iterations/neb1_max2_image02_iter29_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.09.29 20:04:13
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 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 17 2.77 25 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 39 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 46 2.77 22 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 18 2.77 42 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 20 2.77 31 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 31 2.77 32 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 30 2.77 27 2.77 29 2.77 21 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 42 2.77 34 2.78
35 2.78 27 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 34 2.77 46 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 45 2.77 41 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 33 2.77 22 2.77 46 2.77 37 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 33 2.77 25 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 42 2.78 62 2.78
34 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 60 2.77
18 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
34 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.78 51 2.79 60 2.79
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 49 2.78 55 2.79 51 2.79 43 2.79
62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 52 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 44 2.77 52 2.78 42 2.79 49 2.79
41 2.80 62 2.81
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.12 61 2.74 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.82
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.418 0.322- 69 1.01 66 1.58
66 0.456 0.566 0.299- 69 1.02 65 1.58 62 2.12 49 2.73 60 2.77
67 0.248 0.508 0.329- 70 0.99 68 1.54
68 0.103 0.640 0.328- 70 0.98 67 1.54
69 0.436 0.498 0.316- 65 1.01 66 1.02
70 0.151 0.542 0.319- 68 0.98 67 0.99
71 0.598 0.353 0.382-
72 0.344 0.482 0.394-
73 0.483 0.435 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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660902030 0.663032510 0.000630340
0.411099830 0.913009590 0.000527280
0.411009660 0.663094860 0.000533210
0.160823150 0.913084640 0.000788860
0.910949100 0.412885070 0.000662690
0.911216990 0.162688810 0.001011160
0.661131670 0.412848100 0.000666880
0.161058410 0.163097260 0.000779870
0.910929150 0.913004780 0.000964700
0.910642230 0.663165570 0.000525060
0.660911020 0.912900460 0.000759450
0.160858410 0.663066340 0.000463140
0.661104360 0.162676280 0.000872540
0.411162820 0.412785930 0.000576690
0.411105460 0.162793660 0.000897530
0.161015680 0.412850000 0.000540160
0.744511760 0.745845090 0.079745220
0.744849980 0.495594680 0.079609490
0.494590070 0.746164430 0.079544140
0.994602910 0.495849430 0.079448020
0.494681230 0.995823400 0.079928500
0.244926770 0.246242130 0.079941580
0.244613830 0.996406400 0.079592110
0.995062250 0.245848830 0.079943470
0.494653720 0.495811680 0.079382610
0.244442240 0.745905620 0.079465370
0.244609210 0.495776770 0.079327620
0.994572690 0.745688380 0.079630040
0.744853340 0.245526680 0.079828210
0.744493210 0.995795180 0.080017280
0.494644850 0.245878350 0.079854350
0.994856720 0.995439280 0.080211230
0.328583270 0.328720690 0.157562920
0.077847040 0.578569280 0.156718910
0.078258780 0.328607140 0.157591810
0.828036870 0.578290670 0.157206820
0.578108800 0.078881720 0.157842220
0.577986810 0.829006490 0.157581660
0.327919240 0.079206070 0.157698270
0.827791770 0.829377590 0.157468690
0.578811080 0.578584860 0.156863170
0.578831520 0.328387240 0.157143670
0.328318960 0.578770080 0.156500450
0.829123180 0.327766430 0.157377280
0.327102990 0.830800500 0.156741710
0.078027320 0.078950590 0.157785230
0.078157830 0.828752600 0.157619080
0.828291750 0.078664710 0.157897090
0.411728510 0.411067330 0.235306430
0.411715800 0.160952420 0.237019830
0.160097410 0.411428180 0.235765400
0.661884020 0.161472430 0.236947660
0.160941310 0.662663230 0.235020320
0.911053090 0.912001080 0.237127220
0.909501400 0.662706030 0.235544900
0.661141430 0.912160180 0.236992920
0.161335960 0.161292660 0.236977970
0.910980890 0.411710220 0.236659920
0.911530990 0.161516290 0.237107000
0.663567460 0.411256930 0.235592760
0.411339310 0.912425240 0.236737890
0.411531420 0.665699080 0.233830210
0.161492180 0.912344170 0.236838550
0.661452960 0.662085590 0.236599520
0.532905610 0.417782490 0.321911330
0.456220120 0.566309160 0.298823720
0.248338130 0.507948540 0.328562230
0.103316230 0.640454540 0.327917980
0.435820890 0.497769200 0.315859750
0.150681960 0.541695570 0.319409710
0.598039130 0.352777130 0.382000900
0.344287350 0.481594110 0.393806500
0.483178630 0.435290790 0.413152980
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 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66090203 0.66303251 0.00063034
0.41109983 0.91300959 0.00052728
0.41100966 0.66309486 0.00053321
0.16082315 0.91308464 0.00078886
0.91094910 0.41288507 0.00066269
0.91121699 0.16268881 0.00101116
0.66113167 0.41284810 0.00066688
0.16105841 0.16309726 0.00077987
0.91092915 0.91300478 0.00096470
0.91064223 0.66316557 0.00052506
0.66091102 0.91290046 0.00075945
0.16085841 0.66306634 0.00046314
0.66110436 0.16267628 0.00087254
0.41116282 0.41278593 0.00057669
0.41110546 0.16279366 0.00089753
0.16101568 0.41285000 0.00054016
0.74451176 0.74584509 0.07974522
0.74484998 0.49559468 0.07960949
0.49459007 0.74616443 0.07954414
0.99460291 0.49584943 0.07944802
0.49468123 0.99582340 0.07992850
0.24492677 0.24624213 0.07994158
0.24461383 0.99640640 0.07959211
0.99506225 0.24584883 0.07994347
0.49465372 0.49581168 0.07938261
0.24444224 0.74590562 0.07946537
0.24460921 0.49577677 0.07932762
0.99457269 0.74568838 0.07963004
0.74485334 0.24552668 0.07982821
0.74449321 0.99579518 0.08001728
0.49464485 0.24587835 0.07985435
0.99485672 0.99543928 0.08021123
0.32858327 0.32872069 0.15756292
0.07784704 0.57856928 0.15671891
0.07825878 0.32860714 0.15759181
0.82803687 0.57829067 0.15720682
0.57810880 0.07888172 0.15784222
0.57798681 0.82900649 0.15758166
0.32791924 0.07920607 0.15769827
0.82779177 0.82937759 0.15746869
0.57881108 0.57858486 0.15686317
0.57883152 0.32838724 0.15714367
0.32831896 0.57877008 0.15650045
0.82912318 0.32776643 0.15737728
0.32710299 0.83080050 0.15674171
0.07802732 0.07895059 0.15778523
0.07815783 0.82875260 0.15761908
0.82829175 0.07866471 0.15789709
0.41172851 0.41106733 0.23530643
0.41171580 0.16095242 0.23701983
0.16009741 0.41142818 0.23576540
