iterations/neb2_max1_image03_iter6_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 2024.10.01 07:55:13 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.79 26 2.79 23 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.79 22 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.79 3 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.77 26 2.77 16 2.79 14 2.79 12 2.79 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.79 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21 66 0.398 0.511 0.318- 69 0.99 65 1.56 67 2.20 49 2.63 67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71 68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.336- 65 0.98 66 0.99 70 0.168 0.423 0.314- 68 0.98 67 1.01 71 0.533 0.466 0.404- 72 0.284 0.596 0.429- 73 0.404 0.468 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666506870 0.666653660 0.999642710 0.416583980 0.916574870 0.999636440 0.416579770 0.666657530 0.999640100 0.166542620 0.916640530 0.999566530 0.916543200 0.416588720 0.999681860 0.916485820 0.166591610 0.999580430 0.666578600 0.416583470 0.999576630 0.166524160 0.166622460 0.999674420 0.916488730 0.916734630 0.999586190 0.916502680 0.666682540 0.999668130 0.666560380 0.916635500 0.999585380 0.166539040 0.666679540 0.999657770 0.666672870 0.166570860 0.999578980 0.416616870 0.416601290 0.999658630 0.416617390 0.166572940 0.999671910 0.166543570 0.416614430 0.999638230 0.749965860 0.749782500 0.078189870 0.749980830 0.499960870 0.078175190 0.499955930 0.749879360 0.078278560 0.000252790 0.499695160 0.078431260 0.499843920 0.999889340 0.078182760 0.249692900 0.250175050 0.078399100 0.250008750 0.999944870 0.078155030 0.000236020 0.250177140 0.078315870 0.499920340 0.499992400 0.078142460 0.249980430 0.749927640 0.078157970 0.249760180 0.499757650 0.078325210 0.000110140 0.749514860 0.078218190 0.750101550 0.249797810 0.078169790 0.749947510 0.999993550 0.078165090 0.499536510 0.250054190 0.078213480 0.999888960 0.000030360 0.078132810 0.332475960 0.333028660 0.156225210 0.084058440 0.582054750 0.156430170 0.084348610 0.333437620 0.156777150 0.833497620 0.582836080 0.155838760 0.583957550 0.082921900 0.155594010 0.583912810 0.832772510 0.155727080 0.333815660 0.082347340 0.155759450 0.833913400 0.832877200 0.155550230 0.583810010 0.582423390 0.155836260 0.584410890 0.332091390 0.155360620 0.333688950 0.583207400 0.155586210 0.834073330 0.332496990 0.155598400 0.333512800 0.832757950 0.155767790 0.083368030 0.083013200 0.155569680 0.083138700 0.833181310 0.155459920 0.833754750 0.082729900 0.155930590 0.419768360 0.415129740 0.233357190 0.419447570 0.163083180 0.234575390 0.167646050 0.414673310 0.236883730 0.668013440 0.165061090 0.235246720 0.167548300 0.667376870 0.234472000 0.917411370 0.915616280 0.234985420 0.915693920 0.667022000 0.234764860 0.667763640 0.915228440 0.234897800 0.167796220 0.163187600 0.234689070 0.915462970 0.415598380 0.234802000 0.917392830 0.165281410 0.234997150 0.667814020 0.415338790 0.235068760 0.417879620 0.914667450 0.234941030 0.417792360 0.665540230 0.235386650 0.167565590 0.915256600 0.234862550 0.667063110 0.665567830 0.235025230 0.476999930 0.352926780 0.330001460 0.397516050 0.511268690 0.317662400 0.251303770 0.432022600 0.322898100 0.085845250 0.513208290 0.320817990 0.390070860 0.440290630 0.335882050 0.168192100 0.423241390 0.313990910 0.533109050 0.466480220 0.404470450 0.283742030 0.596278120 0.429205350 0.403519070 0.468218580 0.413188610 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66650687 0.66665366 0.99964271 0.41658398 0.91657487 0.99963644 0.41657977 0.66665753 0.99964010 0.16654262 0.91664053 0.99956653 0.91654320 0.41658872 0.99968186 0.91648582 0.16659161 0.99958043 0.66657860 0.41658347 0.99957663 0.16652416 0.16662246 0.99967442 0.91648873 0.91673463 0.99958619 0.91650268 0.66668254 0.99966813 0.66656038 0.91663550 0.99958538 0.16653904 0.66667954 0.99965777 0.66667287 0.16657086 0.99957898 0.41661687 0.41660129 0.99965863 0.41661739 0.16657294 0.99967191 0.16654357 0.41661443 0.99963823 0.74996586 0.74978250 0.07818987 0.74998083 0.49996087 0.07817519 0.49995593 0.74987936 0.07827856 0.00025279 0.49969516 0.07843126 0.49984392 0.99988934 0.07818276 0.24969290 0.25017505 0.07839910 0.25000875 0.99994487 0.07815503 0.00023602 0.25017714 0.07831587 0.49992034 0.49999240 0.07814246 0.24998043 0.74992764 0.07815797 0.24976018 0.49975765 0.07832521 0.00011014 0.74951486 0.07821819 0.75010155 0.24979781 0.07816979 0.74994751 0.99999355 0.07816509 0.49953651 0.25005419 0.07821348 0.99988896 0.00003036 0.07813281 0.33247596 0.33302866 0.15622521 0.08405844 0.58205475 0.15643017 0.08434861 0.33343762 0.15677715 0.83349762 0.58283608 0.15583876 0.58395755 0.08292190 0.15559401 0.58391281 0.83277251 0.15572708 0.33381566 0.08234734 0.15575945 0.83391340 0.83287720 0.15555023 0.58381001 0.58242339 0.15583626 0.58441089 0.33209139 0.15536062 0.33368895 0.58320740 0.15558621 0.83407333 0.33249699 0.15559840 0.33351280 0.83275795 0.15576779 0.08336803 0.08301320 0.15556968 0.08313870 0.83318131 0.15545992 0.83375475 0.08272990 0.15593059 0.41976836 0.41512974 0.23335719 0.41944757 0.16308318 0.23457539 0.16764605 0.41467331 0.23688373 0.66801344 0.16506109 0.23524672 0.16754830 0.66737687 0.23447200 0.91741137 0.91561628 0.23498542 0.91569392 0.66702200 0.23476486 0.66776364 0.91522844 0.23489780 0.16779622 0.16318760 0.23468907 0.91546297 0.41559838 0.23480200 0.91739283 0.16528141 0.23499715 0.66781402 0.41533879 0.23506876 0.41787962 0.91466745 0.23494103 0.41779236 0.66554023 0.23538665 0.16756559 0.91525660 0.23486255 0.66706311 0.66556783 0.23502523 0.47699993 0.35292678 0.33000146 0.39751605 0.51126869 0.31766240 0.25130377 0.43202260 0.32289810 0.08584525 0.51320829 0.32081799 0.39007086 0.44029063 0.33588205 0.16819210 0.42324139 0.31399091 0.53310905 0.46648022 0.40447045 0.28374203 0.59627812 0.42920535 0.40351907 0.46821858 0.41318861 position of ions in cartesian coordinates (Angst): 11.08505621 6.40089980 29.04202992 9.69961185 8.80052756 29.04184777 8.31416090 6.40093696 29.04195410 6.92779229 8.80115799 29.03981671 12.47096150 3.99989202 29.04316733 11.08447887 1.59953551 29.04022054 9.69959988 3.99984161 29.04011014 2.76989998 1.59983172 29.04295118 15.24289143 8.80206150 29.04038788 13.85689484 6.40117710 29.04276844 12.47141129 8.80110970 29.04036435 5.54210635 6.40114829 29.04246745 8.31471265 1.59933628 29.04017841 6.92839797 4.00001271 29.04249244 5.54238409 1.59935625 29.04287825 4.15593315 4.00013888 29.04189977 12.47117825 7.19906444 2.27160417 11.08647051 4.80039281 2.27117768 9.69988010 7.19999444 2.27418082 2.77283778 4.79784158 2.27861713 11.08455607 9.60047452 2.27139760 4.15515308 2.40206501 2.27768280 8.31496636 9.60100770 2.27059198 1.38946119 2.40208507 2.27526477 8.31424966 4.80069554 2.27022679 6.92869438 7.20045801 2.27067739 5.53944766 4.79844158 2.27553612 4.15611924 7.19649468 2.27242693 9.70104251 2.39844292 2.27102079 13.85800724 9.60147510 2.27088425 6.92447421 2.40090456 2.27229009 11.08583718 0.00029150 2.26994644 5.53225543 3.19758701 4.53871886 4.15853890 5.58862024 4.54467344 2.78355937 3.20151366 4.55475405 12.47182739 5.59612220 4.52749156 6.93395235 0.79617769 4.52038098 11.09021566 7.99589609 4.52424699 4.15746919 0.79066103 4.52518741 13.86252754 7.99690128 4.51910907 9.70127811 5.59215975 4.52741893 8.32023708 3.18858778 4.51360044 6.93255705 5.59968745 4.52015437 11.09046801 3.19248216 4.52050852 8.31397509 7.99575629 4.52542971 1.38447253 0.79705431 4.51967414 5.54044936 7.99982120 4.51648534 9.70236457 0.79433420 4.53015944 6.95518076 3.98588357 6.77958877 5.55441670 1.56584919 6.81498042 4.15739573 3.98150114 6.88204326 8.32120608 1.58484017 6.83448417 5.55716153 6.40784373 6.81197669 15.24692113 8.79132362 6.82689278 13.84980998 6.40443643 6.82048498 12.47695175 8.78759976 6.82434721 2.76496220 1.56685178 6.81828310 12.45349520 3.99038324 6.82156399 11.08727177 1.58695558 6.82723356 9.70639704 3.98789077 6.82931401 9.70340279 8.78221339 6.82560314 8.32141107 6.39020916 6.83854948 6.93146211 8.78787014 6.82332311 11.08520394 6.39047417 6.82804936 7.24488246 3.38863955 9.58733774 7.24141309 4.90896526 9.22885831 5.18107543 4.14808099 9.38096801 3.79670218 4.92758840 9.32053580 6.76540569 4.22746679 9.75818305 4.21094646 4.06376788 9.12219267 8.49643647 4.47892711 11.75084137 6.45125743 5.72518645 12.46944983 7.06932184 4.49561803 12.00412493 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4218723E+04 (-0.2538385E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.144424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212301 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400151.64224103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98092644 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00020282 eigenvalues EBANDS = 2458.53393719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.72341249 eV energy without entropy = 4218.72320967 energy(sigma->0) = 4218.72334488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4323877E+04 (-0.3925373E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.144424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212301 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400151.64224103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98092644 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00288186 eigenvalues EBANDS = -1865.34010863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.15371801 eV energy without entropy = -105.15083615 energy(sigma->0) = -105.15275739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3215784E+03 (-0.3009846E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.144424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212301 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400151.64224103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98092644 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01413644 eigenvalues EBANDS = -2186.93556491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73215598 eV energy without entropy = -426.74629243 energy(sigma->0) = -426.73686813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8552460E+01 (-0.8444277E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.144424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212301 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400151.64224103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98092644 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01539763 eigenvalues EBANDS = -2195.48928589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28461578 eV energy without entropy = -435.30001341 energy(sigma->0) = -435.28974832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2837851E+00 (-0.2831439E+00) number of electron 674.0000014 magnetization 69.8825315 augmentation part 188.3638981 magnetization 53.6014554 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14402.144424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10040E+02 rms(broyden)= 0.10040E+02 rms(prec ) = 0.10114E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212301 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400151.64224103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98092644 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01524552 eigenvalues EBANDS = -2195.77291893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.56840093 eV energy without entropy = -435.58364645 energy(sigma->0) = -435.57348277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4702551E+02 (-0.1076501E+02) number of electron 674.0000015 magnetization 67.0877417 augmentation part 199.5495350 magnetization 51.0114538 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.858769 electrons x Angstroem Tr[quadrupol] -14387.396464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021575 eV added-field ion interaction 10.412434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72737E+01 rms(broyden)= 0.72731E+01 rms(prec ) = 0.77907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04304284 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399295.20734951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.09625522 PAW double counting = 52138.76229407 -50430.89225313 entropy T*S EENTRO = 0.01154116 eigenvalues EBANDS = -2930.70296473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.54289372 eV energy without entropy = -388.55443489 energy(sigma->0) = -388.54674078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4177892E+03 (-0.4506677E+02) number of electron 674.0000013 magnetization 65.5471126 augmentation part 181.4328900 magnetization 45.0022727 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.641249 electrons x Angstroem Tr[quadrupol] -14398.103214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.290336 eV added-field ion interaction -338.118892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14874E+02 rms(broyden)= 0.14873E+02 rms(prec ) = 0.20006E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 1.0657 0.