.4902 6.0770 2.7597 2.7597 2.6145 2.6145 2.3081 1.3276 1.3276 1.1477 1.1477 0.9846 0.9846 0.8001 0.8001 0.7530 0.7530 0.5619 0.5619 0.6148 0.5223 0.5223 0.5119 0.1323 0.3663 0.2988 0.2988 0.3441 0.3039 0.2979 0.2713 0.2507 0.2507 0.2431 0.2391 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.09037010 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399862.76219197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16088367 PAW double counting = 62587.37708188 -60967.18070083 entropy T*S EENTRO = 0.00222266 eigenvalues EBANDS = -2638.42101753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68596387 eV energy without entropy = -416.68818654 energy(sigma->0) = -416.68670476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.6182185E-01 (-0.5766572E-03) number of electron 674.0000015 magnetization 0.5262730 augmentation part 200.1878256 magnetization 0.4279268 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.309729 electrons x Angstroem Tr[quadrupol] -14404.660842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002807 eV added-field ion interaction 12.080454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37713E-01 rms(broyden)= 0.37713E-01 rms(prec ) = 0.40911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 22.4822 7.0274 2.7561 2.7561 2.7342 2.7342 2.4482 1.3167 1.3167 1.1802 1.1802 0.9833 0.9833 0.8005 0.8005 0.7948 0.7948 0.5621 0.5621 0.6033 0.6033 0.5142 0.5142 0.4046 0.1323 0.3562 0.2988 0.2988 0.3279 0.3037 0.2883 0.2719 0.2482 0.2482 0.2432 0.2391 0.2088 0.1993 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.72982739 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399856.76935122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09351733 PAW double counting = 62590.48261973 -60970.28163767 entropy T*S EENTRO = 0.00220737 eigenvalues EBANDS = -2644.05235680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74778572 eV energy without entropy = -416.74999309 energy(sigma->0) = -416.74852151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.6121949E-01 (-0.2729444E-03) number of electron 674.0000015 magnetization 0.3048041 augmentation part 200.1850135 magnetization 0.2298761 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.294025 electrons x Angstroem Tr[quadrupol] -14404.624016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002529 eV added-field ion interaction 11.467937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28648E-01 rms(broyden)= 0.28647E-01 rms(prec ) = 0.33674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 22.5855 8.6139 2.7571 2.7571 2.8200 2.8200 2.5060 1.3424 1.3424 1.1517 1.1517 0.9828 0.9828 0.8006 0.8006 0.8387 0.8387 0.7656 0.7656 0.5623 0.5623 0.5862 0.5051 0.5051 0.1323 0.3728 0.3556 0.2988 0.2988 0.3155 0.3002 0.2828 0.2694 0.2088 0.1993 0.2494 0.2455 0.2393 0.2413 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11758779 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399856.23539319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03844272 PAW double counting = 62585.21803424 -60964.98601842 entropy T*S EENTRO = 0.00242550 eigenvalues EBANDS = -2644.01147199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80900521 eV energy without entropy = -416.81143071 energy(sigma->0) = -416.80981371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.6244008E-01 (-0.2504177E-03) number of electron 674.0000015 magnetization 0.1354614 augmentation part 200.1823526 magnetization 0.0897841 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.278486 electrons x Angstroem Tr[quadrupol] -14404.628196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 10.861897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21232E-01 rms(broyden)= 0.21232E-01 rms(prec ) = 0.25537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 22.6538 9.5250 2.7583 2.7583 2.9026 2.9026 2.5409 1.3612 1.3612 1.1986 1.1986 1.1872 0.9848 0.9848 0.8005 0.8005 0.8020 0.8020 0.5621 0.5621 0.6603 0.6248 0.5100 0.5100 0.4111 0.1323 0.3660 0.2988 0.2988 0.3446 0.3101 0.2995 0.2772 0.2699 0.2088 0.1993 0.2497 0.2444 0.2395 0.2410 0.1798 0.1736 0.1684 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.51180798 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399856.63248473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98050100 PAW double counting = 62582.24421107 -60962.01271467 entropy T*S EENTRO = 0.00234772 eigenvalues EBANDS = -2643.01250180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87144529 eV energy without entropy = -416.87379301 energy(sigma->0) = -416.87222787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.5954594E-01 (-0.1814341E-03) number of electron 674.0000015 magnetization -0.1175509 augmentation part 200.1811013 magnetization -0.1363229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.261564 electrons x Angstroem Tr[quadrupol] -14404.665666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002002 eV added-field ion interaction 10.201855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16382E-01 rms(broyden)= 0.16381E-01 rms(prec ) = 0.20880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 22.9517 9.3983 2.7082 2.7082 2.5459 