vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.17 00:26:33 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 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78 19 2.78 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78 17 2.78 12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78 27 2.78 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78 27 2.78 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.78 10 2.78 11 2.78 18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.78 16 2.78 10 2.78 35 2.78 5 2.78 21 0.496 0.997 0.079- 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 2.78 2 2.78 11 2.78 22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 35 2.77 33 2.77 16 2.78 15 2.78 8 2.78 23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 5 2.78 8 2.78 6 2.78 35 2.78 25 0.496 0.497 0.079- 41 2.76 42 2.77 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.77 12 2.78 3 2.78 4 2.78 27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 39 2.77 31 2.78 37 2.78 27 2.78 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 40 2.78 36 2.78 20 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.78 58 2.80 57 2.80 51 2.80 36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 19 2.77 43 2.77 44 2.77 38 2.77 45 2.77 64 2.80 62 2.80 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.78 33 2.78 49 2.78 60 2.82 52 2.82 43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 27 2.77 25 2.77 41 2.77 33 2.77 26 2.77 42 2.78 53 2.80 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.830 0.157- 28 2.76 26 2.77 40 2.77 43 2.77 32 2.77 34 2.77 45 2.77 48 2.77 46 2.77 53 2.80 54 2.80 63 2.80 48 0.830 0.080 0.157- 32 2.76 30 2.77 46 2.77 44 2.77 42 2.77 29 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80 53 2.80 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.411 0.237- 57 2.78 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 47 2.80 43 2.80 51 2.80 49 2.80 54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 34 2.79 53 2.79 51 2.80 40 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.82 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.57 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.663 0.663 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.542 0.347 0.323- 69 1.56 66 1.95 66 0.427 0.548 0.315- 69 0.92 65 1.95 67 2.41 62 2.57 67 0.254 0.480 0.324- 70 0.98 68 1.49 66 2.41 68 0.110 0.602 0.323- 70 0.99 67 1.49 53 2.75 69 0.420 0.493 0.337- 66 0.92 65 1.56 70 0.161 0.503 0.314- 67 0.98 68 0.99 71 0.593 0.410 0.383- 72 0.292 0.552 0.396- 73 0.452 0.447 0.393- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.662569530 0.663917410 0.001148590 0.412571770 0.913902570 0.001139870 0.412583060 0.663908250 0.001153910 0.162576330 0.913926320 0.001131860 0.912575120 0.413890240 0.001148400 0.912573050 0.163905230 0.001137360 0.662581540 0.413905800 0.001137190 0.162563620 0.163901420 0.001143370 0.912566230 0.913928790 0.001148140 0.912562390 0.663919730 0.001147520 0.662571540 0.913905330 0.001143830 0.162571260 0.663911330 0.001150290 0.662594310 0.163892940 0.001141150 0.412590240 0.413903260 0.001151070 0.412586570 0.163900730 0.001150520 0.162576480 0.413904480 0.001143680 0.745924970 0.747200680 0.079258920 0.745923680 0.497230850 0.079251250 0.495922490 0.747224520 0.079275460 0.995989830 0.497227540 0.079296630 0.495903630 0.997213750 0.079257940 0.245892020 0.247293510 0.079285550 0.245938790 0.997227680 0.079244360 0.995972760 0.247296660 0.079291880 0.495877350 0.497246160 0.079266360 0.245911180 0.747209390 0.079270340 0.245868300 0.497221680 0.079305550 0.995969520 0.747127480 0.079277590 0.745919730 0.247221470 0.079253700 0.745918320 0.997224040 0.079260510 0.495825390 0.247267820 0.079278280 0.995940240 0.997176030 0.079263270 0.329137550 0.330205710 0.157339420 0.079966030 0.579689960 0.157472730 0.080046510 0.330330030 0.157405230 0.829520040 0.579777590 0.156850520 0.579806400 0.080091720 0.156802710 0.579680530 0.829839380 0.156878350 0.329611910 0.079723960 0.156842890 0.829614380 0.830053610 0.156755970 0.579669330 0.579630880 0.156937580 0.579852920 0.329823020 0.156733690 0.329430040 0.580155860 0.157174910 0.829798700 0.329679640 0.156810920 0.329489950 0.829916200 0.156876300 0.079287830 0.080058680 0.156731460 0.079469280 0.829851190 0.156942830 0.829593090 0.080100030 0.156928670 0.415783950 0.411486440 0.235765610 0.414614410 0.160594270 0.235929780 0.163128080 0.411458840 0.237167880 0.663796560 0.162053480 0.236470890 0.162810280 0.664398020 0.236233600 0.912467820 0.913323110 0.236064940 0.911128790 0.663650600 0.235811350 0.663202920 0.912420120 0.236158210 0.163524740 0.160964760 0.235980860 0.912088250 0.412417760 0.236066790 0.913406530 0.162379680 0.236256200 0.664040180 0.412301730 0.236469960 0.413636460 0.911975400 0.236192660 0.414357460 0.662774390 0.236530910 0.163582110 0.912861300 0.236099360 0.663124860 0.662507290 0.236282790 0.542125070 0.347119660 0.322535190 0.426928010 0.548269060 0.314803660 0.253778060 0.480075430 0.324329480 0.110124910 0.602244760 0.322956740 0.420499160 0.493050660 0.337269660 0.160725880 0.502590560 0.313876500 0.592722160 0.410077660 0.383361920 0.292495030 0.551517700 0.396144940 0.452186780 0.446746200 0.392882990 