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1014.24295645 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400196.33085979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.50116054 PAW double counting = 56078.22238843 -54403.28040719 entropy T*S EENTRO = -0.01078874 eigenvalues EBANDS = -2057.02312597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -806.33213590 eV energy without entropy = -806.32134716 energy(sigma->0) = -806.32853966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10026 total energy-change (2. order) : 0.3085180E+03 (-0.1181011E+02) number of electron 674.0000015 magnetization 62.7020973 augmentation part 195.8741079 magnetization 50.5439415 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.356106 electrons x Angstroem Tr[quadrupol] -14405.951425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162403 eV added-field ion interaction 105.894450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91109E+01 rms(broyden)= 0.91105E+01 rms(prec ) = 0.10308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6340 1.4086 0.3382 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1459.38423163 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399905.33948648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23799452 PAW double counting = 58048.05529380 -56397.79631299 entropy T*S EENTRO = -0.01724572 eigenvalues EBANDS = -2459.68517106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.81415594 eV energy without entropy = -497.79691022 energy(sigma->0) = -497.80840737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.8911531E+02 (-0.6816320E+01) number of electron 674.0000015 magnetization 60.2483212 augmentation part 200.7318789 magnetization 48.3920848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.172004 electrons x Angstroem Tr[quadrupol] -14382.753575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction -5.677876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54409E+01 rms(broyden)= 0.54407E+01 rms(prec ) = 0.71118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.7148 0.6216 0.3837 0.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97344258 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399271.77021470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09770899 PAW double counting = 60833.67258136 -59213.59371778 entropy T*S EENTRO = -0.00740448 eigenvalues EBANDS = -2867.41778139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69884506 eV energy without entropy = -408.69144058 energy(sigma->0) = -408.69637690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) : 0.1321646E+02 (-0.4343056E+01) number of electron 674.0000015 magnetization 58.6246373 augmentation part 200.0490607 magnetization 43.4749747 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.317472 electrons x Angstroem Tr[quadrupol] -14408.007462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.157120 eV added-field ion interaction -55.756816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45584E+01 rms(broyden)= 0.45581E+01 rms(prec ) = 0.64034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 1.8728 0.6324 0.3947 0.3947 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.73824798 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399855.78626372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39403231 PAW double counting = 61371.78064314 -59745.16051096 entropy T*S EENTRO = -0.02324690 eigenvalues EBANDS = -2227.77182436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.48238213 eV energy without entropy = -395.45913524 energy(sigma->0) = -395.47463317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) : 0.1150404E+02 (-0.2245838E+01) number of electron 674.0000015 magnetization 56.9527811 augmentation part 199.5782420 magnetization 41.0900688 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.870520 electrons x Angstroem Tr[quadrupol] -14419.104363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022170 eV added-field ion interaction -33.930655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42432E+01 rms(broyden)= 0.42430E+01 rms(prec ) = 0.53230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.1431 0.6976 0.4095 0.4095 0.1269 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.69935869 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -400094.81241941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.33283820 PAW double counting = 61874.13035772 -60249.14529010 entropy T*S EENTRO = -0.01152288 eigenvalues EBANDS = -1999.51820424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.97834166 eV energy without entropy = -383.96681879 energy(sigma->0) = -383.97450071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9975 total energy-change (2. order) : 0.9650222E+01 (-0.7392235E+00) number of electron 674.0000015 magnetization 55.9585204 augmentation part 200.5680897 magnetization 39.9096381 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.007944 electrons x Angstroem Tr[quadrupol] -14410.138045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.333328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26200E+01 rms(broyden)= 0.26191E+01 rms(prec ) = 0.32608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 2.0807 0.6004 0.6004 0.3940 0.3940 0.1263 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31885382 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399884.39476050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98962691 PAW double counting = 62607.02541997 -60990.87670963 entropy T*S EENTRO = -0.00165237 eigenvalues EBANDS = -2222.73543866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.32812010 eV energy without entropy = -374.32646773 energy(sigma->0) = -374.32756931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.3807127E+00 (-0.3216628E+00) number of electron 674.0000015 magnetization 55.2878405 augmentation part 200.8707278 magnetization 39.3212195 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.298883 electrons x Angstroem Tr[quadrupol] -14405.000407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002613 eV added-field ion interaction 10.757944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21941E+01 rms(broyden)= 0.21940E+01 rms(prec ) = 0.27530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 2.0818 0.5438 0.5438 0.4247 0.4247 0.1265 0.3998 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.40751466 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399765.22842439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91546453 PAW double counting = 62411.26158141 -60793.74067468 entropy T*S EENTRO = -0.00347074 eigenvalues EBANDS = -2353.66736396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.70883282 eV energy without entropy = -374.70536208 energy(sigma->0) = -374.70767591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) : 0.4362830E+00 (-0.1271675E+00) number of electron 674.0000015 magnetization 53.7840781 augmentation part 200.9132402 magnetization 37.7712091 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.387335 electrons x Angstroem Tr[quadrupol] -14401.850652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004389 eV added-field ion interaction 16.252993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14115E+01 rms(broyden)= 0.14114E+01 rms(prec ) = 0.16288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 2.1253 0.8151 0.8151 0.5850 0.4023 0.4023 0.1264 0.2494 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.90078798 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399698.88782585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17346352 PAW double counting = 62384.25465133 -60766.51010830 entropy T*S EENTRO = -0.00975400 eigenvalues EBANDS = -2423.54030483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27254978 eV energy without entropy = -374.26279578 energy(sigma->0) = -374.26929844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) :-0.4450826E+01 (-0.1409889E+00) number of electron 674.0000015 magnetization 51.5433653 augmentation part 201.0761094 magnetization 35.6173382 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.533689 electrons x Angstroem Tr[quadrupol] -14396.253858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008333 eV added-field ion interaction 33.540425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13061E+01 rms(broyden)= 0.13060E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6392 2.0764 0.9834 0.9834 0.5181 0.5181 0.3686 0.3686 0.1264 0.2349 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.18427666 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399585.84516055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59566966 PAW double counting = 62458.37515069 -60841.50599404 entropy T*S EENTRO = -0.00587941 eigenvalues EBANDS = -2553.86797926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.72337589 eV energy without entropy = -378.71749648 energy(sigma->0) = -378.72141608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.5723792E+01 (-0.1430283E+00) number of electron 674.0000015 magnetization 49.0691799 augmentation part 200.9179710 magnetization 33.9130160 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.711959 electrons x Angstroem Tr[quadrupol] -14394.547896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014829 eV added-field ion interaction 53.240948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14453E+01 rms(broyden)= 0.14453E+01 rms(prec ) = 0.17757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 1.5436 1.5436 1.0178 0.6925 0.6925 0.3797 0.3797 0.1264 0.3111 0.2551 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.87830249 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399553.88777029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49338375 PAW double counting = 62422.50345395 -60804.05411040 entropy T*S EENTRO = -0.02343706 eigenvalues EBANDS = -2609.70353116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.44716836 eV energy without entropy = -384.42373129 energy(sigma->0) = -384.43935600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.3714215E+01 (-0.1604260E+00) number of electron 674.0000015 magnetization 47.2058092 augmentation part 200.5110466 magnetization 32.2342147 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.829115 electrons x Angstroem Tr[quadrupol] -14394.607760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020111 eV added-field ion interaction 42.211840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92716E+00 rms(broyden)= 0.92713E+00 rms(prec ) = 0.10370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6618 1.8220 1.8220 0.8593 0.6878 0.6878 0.5386 0.3627 0.3627 0.1264 0.2537 0.2273 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.84391251 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399586.38421135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99330759 PAW double counting = 62300.02966422 -60678.59417681 entropy T*S EENTRO = -0.00094019 eigenvalues EBANDS = -2570.39547983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.16138349 eV energy without entropy = -388.16044331 