2.5459 1.6557 1.4431 1.4431 0.9335 0.9335 1.0281 1.0281 0.6504 0.6504 0.5545 0.5545 0.6184 0.6184 0.6270 0.5908 0.3991 0.3834 0.1437 0.3517 0.3293 0.1641 0.1678 0.1753 0.1803 0.3066 0.2998 0.1992 0.2132 0.2765 0.2686 0.2487 0.2393 0.2406 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85203322 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399857.98407899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92724675 PAW double counting = 62581.06886652 -60960.85729453 entropy T*S EENTRO = 0.00236165 eigenvalues EBANDS = -2640.98751400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93099124 eV energy without entropy = -416.93335288 energy(sigma->0) = -416.93177845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.3305892E-01 (-0.9712725E-04) number of electron 674.0000015 magnetization -0.1038897 augmentation part 200.1799066 magnetization -0.0655989 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.242291 electrons x Angstroem Tr[quadrupol] -14404.805389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001717 eV added-field ion interaction 9.450138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12541E-01 rms(broyden)= 0.12540E-01 rms(prec ) = 0.14160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 22.8490 9.9550 2.7224 2.7224 2.8286 2.5402 2.0382 1.4760 1.4760 0.9311 0.9311 1.0210 1.0210 0.6612 0.6612 0.5572 0.5572 0.6662 0.6662 0.5951 0.5951 0.5258 0.3891 0.1441 0.3698 0.3515 0.1641 0.1679 0.1754 0.1803 0.3214 0.1992 0.2132 0.3041 0.2998 0.2745 0.2685 0.2392 0.2404 0.2486 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10060027 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399862.25264564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91104182 PAW double counting = 62576.02230592 -60955.79485510 entropy T*S EENTRO = 0.00257595 eigenvalues EBANDS = -2636.00046152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96405016 eV energy without entropy = -416.96662610 energy(sigma->0) = -416.96490880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.3526174E-01 (-0.4951435E-04) number of electron 674.0000015 magnetization -0.0142328 augmentation part 200.1787338 magnetization 0.0209117 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232524 electrons x Angstroem Tr[quadrupol] -14404.840715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001582 eV added-field ion interaction 9.069199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10183E-01 rms(broyden)= 0.10182E-01 rms(prec ) = 0.11887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 22.6569 10.9309 2.7245 2.7245 3.1085 2.4472 2.4472 1.5311 1.5311 0.9321 0.9321 1.0629 1.0629 0.7461 0.7461 0.6664 0.6664 0.5667 0.5667 0.5908 0.5908 0.5783 0.3928 0.1441 0.3797 0.3541 0.1641 0.1679 0.1754 0.1802 0.3352 0.1992 0.2132 0.3084 0.3028 0.2891 0.2703 0.2703 0.2393 0.2404 0.2485 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71979747 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399863.51823206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88411432 PAW double counting = 62576.11256778 -60955.88720449 entropy T*S EENTRO = 0.00252519 eigenvalues EBANDS = -2634.36026826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99931189 eV energy without entropy = -417.00183709 energy(sigma->0) = -417.00015363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11463 total energy-change (2. order) :-0.3751040E-01 (-0.5476476E-04) number of electron 674.0000015 magnetization 0.0382395 augmentation part 200.1770362 magnetization 0.0500599 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.223683 electrons x Angstroem Tr[quadrupol] -14404.865389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001464 eV added-field ion interaction 8.724384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59095E-02 rms(broyden)= 0.59092E-02 rms(prec ) = 0.70318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 22.5785 11.4989 3.3693 2.7200 2.7200 2.5079 2.5079 1.5630 1.5630 0.9342 0.9342 1.0780 1.0780 0.8159 0.8159 0.6692 0.6692 0.5581 0.5581 0.6134 0.5820 0.5820 0.4876 0.3880 0.1439 0.3767 0.3507 0.1641 0.1679 0.1755 0.1801 0.3278 0.1992 0.2132 0.3059 0.3010 0.2764 0.2697 0.2393 0.2403 0.2516 0.2497 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.37510049 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399864.57199984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85396015 PAW double counting = 62576.57374575 -60956.34277963 entropy T*S EENTRO = 0.00255078 eigenvalues EBANDS = -2632.97478813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03682229 eV energy without entropy = -417.03937307 energy(sigma->0) = -417.03767255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9931 total energy-change (2. order) :-0.1238545E-01 (-0.1417467E-04) number of electron 674.0000015 magnetization 0.0229372 augmentation part 200.1768308 magnetization 0.0207928 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.222317 electrons x Angstroem Tr[quadrupol] -14405.203967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction 15.304213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44979E-02 rms(broyden)= 0.44976E-02 rms(prec ) = 