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 13.205631 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 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 0.03471667 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) 0.66256953 0.66391741 0.00114859 0.41257177 0.91390257 0.00113987 0.41258306 0.66390825 0.00115391 0.16257633 0.91392632 0.00113186 0.91257512 0.41389024 0.00114840 0.91257305 0.16390523 0.00113736 0.66258154 0.41390580 0.00113719 0.16256362 0.16390142 0.00114337 0.91256623 0.91392879 0.00114814 0.91256239 0.66391973 0.00114752 0.66257154 0.91390533 0.00114383 0.16257126 0.66391133 0.00115029 0.66259431 0.16389294 0.00114115 0.41259024 0.41390326 0.00115107 0.41258657 0.16390073 0.00115052 0.16257648 0.41390448 0.00114368 0.74592497 0.74720068 0.07925892 0.74592368 0.49723085 0.07925125 0.49592249 0.74722452 0.07927546 0.99598983 0.49722754 0.07929663 0.49590363 0.99721375 0.07925794 0.24589202 0.24729351 0.07928555 0.24593879 0.99722768 0.07924436 0.99597276 0.24729666 0.07929188 0.49587735 0.49724616 0.07926636 0.24591118 0.74720939 0.07927034 0.24586830 0.49722168 0.07930555 0.99596952 0.74712748 0.07927759 0.74591973 0.24722147 0.07925370 0.74591832 0.99722404 0.07926051 0.49582539 0.24726782 0.07927828 0.99594024 0.99717603 0.07926327 0.32913755 0.33020571 0.15733942 0.07996603 0.57968996 0.15747273 0.08004651 0.33033003 0.15740523 0.82952004 0.57977759 0.15685052 0.57980640 0.08009172 0.15680271 0.57968053 0.82983938 0.15687835 0.32961191 0.07972396 0.15684289 0.82961438 0.83005361 0.15675597 0.57966933 0.57963088 0.15693758 0.57985292 0.32982302 0.15673369 0.32943004 0.58015586 0.15717491 0.82979870 0.32967964 0.15681092 0.32948995 0.82991620 0.15687630 0.07928783 0.08005868 0.15673146 0.07946928 0.82985119 0.15694283 0.82959309 0.08010003 0.15692867 0.41578395 0.41148644 0.23576561 0.41461441 0.16059427 0.23592978 0.16312808 0.41145884 0.23716788 0.66379656 0.16205348 0.23647089 0.16281028 0.66439802 0.23623360 0.91246782 0.91332311 0.23606494 0.91112879 0.66365060 0.23581135 0.66320292 0.91242012 0.23615821 0.16352474 0.16096476 0.23598086 0.91208825 0.41241776 0.23606679 0.91340653 0.16237968 0.23625620 0.66404018 0.41230173 0.23646996 0.41363646 0.91197540 0.23619266 0.41435746 0.66277439 0.23653091 0.16358211 0.91286130 0.23609936 0.66312486 0.66250729 0.23628279 0.54212507 0.34711966 0.32253519 0.42692801 0.54826906 0.31480366 0.25377806 0.48007543 0.32432948 0.11012491 0.60224476 0.32295674 0.42049916 0.49305066 0.33726966 0.16072588 0.50259056 0.31387650 0.59272216 0.41007766 0.38336192 0.29249503 0.55151770 0.39614494 0.45218678 0.44674620 0.39288299 position of ions in cartesian coordinates (Angst): 11.02623420 6.37462728 0.03336931 9.64031430 8.77486894 0.03311597 8.25460861 6.37453933 0.03352387 6.86877170 8.77509697 0.03288326 12.41200803 3.97398227 0.03336379 11.02620583 1.57374206 0.03304305 9.64044065 3.97413167 0.03303811 2.71090571 1.57370548 0.03321766 15.18384786 8.77512069 0.03335624 13.79789272 6.37464956 0.03333822 12.41205187 8.77489544 0.03323102 5.48277004 6.37456891 0.03341870 8.25464859 1.57362406 0.03315316 6.86879820 3.97410728 0.03344136 5.48288114 1.57369885 0.03342538 4.09692759 3.97411900 0.03322666 12.41206416 7.17427465 2.30266275 11.02635476 4.77418019 2.30243992 9.64044400 7.17450355 2.30314328 13.79879462 4.77414840 2.30375832 11.02603755 9.57478428 2.30263428 4.09703911 2.37439768 2.30343642 8.25477977 9.57491803 2.30223975 12.41312618 2.37442792 2.30362032 8.25420115 4.77432718 2.30287890 6.86850992 7.17435828 2.30299453 5.48224029 4.77409214 2.30401747 15.18387712 7.17357181 2.30320516 9.64039662 2.37370598 2.30251110 13.79798227 9.57488308 2.30270895 6.86788280 2.37415101 2.30322521 16.56968398 9.57442211 2.30278913 5.47959350 3.17048220 4.57108957 4.10005727 5.56591434 4.57496254 2.71863540 3.17167586 4.57300151 12.41077285 5.56675573 4.55688584 6.87223955 0.76900358 4.55549685 11.02703225 7.96773315 4.55769437 4.09631978 0.76547252 4.55666417 13.79921124 7.96979008 4.55413894 9.63988992 5.56534709 4.55941515 8.25712813 3.16680778 4.55349165 6.86842232 5.57038770 4.56631015 11.02745700 3.16543112 4.55573537 8.25362034 7.96847074 4.55763481 1.32285743 0.76868634 4.55342686 5.48130598 7.96784654 4.55956767 9.64164549 0.76908337 4.55915629 6.89080903 3.95090210 6.84955951 5.48703441 1.54195175 6.85432904 4.08948585 3.95063710 6.89029883 8.25778086 1.55596241 6.87004959 5.48811797 6.37924188 6.86315575 15.17939924 8.76930523 6.85825577 13.78050663 6.37206550 6.85088836 12.41081873 8.76063514 6.86096548 2.70528232 1.54550903 6.85581304 12.39844753 3.95984420 6.85830951 11.02698973 1.55909443 6.86381233 9.64772036 3.95873013 6.87002257 9.64143524 8.75636514 6.86196634 8.26799571 6.36365254 6.87179332 6.87401879 8.76487115 6.85925575 11.02457416 6.36108797 6.86458483 7.93472631 3.33288211 9.37042505 7.77260963 5.26422542 9.14580546 5.47488564 4.60946179 9.42255350 4.55945713 5.78247508 9.38267209 7.39523321 4.73404394 9.79849693 4.56803697 4.82564164 9.11886922 8.84469564 3.93737564 11.13758823 6.30017339 5.29541736 11.50896579 7.48986423 4.28944997 11.41419828 -------------------------------------------------------------------------------------------------------- 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 4658 (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) : 0.4232763E+04 (-0.2538926E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14430.000496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003035 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530586 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404004.64865755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55696156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00398391 eigenvalues EBANDS = 2473.99434801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.76299209 eV energy without entropy = 4232.76697601 energy(sigma->0) = 4232.76432006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330905E+04 (-0.3926556E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14430.000496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003035 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530586 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404004.64865755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55696156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00247177 eigenvalues EBANDS = -1856.91661809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.14151833 eV energy without entropy = -98.14399010 energy(sigma->0) = -98.14234225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3248248E+03 (-0.3029484E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14430.000496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003035 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530586 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404004.64865755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55696156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01906661 eigenvalues EBANDS = -2181.75805278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.96635818 eV energy without entropy = -422.98542479 energy(sigma->0) = -422.97271371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8791627E+01 (-0.8671987E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14430.000496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003035 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530586 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404004.64865755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55696156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02132576 eigenvalues EBANDS = -2190.55193858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.75798483 eV energy without entropy = -431.77931059 energy(sigma->0) = -431.76509342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2974513E+00 (-0.2967530E+00) number of electron 674.0000012 magnetization 69.9229921 augmentation part 188.0304680 magnetization 52.9752572 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14430.000496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10156E+02 rms(broyden)= 0.10156E+02 rms(prec ) = 0.10243E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530586 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404004.64865755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55696156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02121160 eigenvalues EBANDS = -2190.84927574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.05543615 eV energy without entropy = -432.07664775 energy(sigma->0) = -432.06250669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9667 total energy-change (2. order) : 0.2216800E+02 (-0.1037550E+02) number of electron 674.0000014 magnetization 68.1686410 augmentation part 200.9954451 magnetization 53.6510063 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.687439 electrons x Angstroem Tr[quadrupol] -14413.558422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.083302 eV added-field ion interaction 24.480231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87624E+01 rms(broyden)= 0.87611E+01 rms(prec ) = 0.10151E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 0.6880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.04920012 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403060.88323004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.10740803 PAW double counting = 52162.45405068 -50455.22343231 entropy T*S EENTRO = -0.01159386 eigenvalues EBANDS = -3050.73693100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88743395 eV energy without entropy = -409.87584009 energy(sigma->0) = -409.88356933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) :-0.5439352E+03 (-0.5301857E+02) number of electron 674.0000012 magnetization 66.8906083 augmentation part 180.4796828 magnetization 51.8149960 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -8.106021 electrons x Angstroem Tr[quadrupol] -14423.857682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.922266 eV added-field ion interaction -335.263667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17211E+02 rms(broyden)= 0.17210E+02 rms(prec ) = 0.23392E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4296 0.7854 0.