energy(sigma->0) = -388.16107010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.2858607E+01 (-0.5726955E-01) number of electron 674.0000015 magnetization 44.5730594 augmentation part 200.4164826 magnetization 30.0388579 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.917894 electrons x Angstroem Tr[quadrupol] -14394.063283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024648 eV added-field ion interaction 35.777154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63474E+00 rms(broyden)= 0.63472E+00 rms(prec ) = 0.66568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 1.9372 1.9372 0.9387 0.6645 0.6645 0.6879 0.3862 0.3862 0.3905 0.1264 0.2460 0.2389 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.40468924 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399588.32280108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.78306871 PAW double counting = 62292.26670670 -60670.33690659 entropy T*S EENTRO = -0.00975709 eigenvalues EBANDS = -2563.15153041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.01999015 eV energy without entropy = -391.01023306 energy(sigma->0) = -391.01673778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.3522701E+01 (-0.6951803E-01) number of electron 674.0000015 magnetization 41.2994602 augmentation part 200.4819638 magnetization 27.6483480 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.021580 electrons x Angstroem Tr[quadrupol] -14392.363183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030531 eV added-field ion interaction 33.722561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66218E+00 rms(broyden)= 0.66218E+00 rms(prec ) = 0.72572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.1147 2.1147 0.9215 0.9215 0.7156 0.7156 0.5698 0.3785 0.3785 0.1264 0.3289 0.2430 0.2406 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.34421370 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399555.13244970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.28837471 PAW double counting = 62328.48672639 -60707.29462486 entropy T*S EENTRO = -0.01304340 eigenvalues EBANDS = -2594.56842802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.54269080 eV energy without entropy = -394.52964740 energy(sigma->0) = -394.53834300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.3076683E+01 (-0.9586757E-01) number of electron 674.0000015 magnetization 37.8773269 augmentation part 200.5252543 magnetization 25.3975026 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.115100 electrons x Angstroem Tr[quadrupol] -14392.150878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036377 eV added-field ion interaction 56.771900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68949E+00 rms(broyden)= 0.68948E+00 rms(prec ) = 0.76621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 2.3224 2.3224 1.1239 1.1239 0.6901 0.6901 0.4998 0.4840 0.3738 0.3738 0.1264 0.3138 0.2461 0.2322 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.38770635 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399533.37953782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.22710616 PAW double counting = 62307.22252373 -60686.33788921 entropy T*S EENTRO = -0.01331507 eigenvalues EBANDS = -2640.07250850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61937399 eV energy without entropy = -397.60605892 energy(sigma->0) = -397.61493563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.3053535E+01 (-0.1024475E+00) number of electron 674.0000015 magnetization 34.1874371 augmentation part 200.4399162 magnetization 22.9833173 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.101781 electrons x Angstroem Tr[quadrupol] -14392.350649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035514 eV added-field ion interaction 56.093811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65342E+00 rms(broyden)= 0.65341E+00 rms(prec ) = 0.71947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 3.1114 2.2405 1.2713 1.2713 0.6724 0.6724 0.5748 0.5748 0.3746 0.3746 0.1264 0.3542 0.1913 0.2412 0.2358 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.71048165 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399536.83976627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.11674531 PAW double counting = 62242.87901724 -60621.71259576 entropy T*S EENTRO = -0.01281599 eigenvalues EBANDS = -2637.16051531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.67290876 eV energy without entropy = -400.66009277 energy(sigma->0) = -400.66863676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12094 total energy-change (2. order) :-0.3310391E+01 (-0.1047393E+00) number of electron 674.0000015 magnetization 28.5476387 augmentation part 200.3036047 magnetization 18.6515970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.017636 electrons x Angstroem Tr[quadrupol] -14392.748825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030296 eV added-field ion interaction 48.773602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61940E+00 rms(broyden)= 0.61939E+00 rms(prec ) = 0.69732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 4.4609 2.2333 1.3539 1.3539 0.6749 0.6749 0.6560 0.6560 0.3761 0.3761 0.4356 0.1264 0.2948 0.2480 0.2354 0.1912 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.39548990 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399548.47454115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.70720195 PAW double counting = 62160.89272434 -60539.24370764 entropy T*S EENTRO = -0.01813787 eigenvalues EBANDS = -2619.58887015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.98330026 eV energy without entropy = -403.96516238 energy(sigma->0) = -403.97725430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12858 total energy-change (2. order) :-0.4370595E+01 (-0.1848382E+00) number of electron 674.0000015 magnetization 25.4545913 augmentation part 200.1145175 magnetization 17.9570877 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.811841 electrons x Angstroem Tr[quadrupol] -14393.834690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019282 eV added-field ion interaction 36.487933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74652E+00 rms(broyden)= 0.74651E+00 rms(prec ) = 0.90816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 4.9110 2.3002 1.3813 1.3813 0.6797 0.6797 0.6627 0.6627 0.4774 0.3754 0.3754 0.1264 0.2789 0.2789 0.2367 0.2312 0.1911 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.12083483 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399571.85342126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.55212095 PAW double counting = 62040.40708978 -60418.15828352 entropy T*S EENTRO = -0.02755629 eigenvalues EBANDS = -2585.74121974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35389489 eV energy without entropy = -408.32633860 energy(sigma->0) = -408.34470946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11677 total energy-change (2. order) :-0.1299579E+01 (-0.5307872E-01) number of electron 674.0000015 magnetization 25.0025416 augmentation part 200.0207368 magnetization 18.9561379 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.721297 electrons x Angstroem Tr[quadrupol] -14396.540116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015221 eV added-field ion interaction 60.395534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70928E+00 rms(broyden)= 0.70928E+00 rms(prec ) = 0.85784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 4.8469 2.2712 1.3712 1.3712 0.6796 0.6796 0.6715 0.6715 0.4852 0.3755 0.3755 0.1264 0.2898 0.2898 0.2408 0.2348 0.1912 0.1876 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.03249689 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399595.25537348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60362880 PAW double counting = 61971.66559255 -60349.13856048 entropy T*S EENTRO = -0.02169160 eigenvalues EBANDS = -2586.88610714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65347410 eV energy without entropy = -409.63178250 energy(sigma->0) = -409.64624356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.1131418E+00 (-0.3295770E-02) number of electron 674.0000015 magnetization 25.2519041 augmentation part 200.0095509 magnetization 19.4112876 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.729246 electrons x Angstroem Tr[quadrupol] -14397.508911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015558 eV added-field ion interaction 74.115850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67453E+00 rms(broyden)= 0.67453E+00 rms(prec ) = 0.80633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 4.8399 2.2685 1.3707 1.3707 0.6810 0.6810 0.6736 0.6736 0.4131 0.4936 0.3754 0.3754 0.1264 0.2929 0.2929 0.2406 0.2347 0.1911 0.1876 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.75247558 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399599.60889730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49374397 PAW double counting = 61961.01759346 -60338.45791622 entropy T*S EENTRO = -0.02179902 eigenvalues EBANDS = -2596.28835671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76661587 eV energy without entropy = -409.74481685 energy(sigma->0) = -409.75934953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) : 0.4907883E-01 (-0.6185625E-03) number of electron 674.0000015 magnetization 26.4773794 augmentation part 200.0119440 magnetization 20.4969083 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.761892 electrons x Angstroem Tr[quadrupol] -14397.719398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016982 eV added-field ion interaction 84.253363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65128E+00 rms(broyden)= 0.65128E+00 rms(prec ) = 0.77096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 4.7917 2.2526 1.2384 1.3590 1.3590 0.6861 0.6861 0.6897 0.6897 0.5042 0.3756 0.3756 0.1264 0.2808 0.2808 0.2834 0.2834 0.2411 0.2330 0.1913 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.88856488 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399597.96887044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50681818 PAW double counting = 61966.59076091 -60344.03309034 entropy T*S EENTRO = -0.02323221 eigenvalues EBANDS = -2608.02502839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71753704 eV energy without entropy = -409.69430483 energy(sigma->0) = -409.70979297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) : 0.3499314E+00 (-0.3376035E-02) number of electron 674.0000015 magnetization 28.8366394 augmentation part 200.0302763 magnetization 22.1879932 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.767840 electrons x Angstroem Tr[quadrupol] -14395.976653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017248 eV added-field ion interaction 59.710771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66496E+00 rms(broyden)= 0.66496E+00 rms(prec ) = 0.79918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 4.8306 2.6489 2.2484 1.3439 1.3439 0.6986 0.6986 0.7044 0.7044 0.5246 0.5246 0.4441 0.3755 0.3755 0.1264 0.2948 0.2672 0.2378 0.2378 0.1906 0.1906 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.34570622 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399588.89238364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84703813 PAW double counting = 61990.59467199 -60368.03801717 entropy T*S EENTRO = -0.02444572 eigenvalues EBANDS = -2592.54671585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36760567 eV energy without entropy = -409.34315995 energy(sigma->0) = -409.35945710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12775 total energy-change (2. order) : 0.4433076E+00 (-0.7493752E-02) number of electron 674.0000015 magnetization 33.2745910 augmentation part 200.0491314 magnetization 25.3814065 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.830086 electrons x Angstroem Tr[quadrupol] -14394.221218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020158 eV added-field ion interaction 49.691261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68011E+00 rms(broyden)= 0.68011E+00 rms(prec ) = 0.82502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 