0.66188402 0.16147243 0.23694766
0.16094131 0.66266323 0.23502032
0.91105309 0.91200108 0.23712722
0.90950140 0.66270603 0.23554490
0.66114143 0.91216018 0.23699292
0.16133596 0.16129266 0.23697797
0.91098089 0.41171022 0.23665992
0.91153099 0.16151629 0.23710700
0.66356746 0.41125693 0.23559276
0.41133931 0.91242524 0.23673789
0.41153142 0.66569908 0.23383021
0.16149218 0.91234417 0.23683855
0.66145296 0.66208559 0.23659952
0.53290561 0.41778249 0.32191133
0.45622012 0.56630916 0.29882372
0.24833813 0.50794854 0.32856223
0.10331623 0.64045454 0.32791798
0.43582089 0.49776920 0.31585975
0.15068196 0.54169557 0.31940971
0.59803913 0.35277713 0.38200090
0.34428735 0.48159411 0.39380650
0.48317863 0.43529079 0.41315298
position of ions in cartesian coordinates (Angst):
11.00284118 6.36613081 0.01831290
9.61904465 8.76629485 0.01531876
8.23265532 6.36672946 0.01549104
6.84466839 8.76701544 0.02291829
12.38840818 3.96433105 0.01925274
11.00442798 1.56206254 0.02937664
9.61850260 3.96397608 0.01937447
2.68975972 1.56598429 0.02265710
15.16057522 8.76624867 0.02802686
13.77242319 6.36740839 0.01525426
12.38807115 8.76524703 0.02206385
5.45909556 6.36645563 0.01345533
8.23138503 1.56194223 0.02534939
6.84677854 3.96337915 0.01675424
5.46032314 1.56306926 0.02607541
4.07377761 3.96399432 0.01569295
12.38888115 7.16125881 2.31679097
11.00538052 4.75847038 2.31284769
9.61979484 7.16432496 2.31094911
13.77577824 4.76091637 2.30815660
11.00477735 9.56143466 2.32211570
4.08050913 2.36430278 2.32249570
8.23553715 9.56703236 2.31234276
12.39500526 2.36052650 2.32255061
8.23268276 4.76055391 2.30625628
6.84499639 7.16183999 2.30866065
5.46027099 4.76021872 2.30465868
15.16041274 7.15975415 2.31344472
9.61917851 2.35743337 2.31920203
13.77426113 9.56116371 2.32469497
6.84709169 2.36080994 2.31996146
16.54804318 9.55774652 2.33032969
5.46521602 3.15622368 4.57758284
4.07035171 5.55515402 4.55306231
2.68926420 3.15513343 4.57842216
12.38608620 5.55247894 4.56723728
6.84671074 0.75738571 4.58569718
11.00363683 7.95973602 4.57812728
4.07468235 0.76049997 4.58151508
13.77525639 7.96329915 4.57484523
9.62457584 5.55530362 4.55725341
8.23784465 3.15302205 4.56540262
6.84842174 5.55708201 4.54671552
11.00936160 3.14706132 4.57218955
8.23205824 7.97696128 4.55372471
1.30273961 0.75804697 4.58404148
5.46067594 7.95729829 4.57921442
9.61926088 0.75530208 4.58729128
6.84352332 3.94687795 6.83621931
5.45688310 1.54539053 6.88599771
4.05571506 3.95034266 6.84955349
8.23335556 1.55038342 6.88390100
5.45778004 6.36258515 6.82790712
15.15638537 8.75661160 6.88911765
13.75722748 6.36299610 6.84314744
12.38652198 8.75813921 6.88521591
2.68283318 1.54865735 6.88478158
12.38224791 3.95305068 6.87554146
11.00140946 1.55080454 6.88853021
9.63668738 3.94869840 6.84453789
9.61846042 8.76068419 6.87780667
8.25287638 6.39173397 6.79333156
6.84798110 8.75990579 6.88073109
11.00370008 6.35703892 6.87378669
8.22422675 4.01135380 9.35230053
8.19737252 5.43743804 8.68154978
5.56908674 4.87708642 9.54552521
4.69578385 6.14934760 9.52680820
7.59126052 4.77934911 9.17648753
4.67345758 5.20110975 9.27962243
8.58600160 3.38720247 11.09804746
6.48677161 4.62404340 11.44102862
7.76996511 4.17946038 12.00309052
--------------------------------------------------------------------------------------------------------
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 4618 (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 : 8992
total energy-change (2. order) : 0.4222917E+04 (-0.2538172E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432601
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403499.05400274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57669492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00156685
eigenvalues EBANDS = 2469.62953267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.91693857 eV
energy without entropy = 4222.91537172 energy(sigma->0) = 4222.91641629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4326942E+04 (-0.3922962E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432601
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403499.05400274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57669492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00261432
eigenvalues EBANDS = -1857.31306279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.02460943 eV
energy without entropy = -104.02722375 energy(sigma->0) = -104.02548087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3233360E+03 (-0.3020052E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432601
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403499.05400274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57669492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00940192
eigenvalues EBANDS = -2180.65582877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.36058781 eV
energy without entropy = -427.36998973 energy(sigma->0) = -427.36372178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8476532E+01 (-0.8378715E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432601
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403499.05400274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57669492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01104160
eigenvalues EBANDS = -2189.13400054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83711989 eV
energy without entropy = -435.84816150 energy(sigma->0) = -435.84080043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2907024E+00 (-0.2899009E+00)
number of electron 674.0000008 magnetization 69.8736054
augmentation part 188.3293779 magnetization 53.6047194
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99160E+01 rms(broyden)= 0.99156E+01
rms(prec ) = 0.99927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432601
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403499.05400274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57669492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01113615
eigenvalues EBANDS = -2189.42479745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.12782226 eV
energy without entropy = -436.13895840 energy(sigma->0) = -436.13153430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4696245E+02 (-0.1119125E+02)
number of electron 674.0000009 magnetization 67.2408015
augmentation part 199.3204631 magnetization 50.5101570
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.803010 electrons x Angstroem
Tr[quadrupol] -14404.884567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018865 eV