0.47021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 22.5950 11.6054 3.7614 2.7212 2.7212 2.5069 2.5069 1.5434 1.5434 0.9352 0.9352 1.0177 1.0177 1.0301 0.8937 0.6705 0.6705 0.6933 0.5516 0.5516 0.5859 0.5859 0.5277 0.4074 0.1466 0.3781 0.3542 0.3437 0.1642 0.1677 0.1754 0.1801 0.1992 0.2127 0.3052 0.3052 0.2943 0.2763 0.2667 0.2394 0.2402 0.2511 0.2483 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.95494719 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399865.05948996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84333956 PAW double counting = 62576.39981206 -60956.16245765 entropy T*S EENTRO = 0.00250547 eigenvalues EBANDS = -2639.07525254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04920774 eV energy without entropy = -417.05171321 energy(sigma->0) = -417.05004290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8067 total energy-change (2. order) :-0.3723030E-02 (-0.3974694E-05) number of electron 674.0000015 magnetization -0.0056862 augmentation part 200.1770077 magnetization -0.0068582 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.218111 electrons x Angstroem Tr[quadrupol] -14405.370917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001392 eV added-field ion interaction 18.268524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44688E-02 rms(broyden)= 0.44686E-02 rms(prec ) = 0.59822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 19.7539 10.6089 3.9597 2.4595 2.4595 2.1836 1.9895 1.5193 0.8887 0.8887 0.9661 0.8339 0.8339 0.9061 0.6365 0.6365 0.7360 0.7360 0.5985 0.5985 0.4402 0.0993 0.3791 0.3791 0.3526 0.3320 0.1641 0.1683 0.1745 0.1809 0.2002 0.3079 0.3001 0.2755 0.2682 0.2511 0.2473 0.2389 0.2389 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.91931193 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399865.47026887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84106833 PAW double counting = 62575.40069836 -60955.15495109 entropy T*S EENTRO = 0.00253861 eigenvalues EBANDS = -2641.63871620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05293077 eV energy without entropy = -417.05546939 energy(sigma->0) = -417.05377698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7909 total energy-change (2. order) :-0.3097196E-02 (-0.4318521E-05) number of electron 674.0000015 magnetization -0.0318238 augmentation part 200.1772897 magnetization -0.0286650 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.214732 electrons x Angstroem Tr[quadrupol] -14405.132237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001349 eV added-field ion interaction 12.860035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25222E-02 rms(broyden)= 0.25220E-02 rms(prec ) = 0.32896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 19.7527 10.8459 4.2561 2.4864 2.4864 2.0854 2.0854 1.7248 0.8929 0.8929 1.1542 0.8537 0.8537 0.8365 0.8365 0.7417 0.6260 0.6260 0.5964 0.5964 0.4926 0.4331 0.1099 0.3836 0.3670 0.3526 0.3297 0.1641 0.1681 0.1737 0.1802 0.2000 0.3071 0.3002 0.2745 0.2685 0.2511 0.2457 0.2391 0.2391 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51086609 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.09308084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83943795 PAW double counting = 62574.98079813 -60954.73104553 entropy T*S EENTRO = 0.00255523 eigenvalues EBANDS = -2635.61294715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05602797 eV energy without entropy = -417.05858320 energy(sigma->0) = -417.05687971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7216 total energy-change (2. order) :-0.1286467E-02 (-0.2049399E-05) number of electron 674.0000015 magnetization -0.0250493 augmentation part 200.1774656 magnetization -0.0164867 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.213247 electrons x Angstroem Tr[quadrupol] -14405.014417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction 10.226094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21279E-02 rms(broyden)= 0.21277E-02 rms(prec ) = 0.21732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 19.8836 11.2095 4.3272 2.4412 2.4412 2.2036 2.2036 1.7723 1.2572 0.9063 0.9063 0.8483 0.8483 0.8472 0.8472 0.6057 0.6057 0.6844 0.6844 0.6117 0.6117 0.4550 0.1042 0.3843 0.3674 0.3535 0.1641 0.1679 0.1726 0.1798 0.2002 0.3298 0.3045 0.3045 0.3058 0.2748 0.2692 0.2500 0.2463 0.2379 0.2379 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87694306 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.47227454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83899299 PAW double counting = 62575.00098304 -60954.75171798 entropy T*S EENTRO = 0.00256927 eigenvalues EBANDS = -2632.60019842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05731444 eV energy without entropy = -417.05988370 energy(sigma->0) = -417.05817086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6563 total energy-change (2. order) :-0.4133505E-03 (-0.8319833E-06) number of electron 674.0000015 magnetization -0.0227921 augmentation part 200.1773407 magnetization -0.0161128 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.212985 electrons x Angstroem Tr[quadrupol] -14404.983897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001327 