5.8443 5.1609 2.3413 1.3779 1.3779 0.8479 0.8479 0.6923 0.6923 0.6300 0.6300 0.4928 0.3751 0.3751 0.1264 0.3230 0.3230 0.2452 0.2452 0.2365 0.1913 0.1887 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.32328691 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399573.91000127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39368996 PAW double counting = 62015.61543835 -60393.01099864 entropy T*S EENTRO = -0.02340959 eigenvalues EBANDS = -2597.65884419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92429809 eV energy without entropy = -408.90088851 energy(sigma->0) = -408.91649490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14741 total energy-change (2. order) : 0.4867580E+00 (-0.1701165E-01) number of electron 674.0000015 magnetization 32.5653861 augmentation part 200.0403166 magnetization 22.8517054 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.955446 electrons x Angstroem Tr[quadrupol] -14392.708352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026706 eV added-field ion interaction 48.643592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61803E+00 rms(broyden)= 0.61803E+00 rms(prec ) = 0.69460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 5.2436 5.2170 2.3319 1.3805 1.3805 0.8438 0.8438 0.6932 0.6932 0.6251 0.6251 0.4975 0.3751 0.3751 0.1264 0.3235 0.3235 0.2453 0.2453 0.2365 0.1913 0.1886 0.1729 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.26906929 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399557.63461766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.18445917 PAW double counting = 62036.43102924 -60413.59960683 entropy T*S EENTRO = -0.00799577 eigenvalues EBANDS = -2613.42641795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43754013 eV energy without entropy = -408.42954436 energy(sigma->0) = -408.43487487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.7737875E+00 (-0.5616306E-03) number of electron 674.0000015 magnetization 21.2078304 augmentation part 200.0344995 magnetization 11.6907469 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.921683 electrons x Angstroem Tr[quadrupol] -14392.854497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024852 eV added-field ion interaction 44.174691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61550E+00 rms(broyden)= 0.61550E+00 rms(prec ) = 0.70053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 8.1994 2.2878 2.0507 2.0507 1.4720 1.4720 0.8695 0.8695 0.6903 0.6903 0.6938 0.5450 0.5450 0.3750 0.3750 0.1264 0.3550 0.3222 0.3010 0.2457 0.2440 0.2364 0.1913 0.1885 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.80202248 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399561.90149385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39440353 PAW double counting = 62029.55008808 -60406.71665496 entropy T*S EENTRO = -0.00844126 eigenvalues EBANDS = -2604.67779203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21132764 eV energy without entropy = -409.20288638 energy(sigma->0) = -409.20851389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17497 total energy-change (2. order) :-0.3269204E+01 (-0.1500959E+00) number of electron 674.0000015 magnetization 14.1133505 augmentation part 199.8981825 magnetization 9.6507594 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.395679 electrons x Angstroem Tr[quadrupol] -14398.553324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004580 eV added-field ion interaction 9.519768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68039E+00 rms(broyden)= 0.68036E+00 rms(prec ) = 0.72278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 10.2639 2.4387 2.4387 2.2744 1.5096 1.5096 0.8925 0.8925 0.6896 0.6896 0.6304 0.6304 0.3751 0.3751 0.4490 0.4490 0.1264 0.3512 0.3114 0.2475 0.2443 0.2361 0.1912 0.1884 0.2012 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16737191 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399660.02515891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26333394 PAW double counting = 61893.70367530 -60270.81399198 entropy T*S EENTRO = -0.01951233 eigenvalues EBANDS = -2472.10278979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48053150 eV energy without entropy = -412.46101917 energy(sigma->0) = -412.47402739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16781 total energy-change (2. order) :-0.1669910E+01 (-0.4235352E-01) number of electron 674.0000015 magnetization 5.3283461 augmentation part 199.8335834 magnetization 3.1584361 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.123302 electrons x Angstroem Tr[quadrupol] -14403.224575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction 2.598667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56658E+00 rms(broyden)= 0.56655E+00 rms(prec ) = 0.59444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 12.0234 2.5981 2.5981 2.2460 1.5336 1.5336 0.8940 0.8940 0.6894 0.6894 0.6472 0.6472 0.3753 0.3753 0.4396 0.4396 0.3657 0.1264 0.3067 0.2696 0.2442 0.2360 0.2360 0.1727 0.1911 0.1884 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25040605 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399728.70468901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74726888 PAW double counting = 61823.75962999 -60200.75510319 entropy T*S EENTRO = 0.01244217 eigenvalues EBANDS = -2396.80693686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15044161 eV energy without entropy = -414.16288378 energy(sigma->0) = -414.15458900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16483 total energy-change (2. order) :-0.1401188E+01 (-0.3855246E-01) number of electron 674.0000015 magnetization 5.0148784 augmentation part 199.8187159 magnetization 4.1854425 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.202438 electrons x Angstroem Tr[quadrupol] -14408.620708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction -4.266522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50271E+00 rms(broyden)= 0.50270E+00 rms(prec ) = 0.60827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 12.4866 2.5936 2.5936 2.1999 1.5484 1.5484 0.8308 0.8308 0.6885 0.6885 0.6398 0.6398 0.5752 0.3933 0.3933 0.3745 0.3745 0.3728 0.1264 0.3189 0.3120 0.2477 0.2429 0.2366 0.1913 0.1886 0.1728 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38446339 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399801.58967341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55622898 PAW double counting = 61768.70685778 -60145.76320385 entropy T*S EENTRO = 0.00724122 eigenvalues EBANDS = -2317.20008414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55162968 eV energy without entropy = -415.55887090 energy(sigma->0) = -415.55404342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12064 total energy-change (2. order) : 0.3385259E+00 (-0.1984959E-02) number of electron 674.0000015 magnetization 5.4022460 augmentation part 199.8242654 magnetization 4.6833198 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.250559 electrons x Angstroem Tr[quadrupol] -14408.652279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001837 eV added-field ion interaction -5.280699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37347E+00 rms(broyden)= 0.37347E+00 rms(prec ) = 0.42703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 14.0287 2.7328 2.7328 2.1581 1.5948 1.5948 0.9495 0.9495 0.6935 0.6935 0.7350 0.7350 0.6018 0.5267 0.5267 0.4650 0.3750 0.3750 0.3565 0.1264 0.3110 0.2815 0.2445 0.2445 0.2363 0.1913 0.1885 0.1725 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36964785 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399798.31636302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77646211 PAW double counting = 61796.21749528 -60173.54220460 entropy T*S EENTRO = 0.00602694 eigenvalues EBANDS = -2319.07070874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21310382 eV energy without entropy = -415.21913076 energy(sigma->0) = -415.21511280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14406 total energy-change (2. order) :-0.5883971E+00 (-0.6099860E-02) number of electron 674.0000015 magnetization 3.3843480 augmentation part 199.8619735 magnetization 2.6154214 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.291580 electrons x Angstroem Tr[quadrupol] -14408.640592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction -6.145256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33621E+00 rms(broyden)= 0.33620E+00 rms(prec ) = 0.38145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 16.3260 2.7417 2.7417 1.9762 1.7287 1.7287 1.0780 1.0780 0.8356 0.8356 0.6917 0.6917 0.5861 0.5861 0.4745 0.4745 0.3750 0.3750 0.1264 0.3573 0.3234 0.3070 0.2486 0.2358 0.2428 0.2428 0.1913 0.1885 0.1724 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.50444049 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399787.97781428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08823463 PAW double counting = 61845.20029867 -60223.00630704 entropy T*S EENTRO = 0.00470317 eigenvalues EBANDS = -2327.96159697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80150096 eV energy without entropy = -415.80620414 energy(sigma->0) = -415.80306869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14523 total energy-change (2. order) :-0.2444651E+00 (-0.6657877E-02) number of electron 674.0000015 magnetization 1.8290970 augmentation part 199.9215366 magnetization 1.5062288 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.367721 electrons x Angstroem Tr[quadrupol] -14410.024712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003956 eV added-field ion interaction -7.749972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36451E+00 rms(broyden)= 0.36451E+00 rms(prec ) = 0.45084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 18.0141 2.6753 2.6753 1.9722 1.9722 1.6157 1.1314 1.1314 0.9190 0.9190 0.6908 0.6908 0.5976 0.5976 0.4628 0.4628 0.3749 0.3749 0.3815 0.3815 0.1264 0.3067 0.2797 0.2451 0.2451 0.2360 0.1913 0.1885 0.2015 0.1725 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89825606 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399794.49886584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71480633 PAW double counting = 61868.32214545 -60246.68661098 entropy T*S EENTRO = 0.00749629 eigenvalues EBANDS = -2319.14973371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04596604 eV energy without entropy = -416.05346233 energy(sigma->0) = -416.04846480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13132 total energy-change (2. order) : 0.1819412E-01 (-0.3396650E-02) number of electron 674.0000015 magnetization 1.2079741 augmentation part 199.9774953 magnetization 1.1810482 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.454750 electrons x Angstroem Tr[quadrupol] -14410.432547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006050 eV added-field ion interaction -24.508999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30154E+00 rms(broyden)= 0.30154E+00 rms(prec ) = 0.38319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 19.7129 2.6004 2.6004 2.1981 2.1981 1.4180 1.2268 1.2268 0.9870 0.9870 0.6905 0.6905 0.6307 0.6307 0.5673 0.4494 0.4494 0.3748 0.3748 0.3763 0.1264 0.3092 0.3092 0.2694 0.2447 0.2447 0.2363 0.1913 0.1885 0.1745 0.1745 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.13713546 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399793.58061784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54966754 PAW double counting = 61881.28231440 -60260.09216956 entropy T*S EENTRO = 0.00312269 eigenvalues EBANDS = -2302.67376497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02777192 eV energy without entropy = -416.03089461 energy(sigma->0) = -416.02881282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12042 total energy-change (2. order) :-0.2335127E+00 (-0.1901513E-02) number of electron 674.0000015 magnetization 1.1871678 augmentation part 200.0213510 magnetization 1.2679474 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.426681 electrons x Angstroem Tr[quadrupol] -14409.963896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005326 