added-field ion interaction 11.562384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73617E+01 rms(broyden)= 0.73609E+01
rms(prec ) = 0.79133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8833
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19581153
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402670.49093360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97870150
PAW double counting = 52041.04356080 -50333.01392224
entropy T*S EENTRO = 0.01092612
eigenvalues EBANDS = -2897.14641213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.16537088 eV
energy without entropy = -389.17629700 energy(sigma->0) = -389.16901292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.4187905E+03 (-0.4398596E+02)
number of electron 674.0000007 magnetization 65.7406294
augmentation part 181.2118007 magnetization 46.7774203
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.507254 electrons x Angstroem
Tr[quadrupol] -14410.359845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.238808 eV
added-field ion interaction -346.095296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14976E+02 rms(broyden)= 0.14975E+02
rms(prec ) = 0.20309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
1.0379 0.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1006.31818803
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403451.47313704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20849401
PAW double counting = 55814.19688519 -54137.86674020
entropy T*S EENTRO = -0.00233604
eigenvalues EBANDS = -2136.59415530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.95590420 eV
energy without entropy = -807.95356815 energy(sigma->0) = -807.95512551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.3115620E+03 (-0.1162338E+02)
number of electron 674.0000009 magnetization 62.8403401
augmentation part 195.8477845 magnetization 50.7351495
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.386485 electrons x Angstroem
Tr[quadrupol] -14418.413373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166620 eV
added-field ion interaction 105.566564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91124E+01 rms(broyden)= 0.91121E+01
rms(prec ) = 0.10232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.3809 0.3243 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.05223691
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403180.24590158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08655896
PAW double counting = 57721.84751497 -56069.84230595
entropy T*S EENTRO = -0.00748821
eigenvalues EBANDS = -2524.54136839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.39385616 eV
energy without entropy = -496.38636795 energy(sigma->0) = -496.39136009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.7649672E+02 (-0.6564122E+01)
number of electron 674.0000009 magnetization 60.2246669
augmentation part 200.5822459 magnetization 49.7664127
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.257831 electrons x Angstroem
Tr[quadrupol] -14395.783549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001945 eV
added-field ion interaction -8.328088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58033E+01 rms(broyden)= 0.58031E+01
rms(prec ) = 0.77389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.6892 0.6672 0.3686 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32225960
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402546.63913107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61946730
PAW double counting = 60564.31901977 -58943.17378423
entropy T*S EENTRO = -0.01813972
eigenvalues EBANDS = -2941.58372694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.89713814 eV
energy without entropy = -419.87899842 energy(sigma->0) = -419.89109157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) : 0.2122570E+02 (-0.4114345E+01)
number of electron 674.0000009 magnetization 58.3705345
augmentation part 199.6178627 magnetization 44.4620378
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.837501 electrons x Angstroem
Tr[quadrupol] -14428.364371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.235549 eV
added-field ion interaction -91.653046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44344E+01 rms(broyden)= 0.44339E+01
rms(prec ) = 0.65402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.7901 0.6227 0.6227 0.3397 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.76369796
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403339.28090217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04883478
PAW double counting = 61101.95133871 -59473.77650802
entropy T*S EENTRO = -0.00709288
eigenvalues EBANDS = -2053.62770724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.67144171 eV
energy without entropy = -398.66434883 energy(sigma->0) = -398.66907741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) : 0.1102566E+02 (-0.2559529E+01)
number of electron 674.0000009 magnetization 56.7342969
augmentation part 199.2267716 magnetization 40.1065795
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.307223 electrons x Angstroem
Tr[quadrupol] -14442.900326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049993 eV
added-field ion interaction -57.825234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44798E+01 rms(broyden)= 0.44796E+01
rms(prec ) = 0.55845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
2.0728 0.6711 0.4588 0.4588 0.1241 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.77706546
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403619.17019023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.49247851
PAW double counting = 61511.41939608 -59884.22346908
entropy T*S EENTRO = -0.01938819
eigenvalues EBANDS = -1799.17857084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.64578114 eV
energy without entropy = -387.62639295 energy(sigma->0) = -387.63931841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.1378367E+02 (-0.8130971E+00)
number of electron 674.0000009 magnetization 55.6277183
augmentation part 200.3181195 magnetization 39.0534636
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.536876 electrons x Angstroem
Tr[quadrupol] -14435.360418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008433 eV
added-field ion interaction -23.748812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30680E+01 rms(broyden)= 0.30672E+01
rms(prec ) = 0.39292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.0748 0.5565 0.5565 0.4473 0.4473 0.1235 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.89504788