eV added-field ion interaction 9.578060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17646E-02 rms(broyden)= 0.17644E-02 rms(prec ) = 0.18767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 20.1045 11.3636 4.3143 2.4426 2.4426 2.1773 2.1773 1.8999 1.4121 0.9150 0.9150 0.8869 0.8869 0.8221 0.8221 0.6424 0.6424 0.7734 0.7734 0.6180 0.5899 0.5899 0.4553 0.1045 0.3840 0.3689 0.3536 0.3297 0.1642 0.1682 0.1728 0.1794 0.2001 0.3074 0.3003 0.2752 0.2711 0.2326 0.2550 0.2375 0.2494 0.2458 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22891265 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.66134645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83960494 PAW double counting = 62575.21103878 -60954.96180978 entropy T*S EENTRO = 0.00258005 eigenvalues EBANDS = -2631.76409612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05772779 eV energy without entropy = -417.06030784 energy(sigma->0) = -417.05858780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5403 total energy-change (2. order) : 0.1092623E-04 (-0.2378021E-06) number of electron 674.0000015 magnetization -0.0136812 augmentation part 200.1774945 magnetization -0.0069311 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.213062 electrons x Angstroem Tr[quadrupol] -14404.980471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001328 eV added-field ion interaction 9.581514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13878E-02 rms(broyden)= 0.13876E-02 rms(prec ) = 0.14174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 20.1258 11.4739 4.3460 2.4524 2.4524 2.3131 2.3131 2.0124 1.6414 0.8956 0.8956 0.9217 0.9217 0.8734 0.8734 0.7847 0.7847 0.7371 0.6191 0.6191 0.5933 0.5933 0.4554 0.0982 0.4002 0.3718 0.3578 0.3352 0.1640 0.1797 0.1682 0.1729 0.3196 0.2004 0.2107 0.3068 0.2993 0.2751 0.2698 0.2551 0.2491 0.2383 0.2410 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23236587 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.65424856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83950671 PAW double counting = 62575.38957308 -60955.14206402 entropy T*S EENTRO = 0.00257065 eigenvalues EBANDS = -2631.77280873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05771686 eV energy without entropy = -417.06028751 energy(sigma->0) = -417.05857374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6170 total energy-change (2. order) :-0.1630389E-03 (-0.3602081E-06) number of electron 674.0000015 magnetization -0.0085617 augmentation part 200.1774751 magnetization -0.0038597 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.213225 electrons x Angstroem Tr[quadrupol] -14405.072215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction 11.497389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74139E-03 rms(broyden)= 0.74105E-03 rms(prec ) = 0.78146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 11.7789 7.6598 2.8994 2.4407 2.4407 1.8337 1.8337 1.7014 1.7014 0.7677 0.7677 0.8611 0.8611 0.9624 0.7156 0.7156 0.7947 0.7500 0.5843 0.5843 0.5530 0.0891 0.3920 0.3844 0.3574 0.1639 0.1683 0.1738 0.1799 0.3291 0.2091 0.3112 0.2997 0.2842 0.2708 0.2708 0.2362 0.2463 0.2463 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14823894 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.65920638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83961248 PAW double counting = 62575.73154084 -60955.48588772 entropy T*S EENTRO = 0.00257516 eigenvalues EBANDS = -2633.68214136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05787990 eV energy without entropy = -417.06045506 energy(sigma->0) = -417.05873829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3974 total energy-change (2. order) :-0.9791452E-04 (-0.1344417E-06) number of electron 674.0000015 magnetization -0.0057251 augmentation part 200.1774250 magnetization -0.0023665 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.213294 electrons x Angstroem Tr[quadrupol] -14405.133245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction 12.773913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53602E-03 rms(broyden)= 0.53556E-03 rms(prec ) = 0.56403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 11.7787 7.6882 2.9101 2.9101 2.3155 1.8160 1.8160 1.7609 1.7609 0.8798 0.8798 0.7470 0.7470 0.9845 0.8647 0.7049 0.7049 0.7406 0.6236 0.5839 0.5839 0.0886 0.4294 0.3894 0.3554 0.3432 0.1639 0.1683 0.1738 0.1795 0.1999 0.3189 0.3050 0.2952 0.2792 0.2693 0.2693 0.2361 0.2455 0.2455 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.42476180 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.64739301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83960953 PAW double counting = 62575.81286688 -60955.56749515 entropy T*S EENTRO = 0.00257060 eigenvalues EBANDS = -2634.97028661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05797781 eV energy without entropy = -417.06054842 energy(sigma->0) = -417.05883468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.9914059E-04 (-0.1351593E-06) number of electron 674.0000015 magnetization -0.0043461 augmentation part 200.1773729 magnetization -0.0017519 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.213391 