eV added-field ion interaction -29.361477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26972E+00 rms(broyden)= 0.26972E+00 rms(prec ) = 0.35113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 20.7058 2.5535 2.5535 2.2511 2.2511 1.5040 1.3183 1.3183 0.9916 0.9916 0.6908 0.6908 0.6724 0.6724 0.6075 0.4590 0.4590 0.3748 0.3748 0.4138 0.1264 0.3550 0.3091 0.3091 0.2363 0.2445 0.2445 0.2497 0.1913 0.1885 0.1746 0.1729 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.28538099 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399779.76729676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15486363 PAW double counting = 61891.04020654 -60270.13043066 entropy T*S EENTRO = 0.00421632 eigenvalues EBANDS = -2311.19476508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26128465 eV energy without entropy = -416.26550097 energy(sigma->0) = -416.26269009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.1656928E+00 (-0.1055133E-02) number of electron 674.0000015 magnetization 1.1196197 augmentation part 200.0433669 magnetization 1.1931075 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.388340 electrons x Angstroem Tr[quadrupol] -14409.160259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004412 eV added-field ion interaction -29.040399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22492E+00 rms(broyden)= 0.22492E+00 rms(prec ) = 0.29211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 21.1825 2.5104 2.5104 2.2524 2.2524 1.6449 1.3517 1.3517 1.0134 1.0134 0.6917 0.6917 0.7199 0.7199 0.5312 0.5312 0.4855 0.4855 0.3749 0.3749 0.3581 0.3581 0.1264 0.3074 0.2831 0.2362 0.2457 0.2457 0.2455 0.1913 0.1885 0.1746 0.1729 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.60737321 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399759.59771084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87042995 PAW double counting = 61891.02879672 -60270.15141483 entropy T*S EENTRO = 0.00319829 eigenvalues EBANDS = -2331.53419031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42697744 eV energy without entropy = -416.43017572 energy(sigma->0) = -416.42804353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.1266693E+00 (-0.5099597E-03) number of electron 674.0000015 magnetization 1.1475917 augmentation part 200.0587309 magnetization 1.2123000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.359685 electrons x Angstroem Tr[quadrupol] -14408.580460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003785 eV added-field ion interaction -26.897555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18977E+00 rms(broyden)= 0.18977E+00 rms(prec ) = 0.24235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 21.3656 2.4916 2.4916 2.2539 2.2539 1.7889 1.3506 1.3506 1.0183 1.0183 0.6921 0.6921 0.7616 0.7616 0.5378 0.5378 0.4866 0.4866 0.3749 0.3749 0.3978 0.3978 0.1264 0.3008 0.2964 0.2640 0.2447 0.2447 0.2362 0.2262 0.1913 0.1885 0.1746 0.1728 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.75084396 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399743.15910443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66860669 PAW double counting = 61885.61652323 -60264.70555278 entropy T*S EENTRO = 0.00345733 eigenvalues EBANDS = -2350.07496112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55364676 eV energy without entropy = -416.55710409 energy(sigma->0) = -416.55479920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.1298554E+00 (-0.4050972E-03) number of electron 674.0000015 magnetization 1.1596151 augmentation part 200.0726671 magnetization 1.1959030 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.323491 electrons x Angstroem Tr[quadrupol] -14407.980221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003061 eV added-field ion interaction -24.190933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16082E+00 rms(broyden)= 0.16082E+00 rms(prec ) = 0.20253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 21.5752 2.4688 2.4688 2.3665 2.3665 1.9163 1.3283 1.3283 1.0245 1.0245 0.8539 0.8539 0.6911 0.6911 0.6383 0.6383 0.5349 0.4588 0.4588 0.3748 0.3748 0.3779 0.1264 0.3145 0.3145 0.2993 0.2363 0.2441 0.2441 0.2475 0.1913 0.1885 0.1830 0.1742 0.1729 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.45818903 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399727.05980360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47759318 PAW double counting = 61882.53742461 -60261.60217637 entropy T*S EENTRO = 0.00290285 eigenvalues EBANDS = -2368.84417223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68350216 eV energy without entropy = -416.68640501 energy(sigma->0) = -416.68446978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.1200699E+00 (-0.5460740E-03) number of electron 674.0000015 magnetization 1.3303896 augmentation part 200.0914327 magnetization 1.3333646 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.266507 electrons x Angstroem Tr[quadrupol] -14407.178098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002078 eV added-field ion interaction -19.929616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13759E+00 rms(broyden)= 0.13759E+00 rms(prec ) = 0.17310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 21.7917 2.6461 2.6461 2.4667 2.4667 2.0531 1.3413 1.3413 1.0142 1.0142 1.0276 1.0276 0.6910 0.6910 0.6826 0.6826 0.5790 0.4643 0.4643 0.3748 0.3748 0.3847 0.1264 0.3523 0.3102 0.3102 0.2752 0.2363 0.2448 0.2448 0.2442 0.1913 0.1885 0.1745 0.1732 0.1701 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.72049036 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399705.27458867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27914993 PAW double counting = 61881.88963956 -60260.95215210 entropy T*S EENTRO = 0.00284031 eigenvalues EBANDS = -2394.81549186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80357211 eV energy without entropy = -416.80641241 energy(sigma->0) = -416.80451888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12392 total energy-change (2. order) :-0.1484059E+00 (-0.1060200E-02) number of electron 674.0000015 magnetization 1.4890431 augmentation part 200.1183795 magnetization 1.4083124 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.162217 electrons x Angstroem Tr[quadrupol] -14405.821411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction -11.162744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10617E+00 rms(broyden)= 0.10617E+00 rms(prec ) = 0.13668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 21.8426 2.8426 2.8426 2.4670 2.4670 2.1521 1.4165 1.4165 1.0734 1.0734 1.0484 1.0484 0.6911 0.6911 0.6983 0.6983 0.5327 0.5327 0.4710 0.4710 0.3748 0.3748 0.3617 0.3617 0.1264 0.3035 0.3035 0.2620 0.2362 0.2443 0.2432 0.2432 0.1913 0.1885 0.1745 0.1730 0.1693 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48866998 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399668.26777030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01028069 PAW double counting = 61887.49292638 -60266.58593251 entropy T*S EENTRO = 0.00251996 eigenvalues EBANDS = -2440.43921259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95197802 eV energy without entropy = -416.95449799 energy(sigma->0) = -416.95281801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.1243136E+00 (-0.6153420E-03) number of electron 674.0000015 magnetization 1.4852281 augmentation part 200.1387915 magnetization 1.3310568 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.079437 electrons x Angstroem Tr[quadrupol] -14404.664170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -4.755329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89570E-01 rms(broyden)= 0.89568E-01 rms(prec ) = 0.11667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 21.8723 3.0349 3.0349 2.4715 2.4715 2.3000 1.5170 1.5170 1.1102 1.1102 1.0559 1.0559 0.6912 0.6912 0.7281 0.7281 0.6041 0.6041 0.4685 0.4685 0.3748 0.3748 0.3824 0.3754 0.1264 0.3251 0.3012 0.3012 0.2517 0.2363 0.2444 0.2444 0.2417 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89667063 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399639.18182330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80215942 PAW double counting = 61894.94985961 -60274.08420311 entropy T*S EENTRO = 0.00243664 eigenvalues EBANDS = -2475.80793189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07629163 eV energy without entropy = -417.07872827 energy(sigma->0) = -417.07710384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12842 total energy-change (2. order) :-0.1373279E+00 (-0.1304926E-02) number of electron 674.0000015 magnetization 1.1742665 augmentation part 200.1674977 magnetization 0.9532398 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.045761 electrons x Angstroem Tr[quadrupol] -14402.672380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 2.466308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60535E-01 rms(broyden)= 0.60531E-01 rms(prec ) = 0.75881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 22.0601 4.2181 2.4931 2.4931 2.6239 2.6239 1.9582 1.5069 1.1734 1.1734 1.0084 1.0084 0.6912 0.6912 0.7801 0.7801 0.6816 0.6816 0.5505 0.4672 0.4672 0.3748 0.3748 0.3660 0.3660 0.1264 0.3091 0.3091 0.2883 0.2522 0.2444 0.2444 0.2362 0.2390 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11843017 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399592.77731208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54230558 PAW double counting = 61905.48305350 -60284.67695195 entropy T*S EENTRO = 0.00227221 eigenvalues EBANDS = -2529.25195733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21361954 eV energy without entropy = -417.21589175 energy(sigma->0) = -417.21437694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12814 total energy-change (2. order) :-0.8333707E-01 (-0.1317248E-02) number of electron 674.0000015 magnetization 0.7413327 augmentation part 200.1923006 magnetization 0.5290560 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.155797 electrons x Angstroem Tr[quadrupol] -14400.647699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction 5.607729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39864E-01 rms(broyden)= 0.39858E-01 rms(prec ) = 0.42647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 22.2797 6.0208 2.5014 2.5014 2.5417 2.5417 2.1967 1.4384 1.2147 1.2147 0.9949 0.9949 0.8755 0.6912 0.6912 0.7451 0.7451 0.6177 0.6177 0.4669 0.4669 0.3748 0.3748 0.3728 0.3728 0.1264 0.3502 0.3055 0.3055 0.2795 0.2496 0.2447 0.2447 0.2361 0.2389 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25920298 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399548.68985088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35599513 PAW double counting = 61919.16686502 -60298.44718012 entropy T*S EENTRO = 0.00214409 eigenvalues EBANDS = -2576.29067319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29695661 eV energy without entropy = -417.29910070 energy(sigma->0) = -417.29767131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.4785992E-01 (-0.5322100E-03) number of electron 674.0000015 magnetization 0.5263333 augmentation part 200.2009445 magnetization 0.3843853 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.200208 electrons x Angstroem Tr[quadrupol] -14399.558763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction 6.011563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32635E-01 rms(broyden)= 0.32632E-01 rms(prec ) = 0.35057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 22.3354 6.4292 2.5037 2.5037 2.5152 2.5152 2.2480 1.4463 1.2545 1.2545 0.9825 0.9825 0.9432 0.6912 0.6912 0.7325 0.7325 0.5788 0.5350 0.5350 0.4665 0.4665 0.3748 0.3748 0.4262 0.1264 0.3612 0.3271 0.3055 0.3055 0.2756 0.2478 0.2444 0.2444 0.2361 0.2393 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66257383 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399525.99835747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26312522 PAW double counting = 61929.37923226 -60308.72672452 entropy T*S EENTRO = 0.00174234 eigenvalues EBANDS = -2599.27294856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34481652 eV energy without entropy = -417.34655887 energy(sigma->0) = -417.34539730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.2812396E-01 (-0.1186866E-03) number of electron 674.0000015 magnetization 0.2490264 augmentation part 200.2000946 magnetization 0.1562915 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.203741 electrons x Angstroem Tr[quadrupol] -14399.310436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001214 eV added-field ion interaction 5.509770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27163E-01 rms(broyden)= 0.27163E-01 rms(prec ) = 0.28977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 22.4765 6.8606 2.5068 2.5068 2.4831 2.4831 2.3240 1.3841 1.3345 1.3345 1.1145 0.9951 0.9951 0.6912 0.6912 0.7890 0.7890 0.6610 0.6610 0.6264 0.5188 0.4674 0.4674 0.3748 0.3748 0.3638 0.3638 0.1264 0.3278 0.3024 0.3024 0.2714 0.2489 0.2443 0.2443 0.2362 0.2385 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16073926 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399521.69877237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23331205 PAW double counting = 61932.25145955 -60311.61453067 entropy T*S EENTRO = 0.00171112 eigenvalues EBANDS = -2603.05339980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37294049 eV energy without entropy = -417.37465161 energy(sigma->0) = -417.37351086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11441 total energy-change (2. order) :-0.7486618E-01 (-0.2602064E-03) number of electron 674.0000015 magnetization -0.0337638 augmentation part 200.1967618 magnetization -0.0570112 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.210037 electrons x Angstroem Tr[quadrupol] -14399.398943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction 15.080071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23501E-01 rms(broyden)= 0.23500E-01 rms(prec ) = 0.27103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 22.8161 7.9444 2.5060 2.5060 2.5839 2.5839 2.4660 1.6597 1.6597 1.2200 1.2200 1.0535 1.0535 0.8129 0.8129 0.6912 0.6912 0.6871 0.6871 0.6565 0.6103 0.4671 0.4671 0.3748 0.3748 0.3892 0.1264 0.3601 0.3449 0.3070 0.3070 0.2921 0.2660 0.2468 0.2447 0.2447 0.2361 0.2390 0.1913 0.1885 0.1745 0.1730 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.73096400 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399517.07208253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16315928 PAW double counting = 61934.06787172 -60313.44064980 entropy T*S EENTRO = 0.00166361 eigenvalues EBANDS = -2617.24527331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44780667 eV energy without entropy = -417.44947028 energy(sigma->0) = -417.44836121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12122 total energy-change (2. order) :-0.6979650E-01 (-0.4075278E-03) number of electron 674.0000015 magnetization -0.0912400 augmentation part 200.1922241 magnetization -0.0454540 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.205290 electrons x Angstroem Tr[quadrupol] -14398.899823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction 10.451689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20950E-01 rms(broyden)= 0.20948E-01 rms(prec ) = 0.22686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 23.1121 7.3534 2.4866 2.4866 2.6383 2.1292 1.7178 1.7178 1.3289 0.9057 0.9057 0.7601 0.7601 0.7868 0.6670 0.6670 0.5478 0.5478 0.4744 0.4744 0.4757 0.1113 0.3846 0.3643 0.3328 0.3328 0.1662 0.1690 0.1746 0.1825 0.1892 0.1976 0.2983 0.2983 0.2831 0.2596 0.2365 0.2395 0.2470 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10263963 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399512.52843613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09973418 PAW double counting = 61933.35225381 -60312.72674234 entropy T*S EENTRO = 0.00175039 eigenvalues EBANDS = -2617.16534307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51760317 eV energy without entropy = -417.51935356 energy(sigma->0) = -417.51818663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.8852892E-02 (-0.1219408E-03) number of electron 674.0000015 magnetization 0.1445568 augmentation part 200.1817110 magnetization 0.2048930 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.171495 electrons x Angstroem Tr[quadrupol] -14399.079858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction 7.196107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15941E-01 rms(broyden)= 0.15939E-01 rms(prec ) = 0.17919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 22.7237 8.9674 2.5046 2.5046 2.6348 2.2255 2.2255 1.4756 1.4756 0.8979 0.8979 0.9993 0.7454 0.7454 0.7132 0.7132 0.5867 0.5567 0.5567 0.4759 0.4759 0.1127 0.3872 0.3872 0.3528 0.3334 0.1662 0.1690 0.1746 0.1825 0.1893 0.1979 0.3091 0.2985 0.2985 0.2742 0.2516 0.2365 0.2391 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84743034 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399520.30346462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12159350 PAW double counting = 61925.56689536 -60304.87411831 entropy T*S EENTRO = 0.00182322 eigenvalues EBANDS = -2606.23315591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52645606 eV energy without entropy = -417.52827928 energy(sigma->0) = -417.52706380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.4501784E-01 (-0.1650072E-03) number of electron 674.0000015 magnetization 0.0640993 augmentation part 200.1739468 magnetization 0.0601489 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.168879 electrons x Angstroem Tr[quadrupol] -14398.846098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction 6.582462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17139E-01 rms(broyden)= 0.17139E-01 rms(prec ) = 0.23224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 22.8843 9.4408 2.4538 2.4538 2.6346 2.2163 2.2163 1.6011 1.6011 0.8988 0.8988 1.0350 0.7781 0.7781 0.7591 0.7591 0.5668 0.5668 0.5704 0.4773 0.4773 0.4953 0.1145 0.3941 0.3647 0.3524 0.1662 0.1689 0.1746 0.1824 0.1895 0.1982 0.3232 0.3110 0.2979 0.2979 0.2736 0.2365 0.2481 0.2456 0.2447 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23381136 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399518.07584442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08650113 PAW double counting = 61925.12679465 -60304.40318045 entropy T*S EENTRO = 0.00165533 eigenvalues EBANDS = -2607.88775186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57147390 eV energy without entropy = -417.57312923 energy(sigma->0) = -417.57202567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10557 total energy-change (2. order) :-0.3028133E-01 (-0.3251395E-04) number of electron 674.0000015 magnetization -0.0555512 augmentation part 200.1739420 magnetization -0.0526528 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.160225 electrons x Angstroem Tr[quadrupol] -14398.888171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction 6.245180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98192E-02 rms(broyden)= 0.98189E-02 rms(prec ) = 0.13380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 23.0314 9.8945 2.4453 2.4453 2.6549 2.3055 2.3055 1.7157 1.7157 0.9031 0.9031 0.9489 0.9489 0.7636 0.7636 0.7284 0.6415 0.6415 0.4803 0.4803 0.5514 0.4900 0.4900 0.1075 0.3891 0.3770 0.3461 0.1662 0.1691 0.1746 0.1808 0.1893 0.1964 0.3145 0.3145 0.2968 0.2968 0.2735 0.2364 0.2396 0.2495 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.89661287 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399519.00742350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05653767 PAW double counting = 61923.12265711 -60302.39540665 entropy T*S EENTRO = 0.00168441 eigenvalues EBANDS = -2606.62295750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60175523 eV energy without entropy = -417.60343964 energy(sigma->0) = -417.60231670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.3262836E-01 (-0.3666472E-04) number of electron 674.0000015 magnetization -0.0298023 augmentation part 200.1760064 magnetization -0.0071810 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.146642 electrons x Angstroem Tr[quadrupol] -14398.952019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000629 eV added-field ion interaction 5.715712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10967E-01 rms(broyden)= 0.10967E-01 rms(prec ) = 0.14752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 22.8206 10.8906 2.4405 2.4405 2.7439 2.6331 2.6331 1.7098 1.7098 0.9038 0.9038 0.9892 0.9892 0.8174 0.8174 0.7962 0.7962 0.5621 0.5621 0.5441 0.5441 0.4957 0.4957 0.1067 0.3935 0.3665 0.3665 0.1662 0.1691 0.1746 0.1808 0.1893 0.1964 0.3308 0.3196 0.2983 0.2983 0.3016 0.2728 0.2368 0.2395 0.2491 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36726696 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399520.24872819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02345694 PAW double counting = 61920.61918133 -60299.89456569 entropy T*S EENTRO = 0.00179346 eigenvalues EBANDS = -2604.84932877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63438359 eV energy without entropy = -417.63617706 energy(sigma->0) = -417.63498142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.3563379E-01 (-0.4246476E-04) number of electron 674.0000015 magnetization -0.0292135 augmentation part 200.1762418 magnetization -0.0153982 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.140293 electrons x Angstroem Tr[quadrupol] -14399.141025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000576 eV added-field ion interaction 9.654063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11378E-01 rms(broyden)= 0.11378E-01 rms(prec ) = 0.16256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 18.3612 8.3953 2.5817 2.5817 2.3396 2.3194 2.3194 1.5071 1.5071 0.8814 0.8814 0.9818 0.9818 0.8411 0.6872 0.5438 0.5438 0.5693 0.5693 0.0738 0.4570 0.4570 0.4075 0.3739 0.3510 0.1661 0.1686 0.1742 0.1862 0.1928 0.3170 0.3170 0.2103 0.2940 0.2940 0.2729 0.2389 0.2495 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30567157 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399520.83245267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99092947 PAW double counting = 61919.07831621 -60298.35005280 entropy T*S EENTRO = 0.00182169 eigenvalues EBANDS = -2608.21079123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67001739 eV energy without entropy = -417.67183908 energy(sigma->0) = -417.67062462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) :-0.2528563E-02 (-0.9841457E-05) number of electron 674.0000015 magnetization 0.0068089 augmentation part 200.1757939 magnetization 0.0204574 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.136147 electrons x Angstroem Tr[quadrupol] -14399.343835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction 11.806014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51307E-02 rms(broyden)= 0.51302E-02 rms(prec ) = 0.60361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 18.2407 9.5220 2.5959 2.5959 2.4271 2.4271 2.3670 1.7049 1.3011 1.3011 0.8678 0.8678 0.9404 0.7722 0.7722 0.6504 0.5461 0.5461 0.5375 0.5375 0.0701 0.4834 0.3862 0.3862 0.3701 0.3511 0.1661 0.1742 0.1682 0.1848 0.1911 0.2104 0.3149 0.3149 0.2984 0.2723 0.2389 0.2449 0.2449 0.2492 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.45765528 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399522.84718626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98949972 PAW double counting = 61920.70512178 -60299.99213838 entropy T*S EENTRO = 0.00179353 eigenvalues EBANDS = -2608.33383199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67254595 eV energy without entropy = -417.67433949 energy(sigma->0) = -417.67314380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.1387020E-01 (-0.2160189E-04) number of electron 674.0000015 magnetization 0.0222241 augmentation part 200.1748945 magnetization 0.0253330 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.125454 electrons x Angstroem Tr[quadrupol] -14399.276472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 