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403423.01837232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13811923
PAW double counting = 62162.05752842 -60543.55040008
entropy T*S EENTRO = -0.00227270
eigenvalues EBANDS = -2005.63866005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.86211247 eV
energy without entropy = -373.85983977 energy(sigma->0) = -373.86135490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.3056068E+00 (-0.3621264E+00)
number of electron 674.0000009 magnetization 54.9358939
augmentation part 200.8415921 magnetization 39.1115105
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.098101 electrons x Angstroem
Tr[quadrupol] -14428.010050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -2.876011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23056E+01 rms(broyden)= 0.23055E+01
rms(prec ) = 0.29398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0767 0.5078 0.5078 0.5090 0.5090 0.1236 0.3921 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77600046
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403254.89590000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29609442
PAW double counting = 62116.19406204 -60498.58101361
entropy T*S EENTRO = -0.00499367
eigenvalues EBANDS = -2190.59765247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.55650568 eV
energy without entropy = -373.55151201 energy(sigma->0) = -373.55484113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.1121199E+01 (-0.1407367E+00)
number of electron 674.0000009 magnetization 53.4538420
augmentation part 200.9493300 magnetization 37.6859916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.008073 electrons x Angstroem
Tr[quadrupol] -14424.534956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.308935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15581E+01 rms(broyden)= 0.15580E+01
rms(prec ) = 0.18674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.0819 0.7058 0.7058 0.5421 0.5421 0.4563 0.1236 0.2526 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96122581
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403178.33641487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92112129
PAW double counting = 62105.41417547 -60487.85405597
entropy T*S EENTRO = -0.01699397
eigenvalues EBANDS = -2267.78126204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.43530712 eV
energy without entropy = -372.41831315 energy(sigma->0) = -372.42964247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.3788026E+01 (-0.1436102E+00)
number of electron 674.0000009 magnetization 51.7406448
augmentation part 201.0873558 magnetization 36.1265210
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.226829 electrons x Angstroem
Tr[quadrupol] -14418.329516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 6.649951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11597E+01 rms(broyden)= 0.11596E+01
rms(prec ) = 0.12001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
2.0790 0.9164 0.9164 0.5596 0.5596 0.1236 0.3778 0.3206 0.2567 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.30073868
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403056.12681988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26554053
PAW double counting = 62112.31202638 -60494.71755349
entropy T*S EENTRO = -0.01216969
eigenvalues EBANDS = -2396.50199280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.22333312 eV
energy without entropy = -376.21116344 energy(sigma->0) = -376.21927656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.4949113E+01 (-0.1142044E+00)
number of electron 674.0000009 magnetization 48.6484372
augmentation part 201.1186814 magnetization 33.2896573
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.400162 electrons x Angstroem
Tr[quadrupol] -14415.200904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004685 eV
added-field ion interaction 21.283054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11321E+01 rms(broyden)= 0.11321E+01
rms(prec ) = 0.12817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.0206 1.1846 1.1846 0.6294 0.6294 0.4128 0.4128 0.1236 0.3261 0.2647
0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.93066201
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402991.79002244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.02652273
PAW double counting = 62103.13957739 -60484.77748499
entropy T*S EENTRO = -0.00633173
eigenvalues EBANDS = -2477.95226663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.17244651 eV
energy without entropy = -381.16611478 energy(sigma->0) = -381.17033593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.6761520E+01 (-0.2396794E+00)
number of electron 674.0000009 magnetization 46.0480556
augmentation part 200.7798640 magnetization 31.5536447
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.568201 electrons x Angstroem
Tr[quadrupol] -14414.278684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009445 eV
added-field ion interaction 38.696927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.11420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
1.7844 1.7844 0.9708 0.6601 0.6601 0.7145 0.3833 0.3833 0.1236 0.2709
0.2368 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.33977449
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402982.51502324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.19542645
PAW double counting = 62050.19270417 -60429.43298681
entropy T*S EENTRO = -0.00223403
eigenvalues EBANDS = -2509.96852486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.93396669 eV
energy without entropy = -387.93173266 energy(sigma->0) = -387.93322201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.3588263E+01 (-0.1237881E+00)
number of electron 674.0000009 magnetization 44.4455666
augmentation part 200.5928979 magnetization 30.4151838
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.683398 electrons x Angstroem
Tr[quadrupol] -14413.729167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013663 eV
added-field ion interaction 46.542284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72542E+00 rms(broyden)= 0.72540E+00
rms(prec ) = 0.77450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
1.9430 1.9430 0.8408 0.8408 0.6649 0.6649 0.4175 0.4175 0.1236 0.3328
0.2484 0.2484 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.18091364
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402981.91275571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94078490