electrons x Angstroem Tr[quadrupol] -14405.131152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction 12.779748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38371E-03 rms(broyden)= 0.38307E-03 rms(prec ) = 0.41879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 11.7886 7.7019 2.9885 2.9885 2.3619 1.8198 1.8198 1.9023 1.7167 0.9295 0.9295 1.0129 1.0129 0.7249 0.7249 0.7933 0.6769 0.6769 0.7325 0.6141 0.5715 0.5715 0.0888 0.4004 0.3793 0.3572 0.1639 0.1683 0.1740 0.1796 0.3369 0.1989 0.3183 0.3016 0.2933 0.2362 0.2407 0.2450 0.2450 0.2747 0.2687 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43059538 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.69417240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83984829 PAW double counting = 62575.84359767 -60955.59834195 entropy T*S EENTRO = 0.00256916 eigenvalues EBANDS = -2634.92956126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05807695 eV energy without entropy = -417.06064612 energy(sigma->0) = -417.05893334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3565 total energy-change (2. order) :-0.8697770E-04 (-0.8763775E-07) number of electron 674.0000015 magnetization -0.0036778 augmentation part 200.1773387 magnetization -0.0016882 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.213618 electrons x Angstroem Tr[quadrupol] -14405.127224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction 12.793331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33973E-03 rms(broyden)= 0.33902E-03 rms(prec ) = 0.38229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 11.8072 7.7529 3.1678 3.1678 2.4333 1.8251 1.8251 1.9160 1.7185 1.3560 1.0884 0.9051 0.9051 0.7538 0.7538 0.8362 0.7053 0.7053 0.7439 0.6561 0.5727 0.5727 0.0889 0.4185 0.3868 0.3709 0.3556 0.1639 0.1683 0.1739 0.1796 0.3314 0.1989 0.3107 0.3015 0.2928 0.2739 0.2690 0.2595 0.2361 0.2450 0.2450 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44417579 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.68543519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83986390 PAW double counting = 62575.79370155 -60955.54835117 entropy T*S EENTRO = 0.00257053 eigenvalues EBANDS = -2634.95207747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05816393 eV energy without entropy = -417.06073446 energy(sigma->0) = -417.05902078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4072 total energy-change (2. order) :-0.1202257E-03 (-0.1111553E-06) number of electron 674.0000015 magnetization -0.0040540 augmentation part 200.1773080 magnetization -0.0027147 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.213894 electrons x Angstroem Tr[quadrupol] -14405.154136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001338 eV added-field ion interaction 13.448028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29921E-03 rms(broyden)= 0.29840E-03 rms(prec ) = 0.32671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 11.8457 7.7538 3.5710 3.5710 2.4352 1.8256 1.8256 1.9146 1.8063 1.5837 1.0639 0.8940 0.8940 0.7558 0.7558 0.8428 0.7606 0.7528 0.6887 0.6887 0.5739 0.5739 0.5059 0.0873 0.4104 0.3799 0.3583 0.1640 0.1683 0.1737 0.1797 0.3355 0.1954 0.3124 0.3055 0.2988 0.2853 0.2739 0.2697 0.2599 0.2358 0.2446 0.2446 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.09886887 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.66694068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83984491 PAW double counting = 62575.67153625 -60955.42580947 entropy T*S EENTRO = 0.00257035 eigenvalues EBANDS = -2635.62574253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05828416 eV energy without entropy = -417.06085451 energy(sigma->0) = -417.05914094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3155 total energy-change (2. order) :-0.7442302E-04 (-0.4539180E-07) number of electron 674.0000015 magnetization -0.0019430 augmentation part 200.1773045 magnetization -0.0006532 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214075 electrons x Angstroem Tr[quadrupol] -14405.183073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction 14.098152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28369E-03 rms(broyden)= 0.28283E-03 rms(prec ) = 0.30511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 11.8602 4.1100 3.2428 3.2428 2.0295 1.6635 1.6635 1.7218 1.4338 0.7046 0.7046 0.9086 0.9086 1.0196 0.9171 0.8298 0.8298 0.6627 0.6627 0.6130 0.5164 0.0834 0.4306 0.3854 0.3640 0.1638 0.1682 0.1792 0.1916 0.3298 0.3126 0.3031 0.2285 0.2861 0.2380 0.2430 0.2513 0.2587 0.2731 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.74899068 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.65616403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83983989 PAW double counting = 62575.64225683 -60955.39664440 entropy T*S EENTRO = 0.00256756 eigenvalues EBANDS = -2636.28659325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05835858 eV energy without entropy = -417.06092614 energy(sigma->0) = -417.05921444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3001 total energy-change (2. order) :-0.4225572E-04 (-0.2922730E-07) number of electron 674.0000015 