9.007281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55155E-02 rms(broyden)= 0.55152E-02 rms(prec ) = 0.78605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 18.2045 10.1993 2.5921 2.5921 2.5611 2.5334 2.5334 1.8352 1.4098 1.4098 0.8734 0.8734 0.9177 0.7959 0.7959 0.7292 0.5451 0.5451 0.5671 0.5671 0.5190 0.0687 0.4059 0.3746 0.3746 0.3680 0.1682 0.1661 0.1743 0.1846 0.2040 0.1911 0.3310 0.3195 0.3109 0.2957 0.2753 0.2679 0.2390 0.2492 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65900474 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399524.02735066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97826982 PAW double counting = 61920.56949359 -60299.85444265 entropy T*S EENTRO = 0.00177048 eigenvalues EBANDS = -2604.35970183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68641615 eV energy without entropy = -417.68818663 energy(sigma->0) = -417.68700631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9376 total energy-change (2. order) :-0.4294467E-02 (-0.9994208E-05) number of electron 674.0000015 magnetization 0.0289381 augmentation part 200.1747595 magnetization 0.0267733 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.118229 electrons x Angstroem Tr[quadrupol] -14399.354815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 8.841303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34961E-02 rms(broyden)= 0.34958E-02 rms(prec ) = 0.48961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 18.1270 10.9047 2.5749 2.5749 3.0561 2.4786 2.4786 2.0514 1.4520 1.4520 0.9003 0.9003 0.9764 0.8377 0.8377 0.7375 0.5480 0.5480 0.5891 0.5891 0.5442 0.0660 0.4234 0.3892 0.3892 0.3710 0.3469 0.1661 0.1682 0.1742 0.1843 0.1902 0.2053 0.3163 0.3163 0.3010 0.2916 0.2749 0.2614 0.2390 0.2491 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49307828 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399525.51890829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97629123 PAW double counting = 61920.10824187 -60299.39086798 entropy T*S EENTRO = 0.00179985 eigenvalues EBANDS = -2602.70688595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69071062 eV energy without entropy = -417.69251047 energy(sigma->0) = -417.69131057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8455 total energy-change (2. order) :-0.1566264E-02 (-0.5057406E-05) number of electron 674.0000015 magnetization 0.0256909 augmentation part 200.1745397 magnetization 0.0207088 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.111705 electrons x Angstroem Tr[quadrupol] -14399.233616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 4.687241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22336E-02 rms(broyden)= 0.22333E-02 rms(prec ) = 0.25072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 18.1215 11.1507 3.1781 2.5658 2.5658 2.4220 2.4220 2.1460 1.4344 1.4344 1.1425 0.9050 0.9050 0.8007 0.8007 0.7503 0.5607 0.5607 0.5965 0.5965 0.5994 0.0605 0.4204 0.4204 0.4285 0.3720 0.3573 0.1661 0.1682 0.1742 0.1839 0.1899 0.2058 0.3305 0.3130 0.3130 0.3008 0.2833 0.2740 0.2390 0.2536 0.2447 0.2447 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33905984 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399526.98994313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97673485 PAW double counting = 61919.89354078 -60299.17519025 entropy T*S EENTRO = 0.00180581 eigenvalues EBANDS = -2597.08482514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69227688 eV energy without entropy = -417.69408269 energy(sigma->0) = -417.69287882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7062 total energy-change (2. order) :-0.4697168E-03 (-0.1679801E-05) number of electron 674.0000015 magnetization 0.0231353 augmentation part 200.1746413 magnetization 0.0185749 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.110692 electrons x Angstroem Tr[quadrupol] -14399.194503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction 3.323710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22484E-02 rms(broyden)= 0.22481E-02 rms(prec ) = 0.26280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 12.0734 10.4760 3.1301 2.0013 2.0013 2.5546 1.8543 1.7646 1.7646 0.9273 0.9273 0.9581 0.7154 0.7154 0.6948 0.5500 0.5500 0.5741 0.5741 0.0546 0.4437 0.4177 0.3709 0.3595 0.3420 0.1660 0.1682 0.1745 0.1831 0.1906 0.3127 0.3036 0.2974 0.2780 0.2678 0.2367 0.2475 0.2475 0.2476 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97553548 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399527.54568910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97702390 PAW double counting = 61919.78040132 -60299.06156542 entropy T*S EENTRO = 0.00179126 eigenvalues EBANDS = -2595.16678442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69274660 eV energy without entropy = -417.69453786 energy(sigma->0) = -417.69334369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6821 total energy-change (2. order) :-0.4284715E-03 (-0.1145579E-05) number of electron 674.0000015 magnetization 0.0176590 augmentation part 200.1747409 magnetization 0.0132954 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.110288 electrons x Angstroem Tr[quadrupol] -14399.193611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 2.982504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15913E-02 rms(broyden)= 0.15912E-02 rms(prec ) = 0.19477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 12.2005 10.3872 3.5495 2.0343 2.0343 2.4138 1.9251 1.8239 1.8239 0.9601 0.9601 0.9973 0.9973 0.7048 0.7048 0.6477 0.5516 0.5516 0.5485 0.0657 0.4441 0.4441 0.4356 0.3660 0.3598 0.1661 0.1680 0.1744 0.1826 0.1913 0.3187 0.3159 0.3141 0.2901 0.2781 0.2654 0.2367 0.2476 0.2476 0.2463 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63433205 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399527.86065221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97723676 PAW double counting = 61919.55909437 -60298.83876951 entropy T*S EENTRO = 0.00180856 eigenvalues EBANDS = -2594.51276547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69317507 eV energy without entropy = -417.69498363 energy(sigma->0) = -417.69377793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6573 total energy-change (2. order) :-0.4093861E-03 (-0.8198173E-06) number of electron 674.0000015 magnetization 0.0053294 augmentation part 200.1748420 magnetization 0.0016273 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.109320 electrons x Angstroem Tr[quadrupol] -14399.214755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction 2.956335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96941E-03 rms(broyden)= 0.96914E-03 rms(prec ) = 0.11044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 12.9415 10.2360 3.7268 2.0974 2.0974 2.3087 2.3087 1.7974 1.7974 1.3592 1.0492 0.9074 0.9074 0.6891 0.6891 0.6793 0.5502 0.5502 0.5360 0.5360 0.0659 0.4923 0.4244 0.3897 0.3594 0.3594 0.1661 0.1680 0.1744 0.1817 0.1913 0.3133 0.3091 0.3091 0.2895 0.2769 0.2667 0.2367 0.2466 0.2466 0.2463 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60816925 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399528.26668980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97750977 PAW double counting = 61919.57429962 -60298.85383958 entropy T*S EENTRO = 0.00180340 eigenvalues EBANDS = -2594.08137748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69358446 eV energy without entropy = -417.69538786 energy(sigma->0) = -417.69418559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6234 total energy-change (2. order) :-0.4347284E-03 (-0.7447153E-06) number of electron 674.0000015 magnetization -0.0043099 augmentation part 200.1748974 magnetization -0.0058603 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.108297 electrons x Angstroem Tr[quadrupol] -14399.262507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 3.574911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84423E-03 rms(broyden)= 0.84390E-03 rms(prec ) = 0.10487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 13.4724 10.1281 3.7575 2.0143 2.0143 2.3439 2.3439 1.8812 1.7235 1.5532 0.9452 0.9452 0.8840 0.8840 0.7430 0.7430 0.0616 0.5385 0.5385 0.5779 0.5662 0.5174 0.4512 0.4174 0.1660 0.1680 0.1744 0.1798 0.1904 0.3655 0.3589 0.3289 0.3154 0.3137 0.3137 0.2889 0.2768 0.2645 0.2364 0.2476 0.2476 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.22675175 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399528.54528802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97750523 PAW double counting = 61919.65031519 -60298.93026671 entropy T*S EENTRO = 0.00180620 eigenvalues EBANDS = -2594.42138318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69401919 eV energy without entropy = -417.69582538 energy(sigma->0) = -417.69462125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5287 total energy-change (2. order) :-0.2966025E-03 (-0.4231737E-06) number of electron 674.0000015 magnetization -0.0055651 augmentation part 200.1748742 magnetization -0.0050061 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.107515 electrons x Angstroem Tr[quadrupol] -14399.287956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction 3.869890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81347E-03 rms(broyden)= 0.81318E-03 rms(prec ) = 0.10998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 13.6638 10.2703 4.0624 1.9658 1.9658 2.3993 2.3993 1.8769 1.7092 1.4714 1.0367 1.0367 0.9884 0.9884 0.7323 0.7323 0.0580 0.6153 0.6153 0.5441 0.5441 0.5311 0.5311 0.4298 0.3900 0.1660 0.1679 0.1906 0.1743 0.1795 0.3580 0.3580 0.3238 0.3238 0.3118 0.3118 0.2885 0.2768 0.2645 0.2368 0.2500 0.2454 0.2454 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52173615 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399528.73696784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97750185 PAW double counting = 61919.70529701 -60298.98621281 entropy T*S EENTRO = 0.00180284 eigenvalues EBANDS = -2594.52401335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69431579 eV energy without entropy = -417.69611863 energy(sigma->0) = -417.69491674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4397 total energy-change (2. order) :-0.1586829E-03 (-0.2119547E-06) number of electron 674.0000015 magnetization -0.0032903 augmentation part 200.1748523 magnetization -0.0022903 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.106928 electrons x Angstroem Tr[quadrupol] -14399.313002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 4.167796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58392E-03 rms(broyden)= 0.58354E-03 rms(prec ) = 0.78747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 11.8233 7.2364 4.4523 2.3179 2.0549 1.9674 1.4937 1.4937 1.1467 1.1467 1.2623 1.0575 0.7451 0.7451 0.0575 0.7275 0.6555 0.6016 0.6016 0.6106 0.5942 0.4524 0.1663 0.1682 0.1742 0.1882 0.3768 0.3621 0.3621 0.3247 0.3159 0.3159 0.3033 0.2880 0.2772 0.2639 0.2358 0.2525 0.2476 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81964540 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399528.92707992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97769854 PAW double counting = 61919.72741281 -60299.00887688 entropy T*S EENTRO = 0.00180691 eigenvalues EBANDS = -2594.63162168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69447447 eV energy without entropy = -417.69628138 energy(sigma->0) = -417.69507677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3860 total energy-change (2. order) :-0.1006516E-03 (-0.1300535E-06) number of electron 674.0000015 magnetization 0.0002467 augmentation part 200.1748332 magnetization 0.0008560 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.106516 electrons x Angstroem Tr[quadrupol] -14399.339335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction 4.469526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24312E-03 rms(broyden)= 0.24217E-03 rms(prec ) = 0.28500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 11.7811 7.4298 4.5242 2.4129 2.2361 1.8310 1.5635 1.5635 1.1276 1.1276 1.2178 1.0619 0.9603 0.7066 0.7066 0.0500 0.6551 