PAW double counting = 62020.15817240 -60398.11502586
entropy T*S EENTRO = -0.00810623
eigenvalues EBANDS = -2521.02311002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.52222974 eV
energy without entropy = -391.51412351 energy(sigma->0) = -391.51952766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.2535148E+01 (-0.3843854E-01)
number of electron 674.0000009 magnetization 42.3086892
augmentation part 200.5627385 magnetization 28.7765787
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.685466 electrons x Angstroem
Tr[quadrupol] -14413.242036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013746 eV
added-field ion interaction 46.683153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71910E+00 rms(broyden)= 0.71909E+00
rms(prec ) = 0.80980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.0751 2.0751 0.7553 0.7553 0.7014 0.7014 0.5193 0.5193 0.4603 0.1236
0.3042 0.2642 0.2295 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.32169899
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402976.57930936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.04314469
PAW double counting = 62018.70886833 -60396.63459923
entropy T*S EENTRO = -0.01164989
eigenvalues EBANDS = -2527.16242831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.05737764 eV
energy without entropy = -394.04572775 energy(sigma->0) = -394.05349434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.2804994E+01 (-0.5643471E-01)
number of electron 674.0000009 magnetization 38.9251204
augmentation part 200.5244396 magnetization 26.1555571
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.643072 electrons x Angstroem
Tr[quadrupol] -14413.275274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012098 eV
added-field ion interaction 43.795936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75059E+00 rms(broyden)= 0.75058E+00
rms(prec ) = 0.87620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.2762 2.2762 1.0478 1.0478 0.6375 0.6375 0.7272 0.4211 0.4211 0.1236
0.3588 0.2694 0.1891 0.2473 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.43613034
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -402982.92084155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.99110472
PAW double counting = 62000.45196472 -60378.25686525
entropy T*S EENTRO = -0.01269791
eigenvalues EBANDS = -2518.80806350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86237128 eV
energy without entropy = -396.84967337 energy(sigma->0) = -396.85813864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.3322066E+01 (-0.1102678E+00)
number of electron 674.0000009 magnetization 34.1568264
augmentation part 200.4520224 magnetization 22.5680448
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.558085 electrons x Angstroem
Tr[quadrupol] -14414.053685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009112 eV
added-field ion interaction 34.677688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67093E+00 rms(broyden)= 0.67092E+00
rms(prec ) = 0.77833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
2.5869 2.5869 1.2222 1.2222 0.6375 0.6375 0.6940 0.5817 0.4113 0.4113
0.1236 0.3143 0.2571 0.2397 0.1893 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.32086909
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403009.29120038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.54935964
PAW double counting = 61945.42516012 -60322.73233497
entropy T*S EENTRO = -0.01889337
eigenvalues EBANDS = -2484.69429485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18443757 eV
energy without entropy = -400.16554420 energy(sigma->0) = -400.17813978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.3792524E+01 (-0.1702955E+00)
number of electron 674.0000009 magnetization 27.9697851
augmentation part 200.2780329 magnetization 17.9940119
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.373865 electrons x Angstroem
Tr[quadrupol] -14415.859062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004089 eV
added-field ion interaction 16.537989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51543E+00 rms(broyden)= 0.51542E+00
rms(prec ) = 0.57635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
4.4827 2.2516 1.3652 1.3652 0.6476 0.6476 0.7597 0.7597 0.4246 0.4246
0.3949 0.1236 0.3004 0.2606 0.2348 0.1897 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.18619216
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.18647523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.68990244
PAW double counting = 61857.86415868 -60234.39841169
entropy T*S EENTRO = -0.01505747
eigenvalues EBANDS = -2417.37416793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97696188 eV
energy without entropy = -403.96190441 energy(sigma->0) = -403.97194273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13121
total energy-change (2. order) :-0.4479638E+01 (-0.2220025E+00)
number of electron 674.0000009 magnetization 25.2659314
augmentation part 200.0439775 magnetization 17.7295156
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.023849 electrons x Angstroem
Tr[quadrupol] -14419.087704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.983787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62232E+00 rms(broyden)= 0.62230E+00
rms(prec ) = 0.72247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
5.1002 2.3112 1.4127 1.4127 0.6530 0.6530 0.7417 0.7417 0.4218 0.4218
0.4482 0.1236 0.2977 0.2686 0.2351 0.2351 0.1892 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63606331
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403129.12417005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21497215
PAW double counting = 61759.62034150 -60135.78528031
entropy T*S EENTRO = -0.02524111
eigenvalues EBANDS = -2334.25018229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45659967 eV
energy without entropy = -408.43135855 energy(sigma->0) = -408.44818596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1320767E+01 (-0.4513351E-01)
number of electron 674.0000009 magnetization 24.5204166
augmentation part 199.7740650 magnetization 17.7742220
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.184796 electrons x Angstroem
Tr[quadrupol] -14421.090923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction -7.071751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66463E+00 rms(broyden)= 0.66432E+00
rms(prec ) = 0.78918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
5.1127 2.3208 1.4138 1.4138 0.6533 0.6533 0.7370 0.7370 0.4216 0.4216