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1016.46633815 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403905.17859516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.36899307 PAW double counting = 54597.40194754 -52907.88950778 entropy T*S EENTRO = -0.01296071 eigenvalues EBANDS = -2364.33593073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.82262119 eV energy without entropy = -953.80966049 energy(sigma->0) = -953.81830096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10049 total energy-change (2. order) : 0.4495994E+03 (-0.8710925E+01) number of electron 674.0000012 magnetization 63.3686463 augmentation part 192.6027771 magnetization 50.5376210 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.579079 electrons x Angstroem Tr[quadrupol] -14434.537707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072947 eV added-field ion interaction -51.176362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10198E+02 rms(broyden)= 0.10198E+02 rms(prec ) = 0.11597E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5279 1.1879 0.2293 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.40296181 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403932.27164048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53768933 PAW double counting = 56264.83126232 -54595.30834703 entropy T*S EENTRO = -0.01222548 eigenvalues EBANDS = -2152.75997312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.22317824 eV energy without entropy = -504.21095276 energy(sigma->0) = -504.21910308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.1030386E+03 (-0.8500956E+01) number of electron 674.0000013 magnetization 60.0058790 augmentation part 194.1772103 magnetization 42.3838803 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -4.531565 electrons x Angstroem Tr[quadrupol] -14419.178848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.600751 eV added-field ion interaction -160.383924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11865E+02 rms(broyden)= 0.11865E+02 rms(prec ) = 0.16698E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 1.9279 0.4964 0.2941 0.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1192.66759606 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403398.72405997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.09697315 PAW double counting = 60326.87268564 -58694.25717512 entropy T*S EENTRO = -0.00923257 eigenvalues EBANDS = -2650.26568856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -607.26180696 eV energy without entropy = -607.25257439 energy(sigma->0) = -607.25872944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) : 0.2026148E+03 (-0.4779530E+01) number of electron 674.0000013 magnetization 58.3787046 augmentation part 197.1588343 magnetization 43.9442177 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -4.585354 electrons x Angstroem Tr[quadrupol] -14463.431106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.615097 eV added-field ion interaction -189.649483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56926E+01 rms(broyden)= 0.56925E+01 rms(prec ) = 0.81188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.7568 0.6307 0.6307 0.2532 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1163.38769109 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404232.53438363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.35577216 PAW double counting = 63751.00505204 -62134.01918331 entropy T*S EENTRO = 0.00283015 eigenvalues EBANDS = -1576.20184990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.64697697 eV energy without entropy = -404.64980712 energy(sigma->0) = -404.64792035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) : 0.4004691E+02 (-0.2352173E+01) number of electron 674.0000013 magnetization 57.3210478 augmentation part 199.7558051 magnetization 40.2549995 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -3.368073 electrons x Angstroem Tr[quadrupol] -14464.816847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.331865 eV added-field ion interaction -169.449986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30474E+01 rms(broyden)= 0.30470E+01 rms(prec ) = 0.33553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.7543 0.7156 0.7156 0.1073 0.2449 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1183.87042080 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -404181.60183211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.45493695 PAW double counting = 63339.82216326 -61715.25935210 entropy T*S EENTRO = 0.00573177 eigenvalues EBANDS = -1616.24922998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.60006700 eV energy without entropy = -364.60579877 energy(sigma->0) = -364.60197759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) : 0.3453307E+01 (-0.1129191E+01) number of electron 674.0000013 magnetization 56.2019898 augmentation part 201.2120812 magnetization 40.3267046 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.726707 electrons x Angstroem Tr[quadrupol] -14455.404319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.087224 eV added-field ion interaction -86.871782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21797E+01 rms(broyden)= 0.21791E+01 rms(prec ) = 0.23871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 1.9329 0.6648 0.6648 0.1073 0.2621 0.4121 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.69326473 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403935.82038640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.86929840 PAW double counting = 63138.70887349 -61516.49013526 entropy T*S EENTRO = -0.01060020 