magnetization -0.0043548 augmentation part 200.1772831 magnetization -0.0036285 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214225 electrons x Angstroem Tr[quadrupol] -14405.180351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction 14.108007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17637E-03 rms(broyden)= 0.17500E-03 rms(prec ) = 0.18879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 11.8894 5.5924 3.4996 3.4996 2.1915 2.0068 1.3537 1.3537 1.6391 1.0080 1.0080 0.6966 0.6966 0.9763 0.8935 0.8935 0.8970 0.6799 0.6799 0.6413 0.5294 0.5159 0.0873 0.4045 0.3757 0.1638 0.1682 0.1798 0.1824 0.3398 0.2175 0.3243 0.3130 0.3030 0.2859 0.2385 0.2433 0.2488 0.2564 0.2713 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.75884373 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.65281642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83987644 PAW double counting = 62575.65582287 -60955.41037556 entropy T*S EENTRO = 0.00256820 eigenvalues EBANDS = -2636.29970824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05840084 eV energy without entropy = -417.06096904 energy(sigma->0) = -417.05925690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2773 total energy-change (2. order) :-0.6645171E-04 (-0.3218892E-07) number of electron 674.0000015 magnetization -0.0031117 augmentation part 200.1773070 magnetization -0.0018887 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214399 electrons x Angstroem Tr[quadrupol] -14405.177161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 14.119475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23312E-03 rms(broyden)= 0.23209E-03 rms(prec ) = 0.24354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 11.8936 6.2680 3.5814 3.5814 2.2446 2.1109 1.4990 1.4990 1.7346 1.0889 1.0889 0.7163 0.7163 0.9138 0.9138 0.9491 0.7971 0.7971 0.6865 0.6404 0.5822 0.5161 0.0890 0.4134 0.3768 0.1638 0.1681 0.1804 0.1804 0.3533 0.2153 0.3259 0.3127 0.3021 0.2358 0.2431 0.2490 0.2575 0.2867 0.2745 0.2745 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.77031017 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.63782746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83976927 PAW double counting = 62575.62397765 -60955.37870333 entropy T*S EENTRO = 0.00256980 eigenvalues EBANDS = -2636.32595154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05846729 eV energy without entropy = -417.06103709 energy(sigma->0) = -417.05932389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2910 total energy-change (2. order) :-0.4740690E-04 (-0.3202899E-07) number of electron 674.0000015 magnetization -0.0019694 augmentation part 200.1773022 magnetization -0.0011042 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214515 electrons x Angstroem Tr[quadrupol] -14405.206632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction 14.767160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14791E-03 rms(broyden)= 0.14627E-03 rms(prec ) = 0.15350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 11.9380 7.1631 3.5954 3.5954 2.2301 2.1000 1.6001 1.6001 1.8439 1.1445 1.1445 0.7087 0.7087 0.9074 0.9074 0.9028 0.8059 0.8059 0.6741 0.6741 0.6029 0.5155 0.4910 0.0903 0.3997 0.3773 0.1638 0.1681 0.1788 0.1788 0.3489 0.2062 0.3251 0.3097 0.3002 0.2356 0.2866 0.2431 0.2492 0.2532 0.2624 0.2732 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.41799332 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.62814176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83974764 PAW double counting = 62575.63991593 -60955.39474007 entropy T*S EENTRO = 0.00256784 eigenvalues EBANDS = -2636.98324574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05851470 eV energy without entropy = -417.06108253 energy(sigma->0) = -417.05937064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.2098356E-04 (-0.2210868E-07) number of electron 674.0000015 magnetization -0.0019736 augmentation part 200.1772905 magnetization -0.0014376 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214565 electrons x Angstroem Tr[quadrupol] -14405.205092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 14.770555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82502E-04 rms(broyden)= 0.79531E-04 rms(prec ) = 0.88260E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 11.9488 7.8346 3.6531 3.6531 2.3502 2.1235 1.6835 1.6835 1.8474 1.1956 1.1956 0.6916 0.6916 0.8924 0.8924 0.9167 0.8475 0.8475 0.7537 0.6947 0.6083 0.6083 0.5162 0.0906 0.4259 0.3869 0.3701 0.1638 0.1681 0.1786 0.1786 0.1900 0.3420 0.3194 0.3081 0.2976 0.2358 0.2862 0.2432 0.2493 0.2536 0.2617 0.2732 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42138760 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.62925049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83976323 PAW double counting = 62575.65148285 -60955.40628857 entropy T*S EENTRO = 0.00256852 eigenvalues EBANDS = -2636.98558697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05853568 eV energy without entropy = -417.06110420 energy(sigma->0) = -417.05939185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.1796421E-04 (-0.1514220E-07) number of electron 674.0000015 