0.4503 0.1236 0.2961 0.2695 0.2338 0.2338 0.1891 0.2003 0.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57954276
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403166.89584106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17873515
PAW double counting = 61695.40815988 -60071.33592698
entropy T*S EENTRO = -0.03164273
eigenvalues EBANDS = -2288.93729121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77736706 eV
energy without entropy = -409.74572433 energy(sigma->0) = -409.76681948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1688373E+00 (-0.8026844E-02)
number of electron 674.0000009 magnetization 24.6312575
augmentation part 199.6468581 magnetization 17.8316574
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.176544 electrons x Angstroem
Tr[quadrupol] -14421.027802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction -14.130342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71012E+00 rms(broyden)= 0.70984E+00
rms(prec ) = 0.83042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
5.0989 2.3165 1.4112 1.4112 0.6529 0.6529 0.7392 0.7392 0.4218 0.4218
0.4473 0.1236 0.2974 0.2683 0.2342 0.2342 0.1892 0.1999 0.0797 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.52103855
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403169.83037866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10751114
PAW double counting = 61663.37212087 -60039.16927497
entropy T*S EENTRO = -0.03091092
eigenvalues EBANDS = -2279.17320754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94620438 eV
energy without entropy = -409.91529346 energy(sigma->0) = -409.93590074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) : 0.1367924E+00 (-0.1455738E-02)
number of electron 674.0000009 magnetization 20.9640660
augmentation part 199.9141072 magnetization 14.7492000
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.128519 electrons x Angstroem
Tr[quadrupol] -14420.721823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -12.970662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56450E+00 rms(broyden)= 0.56391E+00
rms(prec ) = 0.65322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
5.5189 2.3052 1.4505 1.4505 0.7314 0.7314 0.6442 0.6442 0.5960 0.5960
0.4167 0.4167 0.3796 0.1236 0.3037 0.2595 0.2355 0.1890 0.2001 0.1966
0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68114708
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403163.96837605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20957261
PAW double counting = 61664.74731213 -60040.56442389
entropy T*S EENTRO = -0.02748747
eigenvalues EBANDS = -2286.14405351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80941194 eV
energy without entropy = -409.78192447 energy(sigma->0) = -409.80024945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14644
total energy-change (2. order) :-0.2200259E+01 (-0.5671540E-01)
number of electron 674.0000009 magnetization 19.5890438
augmentation part 199.5887572 magnetization 14.4223772
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.370023 electrons x Angstroem
Tr[quadrupol] -14422.411652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction -22.992110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88167E+00 rms(broyden)= 0.88105E+00
rms(prec ) = 0.10862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
5.6003 2.3177 1.4650 1.4650 0.6842 0.6842 0.7292 0.7292 0.6431 0.6431
0.4183 0.4183 0.3887 0.1236 0.3016 0.2606 0.2350 0.1892 0.2060 0.1984
0.0849 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65617741
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403183.72740906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63977231
PAW double counting = 61595.73656265 -59971.68314785
entropy T*S EENTRO = -0.01153576
eigenvalues EBANDS = -2256.87698789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00967104 eV
energy without entropy = -411.99813529 energy(sigma->0) = -412.00582579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) : 0.3911461E+00 (-0.7788208E-02)
number of electron 674.0000009 magnetization 18.1339384
augmentation part 199.5927817 magnetization 13.5139751
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.423782 electrons x Angstroem
Tr[quadrupol] -14423.296129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005254 eV
added-field ion interaction -14.952834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85667E+00 rms(broyden)= 0.85664E+00
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
5.9488 2.3250 1.5038 1.5038 1.0204 1.0204 0.7404 0.7404 0.6499 0.6499
0.4317 0.4317 0.1236 0.3755 0.3302 0.3302 0.3149 0.2572 0.2360 0.1983
0.1898 0.1813 0.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69420445
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403182.85724680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09262012
PAW double counting = 61570.16758819 -59946.08770111
entropy T*S EENTRO = -0.00908243
eigenvalues EBANDS = -2265.87580447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61852490 eV
energy without entropy = -411.60944247 energy(sigma->0) = -411.61549743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12021
total energy-change (2. order) :-0.1344227E+00 (-0.6551524E-02)
number of electron 674.0000009 magnetization 17.4549387
augmentation part 199.7684576 magnetization 13.9212259
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.354335 electrons x Angstroem
Tr[quadrupol] -14423.139983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003673 eV
added-field ion interaction -25.188962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63668E+00 rms(broyden)= 0.63637E+00
rms(prec ) = 0.74251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
5.9686 2.3085 1.5089 1.5089 1.1205 1.1205 0.7508 0.7508 0.6500 0.6500
0.4408 0.4408 0.3573 0.3573 0.3389 0.3247 0.1236 0.2572 0.2360 0.1983
0.1899 0.1835 0.0749 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.45965769
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403181.92875062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78168068
PAW double counting = 61553.04147719 -59928.88332277
entropy T*S EENTRO = -0.01686899
eigenvalues EBANDS = -2256.46371792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75294757 eV
energy without entropy = -411.73607859 energy(sigma->0) = -411.74732458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.8571455E+00 (-0.1540073E-02)
number of electron 674.0000009 magnetization 17.0765509
augmentation part 199.9625596 magnetization 14.2717344