eigenvalues EBANDS = -1934.45416888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.14675971 eV energy without entropy = -361.13615951 energy(sigma->0) = -361.14322631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.1171787E+01 (-0.4194868E+00) number of electron 674.0000013 magnetization 55.3658732 augmentation part 201.1219589 magnetization 39.3474427 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.301419 electrons x Angstroem Tr[quadrupol] -14451.537252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049549 eV added-field ion interaction -69.358175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16900E+01 rms(broyden)= 0.16899E+01 rms(prec ) = 0.17642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6154 1.9569 0.6829 0.6829 0.4748 0.4748 0.1073 0.2929 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.24454715 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403875.46236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.99700862 PAW double counting = 63406.13293142 -61787.15650256 entropy T*S EENTRO = -0.00466124 eigenvalues EBANDS = -2007.42660119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.31854711 eV energy without entropy = -362.31388586 energy(sigma->0) = -362.31699336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.1357034E+01 (-0.1595420E+00) number of electron 674.0000013 magnetization 54.3974051 augmentation part 200.9429309 magnetization 38.4053075 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.111860 electrons x Angstroem Tr[quadrupol] -14449.469787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036166 eV added-field ion interaction -59.255774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15190E+01 rms(broyden)= 0.15190E+01 rms(prec ) = 0.15854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 1.9296 0.7678 0.7678 0.5656 0.5656 0.1073 0.3270 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.36033156 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403848.16061518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62880864 PAW double counting = 63353.98196332 -61735.07799132 entropy T*S EENTRO = -0.01049038 eigenvalues EBANDS = -2044.75468180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.67558073 eV energy without entropy = -363.66509035 energy(sigma->0) = -363.67208394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2934476E+01 (-0.1064015E+00) number of electron 674.0000013 magnetization 51.1585317 augmentation part 200.7899047 magnetization 35.0282532 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.859876 electrons x Angstroem Tr[quadrupol] -14447.003592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021631 eV added-field ion interaction -45.826495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13752E+01 rms(broyden)= 0.13752E+01 rms(prec ) = 0.14853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 1.9152 1.1147 1.1147 0.6845 0.6845 0.4938 0.1073 0.3303 0.2573 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.80414533 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403805.42605945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35850423 PAW double counting = 63098.62293515 -61478.46912751 entropy T*S EENTRO = -0.00517504 eigenvalues EBANDS = -2102.85237424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.61005711 eV energy without entropy = -366.60488207 energy(sigma->0) = -366.60833210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12206 total energy-change (2. order) :-0.9930779E+01 (-0.3515036E+00) number of electron 674.0000013 magnetization 47.8893416 augmentation part 200.5377333 magnetization 32.1980338 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.005886 electrons x Angstroem Tr[quadrupol] -14437.856061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.436589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11659E+01 rms(broyden)= 0.11658E+01 rms(prec ) = 0.12673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 2.0001 1.2285 1.2285 0.7145 0.7145 0.6825 0.1073 0.3402 0.2558 0.2854 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21568038 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403638.45743680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.59559459 PAW double counting = 62774.94889161 -61155.50943792 entropy T*S EENTRO = -0.00288463 eigenvalues EBANDS = -2316.68833790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.54083626 eV energy without entropy = -376.53795163 energy(sigma->0) = -376.53987471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11881 total energy-change (2. order) :-0.6119978E+01 (-0.2936958E+00) number of electron 674.0000013 magnetization 47.3538145 augmentation part 200.8989395 magnetization 32.5611538 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.677672 electrons x Angstroem Tr[quadrupol] -14429.854070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013435 eV added-field ion interaction 52.291295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14304E+01 rms(broyden)= 0.14294E+01 rms(prec ) = 0.14971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.8440 1.2998 1.2998 0.7248 0.7248 0.7459 0.1073 0.3282 0.3033 0.2510 0.2042 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.93013105 