magnetization -0.0006595 augmentation part 200.1772788 magnetization -0.0001575 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214579 electrons x Angstroem Tr[quadrupol] -14405.204029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 14.771540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71011E-04 rms(broyden)= 0.67539E-04 rms(prec ) = 0.74599E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 11.8092 6.3009 4.3002 3.1734 2.8796 2.1889 1.7833 1.4309 1.3354 1.0381 1.0381 0.8283 0.8283 0.7439 0.7439 0.7376 0.6017 0.6017 0.5086 0.5086 0.5093 0.0965 0.4143 0.3887 0.1639 0.1681 0.1894 0.1795 0.3518 0.3305 0.3191 0.3103 0.2985 0.2377 0.2806 0.2736 0.2694 0.2455 0.2559 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42237321 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.63416992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83979354 PAW double counting = 62575.65212683 -60955.40690617 entropy T*S EENTRO = 0.00256782 eigenvalues EBANDS = -2636.98172710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05855364 eV energy without entropy = -417.06112146 energy(sigma->0) = -417.05940958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.1034353E-04 (-0.1416606E-07) number of electron 674.0000015 magnetization -0.0006010 augmentation part 200.1772599 magnetization -0.0004270 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214581 electrons x Angstroem Tr[quadrupol] -14405.170726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 14.131454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40239E-04 rms(broyden)= 0.33734E-04 rms(prec ) = 0.38418E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2261 11.8137 6.4586 4.4358 3.0850 3.0850 2.2063 1.9656 1.3722 1.3722 1.1671 1.1671 0.8147 0.8147 0.7446 0.7367 0.7367 0.6512 0.6020 0.5878 0.5012 0.5012 0.4723 0.0982 0.3997 0.3861 0.1638 0.1681 0.1777 0.1845 0.3499 0.3281 0.3165 0.3065 0.2949 0.2374 0.2774 0.2712 0.2668 0.2454 0.2518 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.78228682 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.64705121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83988961 PAW double counting = 62575.65810781 -60955.41284324 entropy T*S EENTRO = 0.00256775 eigenvalues EBANDS = -2636.32890968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05856399 eV energy without entropy = -417.06113174 energy(sigma->0) = -417.05941990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.7075236E-05 (-0.1136275E-07) number of electron 674.0000015 magnetization -0.0006010 augmentation part 200.1772599 magnetization -0.0004270 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.214639 electrons x Angstroem Tr[quadrupol] -14404.942881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 9.652462 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30329419 Ewald energy TEWEN = 350040.09675483 -Hartree energ DENC = -399866.64558964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83989698 PAW double counting = 62575.65788856 -60955.41261677 entropy T*S EENTRO = 0.00256752 eigenvalues EBANDS = -2631.85140005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05857106 eV energy without entropy = -417.06113859 energy(sigma->0) = -417.05942690 -------------------------------------------------------------------------------------------------------- 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 -74.0139 2 -74.0125 3 -74.0146 4 -74.0107 5 -74.0094 6 -73.9932 7 -74.0112 8 -74.0091 9 -73.9944 10 -74.0098 11 -74.0116 12 -74.0106 13 -73.9939 14 -74.0086 15 -74.0090 16 -73.9941 17 -74.5155 18 -74.5080 19 -74.5154 20 -74.4986 21 -74.5137 22 -74.4995 23 -74.5095 24 -74.4791 25 -74.5146 26 -74.5172 27 -74.5008 28 -74.4863 29 -74.5297 30 -74.5245 31 -74.4821 32 -74.5255 33 -74.4790 34 -74.4702 35 -74.4916 36 -74.4827 37 -74.4804 38 -74.4857 39 -74.4863 40 -74.4803 41 -74.4807 42 -74.4900 43 -74.4871 44 -74.4859 45 -74.4843 46 -74.4898 47 -74.4865 48 -74.4781 49 -74.0267 50 -73.9569 51 -74.2950 52 -73.9644 53 -73.9596 54 -73.9790 55 -73.9538 56 -73.9942 57 -73.9580 58 -73.9592 59 -73.9747 60 -73.9884 61 -73.9881 62 -73.9726 63 -73.9952 64 -73.9876 65 -41.5284 66 -41.2703 67 -40.0224 68 -40.8136 69 -78.1918 70 -77.3430 71 -75.7581 72 -76.1405 73 -94.1391 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-0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.67547 E6 (eV) : -19.9061 E8 (eV) : -17.7694 % 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 385617.95898384836.28039************ -218.24938 361.60097 158.90445 Hartree395756.48493395152.68041************ -80.41718 232.55508 189.83743 E(xc) -2992.01735 -2992.78800 -3011.33311 -0.52973 0.46504 -0.17693 Local ************************799281.32123 268.99824 -585.18601 -360.48525 n-local 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-.285E+01 0.394E-04 0.761E-04 -.272E-03 ----------------------------------------------------------------------------------------------- -.154E+02 0.130E+01 0.399E+02 0.384E-12 -.171E-12 -.887E-11 0.154E+02 -.130E+01 -.399E+02 0.399E-03 0.198E-03 0.580E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08686 6.40108 29.05124 -0.007316 0.007025 -0.223259 