0.6122 0.6122 0.6152 0.5467 0.5194 0.1662 0.1682 0.1740 0.1871 0.3831 0.3831 0.3659 0.3659 0.2358 0.2440 0.2479 0.2532 0.2630 0.2772 0.2871 0.3038 0.3150 0.3150 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.12137841 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399529.13881656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97800172 PAW double counting = 61919.70906976 -60298.99068045 entropy T*S EENTRO = 0.00180725 eigenvalues EBANDS = -2594.72187563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69457512 eV energy without entropy = -417.69638238 energy(sigma->0) = -417.69517754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3373 total energy-change (2. order) :-0.4501846E-04 (-0.7530686E-07) number of electron 674.0000015 magnetization 0.0015668 augmentation part 200.1747835 magnetization 0.0014688 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.106354 electrons x Angstroem Tr[quadrupol] -14399.359864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction 4.780034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21241E-03 rms(broyden)= 0.21136E-03 rms(prec ) = 0.25300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 11.7750 7.4599 4.6006 2.6838 2.2507 1.8181 1.5901 1.5901 1.1052 1.1052 1.2630 1.2630 1.0815 0.6882 0.6882 0.0500 0.6550 0.6550 0.6254 0.6254 0.5708 0.5708 0.4419 0.1662 0.1682 0.1738 0.1867 0.3780 0.3640 0.3640 0.3280 0.3207 0.3207 0.3003 0.2345 0.2868 0.2774 0.2774 0.2645 0.2435 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43188663 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399529.24283729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97827134 PAW double counting = 61919.71155481 -60298.99299387 entropy T*S EENTRO = 0.00180755 eigenvalues EBANDS = -2594.92884968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69462014 eV energy without entropy = -417.69642769 energy(sigma->0) = -417.69522266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3311 total energy-change (2. order) :-0.3177032E-04 (-0.6317772E-07) number of electron 674.0000015 magnetization 0.0000008 augmentation part 200.1747576 magnetization -0.0003351 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.106151 electrons x Angstroem Tr[quadrupol] -14399.380978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 5.087631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27496E-03 rms(broyden)= 0.27415E-03 rms(prec ) = 0.31795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 11.7357 7.2363 5.2389 2.8869 2.4190 1.6915 1.6915 1.8170 1.5452 1.0953 1.0953 1.2659 1.0812 0.6884 0.6884 0.6690 0.6690 0.6244 0.6244 0.5716 0.5716 0.0468 0.4823 0.4126 0.3747 0.3591 0.3591 0.1663 0.1674 0.1737 0.1863 0.1911 0.3198 0.3198 0.3059 0.3059 0.2869 0.2772 0.2638 0.2371 0.2545 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.73948505 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399529.35294756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97846299 PAW double counting = 61919.70956147 -60298.99106215 entropy T*S EENTRO = 0.00180537 eigenvalues EBANDS = -2595.12649746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69465191 eV energy without entropy = -417.69645729 energy(sigma->0) = -417.69525370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3148 total energy-change (2. order) :-0.1251182E-04 (-0.4638982E-07) number of electron 674.0000015 magnetization 0.0014173 augmentation part 200.1747714 magnetization 0.0014282 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.105847 electrons x Angstroem Tr[quadrupol] -14399.404232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 5.388875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98001E-04 rms(broyden)= 0.95707E-04 rms(prec ) = 0.11069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 11.5510 8.6198 5.1018 3.1207 2.2985 1.9383 1.6423 1.6423 1.5824 1.1114 1.1114 1.2183 1.2183 0.6967 0.6967 0.7163 0.7163 0.0535 0.6344 0.6344 0.6179 0.5465 0.5465 0.4624 0.1672 0.1662 0.1731 0.1731 0.1853 0.3765 0.3663 0.3663 0.3404 0.3151 0.3151 0.3204 0.2894 0.2772 0.2772 0.2367 0.2457 0.2457 0.2592 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04073090 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399529.49204581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97860785 PAW double counting = 61919.67198586 -60298.95365677 entropy T*S EENTRO = 0.00180708 eigenvalues EBANDS = -2595.28863390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69466442 eV energy without entropy = -417.69647151 energy(sigma->0) = -417.69526679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2641 total energy-change (2. order) :-0.1859444E-05 (-0.2093414E-07) number of electron 674.0000015 magnetization 0.0014173 augmentation part 200.1747714 magnetization 0.0014282 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.105721 electrons x Angstroem Tr[quadrupol] -14399.422194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction 5.697900 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34975721 Ewald energy TEWEN = 349670.39590705 -Hartree energ DENC = -399529.53679038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97869375 PAW double counting = 61919.66958026 -60298.95120261 entropy T*S EENTRO = 0.00180659 eigenvalues EBANDS = -2595.55305146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69466628 eV energy without entropy = -417.69647287 energy(sigma->0) = -417.69526848 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9487 2 -73.9476 3 -73.9501 4 -73.9431 5 -73.9431 6 -73.9262 7 -73.9438 8 -73.9426 9 -73.9275 10 -73.9424 11 -73.9436 12 -73.9437 13 -73.9269 14 -73.9416 15 -73.9420 16 -73.9242 17 -74.4610 18 -74.4541 19 -74.4645 20 -74.4506 21 -74.4592 22 -74.4517 23 -74.4554 24 -74.4271 25 -74.4597 26 -74.4636 27 -74.4505 28 -74.4326 29 -74.4741 30 -74.4674 31 -74.4279 32 -74.4686 33 -74.4446 34 -74.4346 35 -74.4567 36 -74.4441 37 -74.4400 38 -74.4467 39 -74.4468 40 -74.4402 41 -74.4412 42 -74.4517 43 -74.4481 44 -74.4460 45 -74.4439 46 -74.4499 47 -74.4458 48 -74.4372 49 -73.9916 50 -73.9152 51 -74.2539 52 -73.9234 53 -73.9183 54 -73.9400 55 -73.9137 56 -73.9544 57 -73.9175 58 -73.9197 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65017 E6 (eV) : -19.8931 E8 (eV) : -17.7571 % 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 385286.57794384531.69639************ -200.38959 307.98319 149.39455 Hartree395449.69504394859.41065************ -78.50077 211.29250 182.31278 E(xc) -2991.03278 -2991.74763 -3010.61964 -0.49735 0.35462 -0.21018 Local ************************798747.62032 252.20420 -512.36914 -341.30397 n-local 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-.158E+01 0.212E-04 -.213E-03 0.167E-02 ----------------------------------------------------------------------------------------------- -.142E+02 0.617E+01 0.275E+02 0.853E-13 -.284E-13 -.173E-10 0.142E+02 -.617E+01 -.273E+02 -.400E-03 -.631E-03 -.204E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08506 6.40090 29.04203 -0.005432 0.005273 -0.096197 9.69961 8.80053 29.04185 -0.001091 -0.002833 -0.099112 8.31416 6.40094 29.04195 0.003988 0.006182 -0.095654 6.92779 8.80116 29.03982 -0.002102 0.003507 -0.119444 12.47096 3.99989 29.04317 -0.002517 -0.000556 -0.083745 11.08448 1.59954 29.04022 -0.007742 0.000771 -0.114669 9.69960 3.99984 29.04011 -0.000643 -0.002099 -0.116426 2.76990 1.59983 29.04295 -0.004058 0.003272 -0.088938 15.24289 8.80206 29.04039 -0.001899 0.009697 -0.111293 13.85689 6.40118 29.04277 -0.003264 0.004903 -0.084157 12.47141 8.80111 29.04036 0.000856 0.003797 -0.112836 5.54211 6.40115 29.04247 0.000037 0.006060 -0.086401 8.31471 1.59934 29.04018 0.006793 -0.001111 -0.115138 6.92840 4.00001 29.04249 0.002625 0.001299 -0.088539 5.54238 1.59936 29.04288 0.000767 -0.001055 -0.086347 4.15593 4.00014 29.04190 -0.003680 0.001823 -0.093814 12.47118 7.19906 2.27160 0.000248 -0.012845 0.049050 11.08647 4.80039 2.27118 0.008852 -0.000477 0.045329 9.69988 7.19999 2.27418 0.002791 -0.005478 0.074684 2.77284 4.79784 2.27862 0.019069 -0.018182 0.110795 11.08456 9.60047 2.27140 -0.006546 -0.004118 0.046158 4.15515 2.40207 2.27768 -0.007856 0.014572 0.100995 8.31497 9.60101 2.27059 0.009211 -0.000106 0.038761 1.38946 2.40209 2.27526 0.040735 0.017800 0.077040 8.31425 4.80070 2.27023 0.003195 0.001764 0.039014 6.92869 7.20046 2.27068 0.005593 -0.002339 0.045555 5.53945 4.79844 2.27554 -0.018573 -0.014408 0.085544 4.15612 7.19649 2.27243 -0.000172 -0.035617 0.059432 9.70104 2.39844 2.27102 0.012271 -0.009230 0.043204 13.85801 9.60148 2.27088 0.005267 0.002137 0.041563 6.92447 2.40090 2.27229 -0.028791 0.009768 0.054365 11.08584 0.00029 2.26995 0.005728 0.004824 0.033160 5.53226 3.19759 4.53872 0.004597 0.001427 0.040114 4.15854 5.58862 4.54467 0.003416 0.003918 0.048539 2.78356 3.20151 4.55475 -0.005492 -0.003681 0.043701 12.47183 5.59612 4.52749 -0.001863 -0.000039 0.044435 6.93395 0.79618 4.52038 0.001170 0.003198 0.035061 11.09022 7.99590 4.52425 0.004369 0.004545 0.032463 4.15747 0.79066 4.52519 -0.000461 0.000357 0.043584 13.86253 7.99690 4.51911 0.001486 0.001979 0.033952 9.70128 5.59216 4.52742 -0.001907 -0.006312 0.034647 8.32024 3.18859 4.51360 -0.001703 -0.001999 0.028680 6.93256 5.59969 4.52015 0.001658 -0.000031 0.036473 11.09047 3.19248 4.52051 -0.002273 -0.001816 0.038944 8.31398 7.99576 4.52543 -0.005929 0.002339 0.033635 1.38447 0.79705 4.51967 -0.001267 0.000328 0.034875 5.54045 7.99982 4.51649 -0.001235 0.000814 0.033201 9.70236 0.79433 4.53016 0.001900 0.002157 0.027884 6.95518 3.98588 6.77959 -0.010417 0.001733 -0.000136 5.55442 1.56585 6.81498 -0.003730 0.005410 0.010348 4.15740 3.98150 6.88204 -0.007176 0.001810 -0.050059 8.32121 1.58484 6.83448 0.000127 -0.001193 0.003338 5.55716 6.40784 6.81198 -0.007476 -0.009645 0.013847 15.24692 8.79132 6.82689 0.001420 0.003953 -0.002731 13.84981 6.40444 6.82048 0.004160 -0.005322 0.004798 12.47695 8.78760 6.82435 -0.002477 0.001296 -0.003642 2.76496 1.56685 6.81828 0.003519 0.008058 0.010752 12.45350 3.99038 6.82156 0.005753 -0.001021 0.005329 11.08727 1.58696 6.82723 -0.004314 -0.001586 0.002313 9.70640 3.98789 6.82931 0.002090 0.002475 -0.000004 9.70340 8.78221 6.82560 -0.004297 0.000056 -0.003034 8.32141 6.39021 6.83855 -0.001160 0.000714 0.010891 6.93146 8.78787 6.82332 0.000272 -0.001851 -0.004727 11.08520 6.39047 6.82805 -0.002619 -0.000666 -0.003539 7.24488 3.38864 9.58734 0.074951 0.000476 -0.112085 7.24141 4.90897 9.22886 0.125497 0.110629 -0.242459 5.18108 4.14808 9.38097 -0.149131 -0.009892 -0.126586 3.79670 4.92759 9.32054 -0.043066 -0.006972 0.019443 6.76541 4.22747 9.75818 -0.324222 -0.096544 -0.752061 4.21095 4.06377 9.12219 -0.115322 0.004752 0.047829 8.49644 4.47893 11.75084 0.289435 0.213624 0.217887 6.45126 5.72519 12.46945 0.131381 0.073322 -0.330665 7.06932 4.49562 12.00412 0.006677 -0.287797 1.342826 ----------------------------------------------------------------------------------- total drift: 0.000122 0.000243 0.000999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3448389614 eV energy without entropy= -455.3466455492 energy(sigma->0) = -455.34544116 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.215 7.203 7.794 9 0.376 0.215 7.205 7.796 10 0.375 0.215 7.203 7.794 11 0.376 0.215 7.204 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.838 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.274 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.837 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.152 0.615 0.350 2.117 66 1.145 0.628 0.346 2.119 67 1.134 0.720 0.334 2.188 68 1.168 0.622 0.349 2.139 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.523 0.693 0.113 1.330 -------------------------------------------------- tot 29.44 21.50 462.34 513.28 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 -0.000 0.000 0.000 18 -0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6423.747 User time (sec): 4880.261 System time (sec): 1543.486 Elapsed time (sec): 6427.305 Maximum memory used (kb): 214056. Average memory used (kb): N/A Minor page faults: 158872 Major page faults: 0 Voluntary context switches: 3307