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.300821 electrons x Angstroem
Tr[quadrupol] -14422.912555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002647 eV
added-field ion interaction -26.770013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57834E+00 rms(broyden)= 0.57773E+00
rms(prec ) = 0.63427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
5.9669 2.3103 1.5089 1.5089 1.1084 1.1084 0.7503 0.7503 0.6500 0.6500
0.4409 0.4409 0.3583 0.3583 0.3306 0.3306 0.1236 0.2571 0.2360 0.1983
0.1899 0.1837 0.0671 0.1111 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.87963219
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403178.28657297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90991500
PAW double counting = 61554.34492300 -59930.21640994
entropy T*S EENTRO = -0.00623543
eigenvalues EBANDS = -2258.49224210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61009310 eV
energy without entropy = -412.60385767 energy(sigma->0) = -412.60801463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.4209195E+00 (-0.6955982E-03)
number of electron 674.0000009 magnetization 11.6022473
augmentation part 199.9630355 magnetization 8.9397421
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.281818 electrons x Angstroem
Tr[quadrupol] -14422.894515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002324 eV
added-field ion interaction -27.601438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56794E+00 rms(broyden)= 0.56792E+00
rms(prec ) = 0.62026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
7.3949 2.2595 1.9934 1.9934 1.4901 1.4901 0.8577 0.8577 0.6454 0.6454
0.6469 0.6469 0.4745 0.4150 0.4150 0.1236 0.3211 0.2863 0.2863 0.2513
0.2366 0.1984 0.1896 0.1793 0.1576 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.04853081
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403176.63617357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49444498
PAW double counting = 61555.51146602 -59931.41134640
entropy T*S EENTRO = -0.00502586
eigenvalues EBANDS = -2259.28980578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03101264 eV
energy without entropy = -413.02598678 energy(sigma->0) = -413.02933735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15814
total energy-change (2. order) :-0.1017866E+01 (-0.2338990E-01)
number of electron 674.0000009 magnetization 6.2969657
augmentation part 200.0071148 magnetization 4.6177891
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.510675 electrons x Angstroem
Tr[quadrupol] -14424.434692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007630 eV
added-field ion interaction -27.160810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67070E+00 rms(broyden)= 0.67069E+00
rms(prec ) = 0.86370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
11.9683 2.2654 2.2654 2.0981 1.4511 1.4511 0.8207 0.8207 0.8013 0.6435
0.6435 0.5768 0.5768 0.4101 0.4101 0.4251 0.3116 0.3116 0.1236 0.2611
0.2380 0.2380 0.1984 0.1896 0.1770 0.1597 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.48385318
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403169.44112888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78375295
PAW double counting = 61535.14357186 -59911.26219305
entropy T*S EENTRO = 0.01441343
eigenvalues EBANDS = -2267.02804561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04887896 eV
energy without entropy = -414.06329240 energy(sigma->0) = -414.05368344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15671
total energy-change (2. order) : 0.5936267E+00 (-0.1462031E-01)
number of electron 674.0000009 magnetization 6.7190624
augmentation part 200.0372953 magnetization 5.9810047
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.487828 electrons x Angstroem
Tr[quadrupol] -14425.545573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006962 eV
added-field ion interaction -36.134174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45088E+00 rms(broyden)= 0.45088E+00
rms(prec ) = 0.53888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
13.7534 2.1839 2.1839 2.0298 1.5588 1.5588 0.8495 0.8495 0.6424 0.6424
0.7523 0.6227 0.6227 0.5298 0.4124 0.4124 0.3619 0.1236 0.2970 0.2970
0.2601 0.2375 0.2375 0.1985 0.1896 0.1771 0.1598 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.51115661
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403169.63562654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21856293
PAW double counting = 61550.34486700 -59926.85792778
entropy T*S EENTRO = 0.00197173
eigenvalues EBANDS = -2257.29515334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45525225 eV
energy without entropy = -413.45722398 energy(sigma->0) = -413.45590949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14277
total energy-change (2. order) :-0.5958680E+00 (-0.6815703E-02)
number of electron 674.0000009 magnetization 5.3260254
augmentation part 200.0270263 magnetization 4.4732325
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.518536 electrons x Angstroem
Tr[quadrupol] -14426.707982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007866 eV
added-field ion interaction -24.484635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38972E+00 rms(broyden)= 0.38971E+00
rms(prec ) = 0.43691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
16.1538 2.0324 2.0324 1.9917 1.7874 1.7874 0.9187 0.9187 0.7514 0.7514
0.6439 0.6439 0.5801 0.5801 0.4125 0.4125 0.4319 0.3063 0.3063 0.1236
0.2619 0.2388 0.2388 0.1895 0.1978 0.1947 0.1765 0.1601 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.15979094
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403176.42134594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51979499
PAW double counting = 61577.85248218 -59954.72181672
entropy T*S EENTRO = 0.00549128
eigenvalues EBANDS = -2261.70241409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05112023 eV
energy without entropy = -414.05661150 energy(sigma->0) = -414.05295065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14663
total energy-change (2. order) :-0.7882871E+00 (-0.6935890E-02)
number of electron 674.0000009 magnetization 3.1017552
augmentation part 200.0561338 magnetization 2.4589098
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.544203 electrons x Angstroem
Tr[quadrupol] -14427.744686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008664 eV
added-field ion interaction -37.062525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28756E+00 rms(broyden)= 0.28755E+00
rms(prec ) = 0.31149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