9.70103 8.80140 29.05123 -0.001773 -0.003211 -0.225447 8.31521 6.40108 29.05125 0.004588 0.006862 -0.220751 6.92930 8.80145 29.05104 -0.001965 0.003822 -0.255846 12.47271 4.00063 29.05131 -0.013194 -0.004025 -0.219565 11.08677 1.60023 29.05105 -0.026684 -0.008947 -0.258770 9.70103 4.00064 29.05106 -0.002765 -0.001357 -0.254234 2.77167 1.60027 29.05129 -0.011178 -0.002358 -0.221588 15.24447 8.80156 29.05109 -0.002841 0.026732 -0.250450 13.85860 6.40113 29.05129 -0.005572 0.018899 -0.220458 12.47277 8.80145 29.05108 -0.000109 0.004926 -0.252352 5.54346 6.40112 29.05128 0.001647 0.015856 -0.217999 8.31528 1.60022 29.05106 0.020450 -0.008937 -0.256344 6.92938 4.00065 29.05128 0.012434 -0.001173 -0.219222 5.54350 1.60023 29.05129 0.010427 -0.007891 -0.219876 4.15757 4.00066 29.05118 -0.002556 0.002418 -0.240524 12.47268 7.20098 2.26407 -0.008493 -0.028492 0.207213 11.08694 4.80079 2.26403 0.015421 0.011015 0.200155 9.70101 7.20107 2.26435 0.002586 -0.010662 0.256976 2.77196 4.80049 2.26480 0.054314 -0.050385 0.340048 11.08674 9.60147 2.26404 -0.020252 -0.008250 0.201646 4.15742 2.40064 2.26469 -0.023397 0.055014 0.319153 8.31525 9.60152 2.26397 0.022073 -0.000722 0.189068 1.38633 2.40061 2.26443 0.094443 0.045262 0.270874 8.31517 4.80083 2.26395 0.008545 0.017920 0.188150 6.92935 7.20111 2.26399 0.018431 -0.004156 0.194100 5.54309 4.80055 2.26452 -0.062091 -0.038037 0.293195 4.15753 7.20068 2.26419 -0.002389 -0.084319 0.231479 9.70112 2.40019 2.26401 0.023083 -0.034952 0.195524 8.31522 0.00004 2.26401 0.020157 0.013976 0.196725 6.92889 2.40049 2.26416 -0.069011 0.023880 0.225488 11.08685 0.00007 2.26392 -0.004555 0.017596 0.183065 5.53369 3.19799 4.53570 -0.003571 0.006141 -0.001566 4.15971 5.58856 4.54150 0.001421 -0.006251 0.007586 2.78472 3.20182 4.55007 0.003804 0.003370 0.001676 12.47323 5.59679 4.52337 0.005092 -0.005182 0.019395 6.93541 0.79628 4.51668 -0.000942 0.006252 0.023768 11.09121 7.99599 4.52100 0.006131 0.006787 0.013720 4.15887 0.79082 4.52085 0.001083 0.011477 0.022249 13.86380 7.99711 4.51574 0.001890 0.000008 0.024456 9.70255 5.59321 4.52445 0.001624 -0.008812 0.012280 8.32181 3.18912 4.51042 -0.003750 -0.002387 0.022376 6.93395 5.60024 4.51710 -0.007155 -0.008957 0.019124 11.09183 3.19305 4.51647 -0.000586 -0.003119 0.025957 8.31574 7.99580 4.52238 -0.007479 0.006483 0.014653 1.38575 0.79723 4.51597 -0.001623 0.005533 0.020428 5.54194 7.99999 4.51343 -0.003786 -0.000513 0.026550 9.70355 0.79445 4.52722 0.002145 0.005879 0.015361 6.95735 3.98585 6.78077 -0.009825 0.017223 0.057121 5.55653 1.56496 6.81345 -0.008684 0.017579 0.004383 4.15932 3.98155 6.88578 0.007421 -0.004120 -0.146565 8.32283 1.58475 6.83388 0.001923 0.004455 -0.009380 5.55905 6.40898 6.81137 -0.004842 -0.027547 0.014458 15.24822 8.79102 6.82712 0.003637 0.008711 -0.019941 13.85101 6.40502 6.82004 0.007296 -0.013517 -0.007496 12.47867 8.78770 6.82436 -0.003874 -0.000971 -0.021243 2.76596 1.56610 6.81622 0.009726 0.017215 0.000010 12.45428 3.99076 6.82030 0.018219 -0.001957 -0.008352 11.08918 1.58739 6.82671 -0.008150 -0.004919 -0.014023 9.70847 3.98791 6.82900 -0.008952 0.003564 -0.015296 9.70517 8.78233 6.82552 -0.004553 0.001029 -0.018925 8.32333 6.39101 6.83741 -0.008209 -0.009960 0.006400 6.93276 8.78817 6.82365 0.001614 -0.002162 -0.021602 11.08683 6.39077 6.82805 -0.001636 -0.000586 -0.019176 7.22116 3.38871 9.60694 0.173717 -0.271090 -0.009937 7.21714 4.88964 9.25364 0.191992 0.316137 -0.491809 5.18603 4.14117 9.39126 -0.446287 -0.012508 -0.157698 3.78778 4.90895 9.32048 -0.028775 0.015104 0.040065 6.78052 4.23172 9.84046 -0.633589 0.034393 -2.147363 4.21507 4.05318 9.11635 0.159908 -0.007933 0.149148 8.46823 4.46136 11.73408 1.392435 0.701916 0.077435 6.44507 5.68925 12.50142 -0.777654 3.053239 0.721416 7.04859 4.57330 11.89950 -0.059612 -3.823338 1.834181 ----------------------------------------------------------------------------------- total drift: 0.000238 0.000302 -0.000473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7340447262 eV energy without entropy= -454.7366122505 energy(sigma->0) = -454.73490057 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.217 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.218 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.272 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 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 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.794 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 7.791 60 0.376 0.216 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 1.150 0.619 0.354 2.122 66 1.148 0.634 0.350 2.131 67 1.126 0.698 0.327 2.151 68 1.167 0.623 0.349 2.139 69 0.149 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.154 0.630 0.000 0.785 73 0.523 0.703 0.132 1.358 -------------------------------------------------- tot 29.45 21.55 462.38 513.37 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): 6179.584 User time (sec): 4976.578 System time (sec): 1203.006 Elapsed time (sec): 6183.123 Maximum memory used (kb): 217252. Average memory used (kb): N/A Minor page faults: 156296 Major page faults: 0 Voluntary context switches: 3108