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403476.84412252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.63404606 PAW double counting = 62651.50469610 -61034.11052972 entropy T*S EENTRO = -0.00876325 eigenvalues EBANDS = -2531.12336689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66081474 eV energy without entropy = -382.65205149 energy(sigma->0) = -382.65789366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) : 0.4750965E+00 (-0.3187811E-01) number of electron 674.0000013 magnetization 43.8632278 augmentation part 200.6632203 magnetization 29.0683080 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.608550 electrons x Angstroem Tr[quadrupol] -14429.803655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010834 eV added-field ion interaction 48.773323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97530E+00 rms(broyden)= 0.97520E+00 rms(prec ) = 0.10171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 1.7945 1.5420 1.5420 0.8462 0.8462 0.6560 0.4569 0.1073 0.3428 0.3428 0.2548 0.2548 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.41476024 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403481.30211646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.73320324 PAW double counting = 62560.77074230 -60942.84019209 entropy T*S EENTRO = -0.01366234 eigenvalues EBANDS = -2523.30554754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.18571823 eV energy without entropy = -382.17205589 energy(sigma->0) = -382.18116411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12593 total energy-change (2. order) :-0.6547035E+01 (-0.2374302E+00) number of electron 674.0000013 magnetization 43.2150302 augmentation part 200.7766731 magnetization 29.5506749 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.999605 electrons x Angstroem Tr[quadrupol] -14423.180726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029232 eV added-field ion interaction 74.150264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15630E+01 rms(broyden)= 0.15627E+01 rms(prec ) = 0.17707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 1.7848 1.7848 1.3958 0.8869 0.8869 0.6676 0.4589 0.4589 0.1073 0.3591 0.2560 0.2560 0.2000 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.77330357 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403376.68942187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.53184266 PAW double counting = 62304.04758669 -60685.69467429 entropy T*S EENTRO = -0.01417181 eigenvalues EBANDS = -2657.04431278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.73275341 eV energy without entropy = -388.71858160 energy(sigma->0) = -388.72802947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) : 0.6342090E+00 (-0.2871112E-01) number of electron 674.0000013 magnetization 40.3665937 augmentation part 200.6990841 magnetization 26.8843348 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.945974 electrons x Angstroem Tr[quadrupol] -14423.312968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026179 eV added-field ion interaction 67.349516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14252E+01 rms(broyden)= 0.14252E+01 rms(prec ) = 0.16154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7525 2.1868 2.1868 1.0969 1.0969 1.0217 0.6530 0.6530 0.6455 0.1073 0.3281 0.3281 0.2651 0.2651 0.2513 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.97560818 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403392.22890966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00414572 PAW double counting = 62236.45480684 -60617.20129359 entropy T*S EENTRO = -0.01903466 eigenvalues EBANDS = -2635.44096167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.09854442 eV energy without entropy = -388.07950976 energy(sigma->0) = -388.09219953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14238 total energy-change (2. order) :-0.1197398E+03 (-0.2592164E+02) number of electron 674.0000013 magnetization 39.8182546 augmentation part 199.9982261 magnetization 28.1015694 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.853300 electrons x Angstroem Tr[quadrupol] -14423.965967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021301 eV added-field ion interaction 55.659693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13657E+01 rms(broyden)= 0.13650E+01 rms(prec ) = 0.14865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.2202 2.2202 1.1401 1.1401 0.9932 0.6811 0.6811 0.6629 0.1073 0.3341 0.3341 0.2607 0.2607 0.2463 0.2020 0.0718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.29066291 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403440.15909637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.15988620 PAW double counting = 62050.88808183 -60429.76761849 entropy T*S EENTRO = -0.00694226 eigenvalues EBANDS = -2695.60041640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.83834815 eV energy without entropy = -507.83140590 energy(sigma->0) = -507.83603407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12579 total energy-change (2. order) : 0.1160413E+03 (-0.4686304E+00) number of electron 674.0000013 magnetization 38.7254483 augmentation part 200.2719981 magnetization 26.6829932 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.853503 electrons x Angstroem Tr[quadrupol] -14424.202333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021311 eV added-field ion interaction 55.672882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78075E+00 rms(broyden)= 0.78020E+00 rms(prec ) = 0.86165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.1031 2.1031 1.1822 1.1822 1.1958 0.6736 0.6736 0.7101 0.1073 0.3529 0.3529 0.2572 0.2572 0.2519 0.2030 0.2162 0.0658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.30384193 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403444.55422230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.62114711 PAW double counting = 62022.54549901 -60400.94034726 entropy T*S EENTRO = -0.00901334 eigenvalues EBANDS = -2574.12108956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.79709000 eV energy without entropy = -391.78807666 energy(sigma->0) = -391.79408555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13935 total energy-change (2. order) :-0.4631231E+02 (-0.1077948E+02) number of electron 674.0000013 magnetization 38.6211114 augmentation part 199.8320914 magnetization 27.6078252 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.860578 electrons x Angstroem Tr[quadrupol] -14424.436638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021666 eV added-field ion interaction 56.134396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12775E+01 rms(broyden)= 0.12769E+01 rms(prec ) = 0.13528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6616 2.0817 2.0817 1.1813 1.1813 1.2292 0.6714 0.6714 0.7156 0.3526 0.3526 0.1073 0.2558 0.2558 0.2464 0.1997 0.1997 0.0829 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.76500122 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403451.82052320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.17368624 PAW double counting = 62013.62576718 -60391.97019115 entropy T*S EENTRO = -0.00521811 eigenvalues EBANDS = -2613.23501219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.10939558 eV energy without entropy = -438.10417747 energy(sigma->0) = -438.10765621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) : 0.4586967E+02 (-0.2606439E+00) number of electron 674.0000013 magnetization 38.6353518 augmentation part 200.2191021 magnetization 27.0171716 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.858019 electrons x Angstroem Tr[quadrupol] -14424.513337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021537 eV added-field ion interaction 55.967476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69236E+00 rms(broyden)= 0.69147E+00 rms(prec ) = 0.73241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 2.0990 2.0990 1.1816 1.1816 1.2062 0.6723 0.6723 0.7151 0.3534 0.3534 0.1073 0.2557 0.2557 0.2472 0.2034 0.2034 0.1009 0.0489 0.0440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.59820955 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403452.50712043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.81131612 PAW double counting = 62015.04701474 -60393.28495594 entropy T*S EENTRO = -0.00785975 eigenvalues EBANDS = -2566.25342307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.23972436 eV energy without entropy = -392.23186461 energy(sigma->0) = -392.23710444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11546 total energy-change (2. order) : 0.3334810E+00 (-0.3746743E-01) number of electron 674.0000013 magnetization 37.7401319 augmentation part 200.2264802 magnetization 26.0997268 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.858821 electrons x Angstroem Tr[quadrupol] -14424.501508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021578 eV added-field ion interaction 56.019784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69901E+00 rms(broyden)= 0.69898E+00 rms(prec ) = 0.73991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6437 2.3277 2.3277 1.2297 1.2297 0.8025 0.8025 0.6682 0.6682 0.3391 0.3391 0.3425 0.3425 0.1073 0.2566 0.2566 0.2399 0.2019 0.1727 0.1727 0.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.65047771 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403452.14841889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.98901492 PAW double counting = 62013.24199401 -60391.42164873 entropy T*S EENTRO = -0.00772453 eigenvalues EBANDS = -2566.56703223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.90624332 eV energy without entropy = -391.89851878 energy(sigma->0) = -391.90366847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12661 total energy-change (2. order) :-0.1171713E+01 (-0.2529652E-01) number of electron 674.0000013 magnetization 36.1163430 augmentation part 200.1928692 magnetization 24.7604102 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.880008 electrons x Angstroem Tr[quadrupol] -14424.375892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022655 eV added-field ion interaction 54.776196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67577E+00 rms(broyden)= 0.67575E+00 rms(prec ) = 0.69988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6785 2.8153 2.1192 1.2143 1.2143 0.8605 0.8605 0.7912 0.7912 0.5907 0.5907 0.3567 0.3567 0.1073 0.2627 0.2627 0.2564 0.2110 0.2023 0.1694 0.1694 0.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.40581140 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403453.69539842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.06130168 PAW double counting = 61990.47238928 -60368.47707117 entropy T*S EENTRO = -0.00942638 eigenvalues EBANDS = -2564.19265738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.07795658 eV energy without entropy = -393.06853020 energy(sigma->0) = -393.07481445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15694 total energy-change (2. order) :-0.1063522E+01 ( 0.4901981E+02) number of electron 674.0000013 magnetization 36.1256078 augmentation part 200.2308090 magnetization 25.2007075 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.887069 electrons x Angstroem Tr[quadrupol] -14424.279820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023020 eV added-field ion interaction 52.569046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14774E+01 rms(broyden)= 0.14766E+01 rms(prec ) = 0.14951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6486 2.8163 2.1158 1.2154 1.2154 0.8677 0.8677 0.7920 0.7920 0.5892 0.5892 0.3570 0.3570 0.1073 0.2630 0.2630 0.2566 0.2113 0.2023 0.1699 0.1699 0.0059 0.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.19829667 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403449.68517275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.64001938 PAW double counting = 62011.94742596 -60389.48679234 entropy T*S EENTRO = -0.01040912 eigenvalues EBANDS = -2566.10194069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.14147847 eV energy without entropy = -394.13106935 energy(sigma->0) = -394.13800877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14614 total energy-change (2. order) :-0.1031135E+00 (-0.1001586E+01) number of electron 674.0000013 magnetization 35.1887154 augmentation part 200.1520368 magnetization 24.3094961 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.886800 electrons x Angstroem Tr[quadrupol] -14424.257494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023006 eV added-field ion interaction 52.553081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85589E+00 rms(broyden)= 0.85514E+00 rms(prec ) = 0.88817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6409 2.9504 2.1025 1.1423 1.1423 1.0281 1.0281 0.7851 0.7851 0.5996 0.5996 0.3587 0.3587 0.1073 0.2613 0.2545 0.2545 0.1744 0.1744 0.2017 0.2017 0.1789 0.0461 0.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.18234591 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403449.75050036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.28079239 PAW double counting = 62012.21054186 -60389.50990985 entropy T*S EENTRO = -0.01075956 eigenvalues EBANDS = -2567.00419679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.24459199 eV energy without entropy = -394.23383242 energy(sigma->0) = -394.24100546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16064 total energy-change (2. order) : 0.4014533E+00 ( 0.1645034E+03) number of electron 674.0000013 magnetization 33.3772376 augmentation part 200.1734209 magnetization 22.8771067 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.894544 electrons x Angstroem Tr[quadrupol] -14424.079956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023410 eV added-field ion interaction 50.343068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75629E+00 rms(broyden)= 0.75605E+00 rms(prec ) = 0.78231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6478 3.1261 2.0285 1.3220 1.3220 1.0614 1.0614 0.7811 0.7811 0.6174 0.6174 0.3596 0.3596 0.1073 0.2037 0.2037 0.2623 0.2431 0.2431 0.2183 0.2030 0.1863 0.1863 0.0461 0.0064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.97192894 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403446.04439790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.49835009 PAW double counting = 62028.81664836 -60407.55238704 entropy T*S EENTRO = -0.01210572 eigenvalues EBANDS = -2565.87826987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.84313870 eV energy without entropy = -393.83103298 energy(sigma->0) = -393.83910346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14704 total energy-change (2. order) :-0.3267940E+01 (-0.1258254E+01) number of electron 674.0000013 magnetization 25.6932387 augmentation part 200.1236423 magnetization 15.8815218 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.840231 electrons x Angstroem Tr[quadrupol] -14424.392080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020654 eV added-field ion interaction 47.286436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71434E+00 rms(broyden)= 0.71417E+00 rms(prec ) = 0.75888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7488 4.8730 1.8996 1.7636 1.7636 1.1277 1.1277 0.7645 0.7645 0.6631 0.6631 0.3801 0.3801 0.3130 0.3130 0.3089 0.1073 0.2550 0.2550 0.1802 0.1802 0.2008 0.1923 0.1923 0.0064 0.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.91805373 Ewald energy TEWEN = 353521.40646111 -Hartree energ DENC = -403446.13373026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.80879853 PAW double counting = 62063.16321916 -60441.71187135 entropy T*S EENTRO = -0.01883257 eigenvalues EBANDS = -2564.49381047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.11107882 eV energy without entropy = -397.09224625 energy(sigma->0) = -397.10480129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error | | code was 1 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------