18.4687 1.9820 1.9820 1.9400 1.9445 1.9445 1.0337 1.0337 0.7876 0.7876
0.6440 0.6440 0.5560 0.5560 0.5280 0.4098 0.4098 0.1236 0.3419 0.3054
0.3054 0.2615 0.2379 0.2379 0.1985 0.1896 0.1773 0.1599 0.1694 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.58110306
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403191.06194402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54363308
PAW double counting = 61581.31518049 -59958.66673760
entropy T*S EENTRO = 0.00493644
eigenvalues EBANDS = -2233.81247591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83940732 eV
energy without entropy = -414.84434376 energy(sigma->0) = -414.84105280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13820
total energy-change (2. order) :-0.5336587E+00 (-0.4800472E-02)
number of electron 674.0000009 magnetization 2.0991904
augmentation part 200.0922447 magnetization 1.8638000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.649459 electrons x Angstroem
Tr[quadrupol] -14428.727268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012340 eV
added-field ion interaction -50.044165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23445E+00 rms(broyden)= 0.23445E+00
rms(prec ) = 0.26785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
20.1282 2.0580 2.0580 2.0417 2.0417 1.8115 1.1612 1.1612 0.8152 0.8152
0.6426 0.6426 0.5957 0.5957 0.6204 0.4131 0.4131 0.4127 0.1236 0.3085
0.3085 0.2725 0.2533 0.2359 0.2359 0.1985 0.1896 0.1770 0.1605 0.1664
0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.59578809
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403201.62908218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82019420
PAW double counting = 61573.84459281 -59951.61618523
entropy T*S EENTRO = 0.00166613
eigenvalues EBANDS = -2209.64693699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37306603 eV
energy without entropy = -415.37473216 energy(sigma->0) = -415.37362141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12915
total energy-change (2. order) :-0.1871686E+00 (-0.3270084E-02)
number of electron 674.0000009 magnetization 1.9919625
augmentation part 200.1001452 magnetization 1.9423495
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.746469 electrons x Angstroem
Tr[quadrupol] -14429.164285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016302 eV
added-field ion interaction -57.519276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18389E+00 rms(broyden)= 0.18389E+00
rms(prec ) = 0.20048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
21.3325 2.1246 2.1246 2.1238 2.1238 1.6647 1.2837 1.2837 0.8116 0.8116
0.6424 0.6424 0.6949 0.6325 0.6325 0.4539 0.4138 0.4138 0.3903 0.1236
0.3083 0.3083 0.2620 0.2483 0.2358 0.2358 0.1985 0.1896 0.1771 0.1607
0.1644 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.11671449
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403205.48496618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50200573
PAW double counting = 61579.42717545 -59957.48010025
entropy T*S EENTRO = 0.00090977
eigenvalues EBANDS = -2197.89887081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56023465 eV
energy without entropy = -415.56114442 energy(sigma->0) = -415.56053790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12506
total energy-change (2. order) :-0.3207325E+00 (-0.2569166E-02)
number of electron 674.0000009 magnetization 1.3414970
augmentation part 200.0960645 magnetization 1.2845960
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.790359 electrons x Angstroem
Tr[quadrupol] -14429.263325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018275 eV
added-field ion interaction -60.901225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16294E+00 rms(broyden)= 0.16294E+00
rms(prec ) = 0.18379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
22.3714 2.2661 2.2661 2.0872 2.0872 1.4244 1.4244 1.3753 0.8481 0.8481
0.6436 0.6436 0.6915 0.6915 0.5972 0.5972 0.4501 0.4114 0.4114 0.1236
0.3280 0.2942 0.2942 0.2611 0.2393 0.2393 0.2323 0.1985 0.1896 0.1771
0.1608 0.1642 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.73279289
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403204.41520773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10701199
PAW double counting = 61587.23267398 -59965.42193562
entropy T*S EENTRO = 0.00269319
eigenvalues EBANDS = -2195.37589302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88096717 eV
energy without entropy = -415.88366037 energy(sigma->0) = -415.88186491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.5154808E-01 (-0.1051556E-02)
number of electron 674.0000009 magnetization 0.6998293
augmentation part 200.1071216 magnetization 0.7426255
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.803993 electrons x Angstroem
Tr[quadrupol] -14429.139050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018911 eV
added-field ion interaction -61.951844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14120E+00 rms(broyden)= 0.14120E+00
rms(prec ) = 0.16318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
22.8572 2.4345 2.4345 2.0574 2.0574 1.4845 1.4845 1.1764 0.8920 0.8920
0.7686 0.7686 0.6438 0.6438 0.5831 0.5831 0.5015 0.4118 0.4118 0.3781
0.1236 0.3000 0.3000 0.2898 0.2586 0.2377 0.2355 0.2355 0.1985 0.1896
0.1771 0.1608 0.1641 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.68153797
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403195.04665769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97129951
PAW double counting = 61587.24293865 -59965.53363051
entropy T*S EENTRO = 0.00248287
eigenvalues EBANDS = -2203.50738319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93251525 eV
energy without entropy = -415.93499812 energy(sigma->0) = -415.93334288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.6146129E-01 (-0.8378101E-03)
number of electron 674.0000009 magnetization 0.5362731
augmentation part 200.1413699 magnetization 0.7141319
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.830343 electrons x Angstroem
Tr[quadrupol] -14429.821973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020171 eV
added-field ion interaction -41.685254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11523E+00 rms(broyden)= 0.11522E+00
rms(prec ) = 0.12382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
23.0231 2.5463 2.5463 2.0635 2.0635 1.5118 1.5118 1.1293 0.9940 0.9940
0.7838 0.7838 0.6431 0.6431 0.5902 0.5902 0.5597 0.4129 0.4129 0.4125
0.1236 0.3151 0.3019 0.3019 0.2606 0.2421 0.2365 0.2365 0.1896 0.1985
0.2176 0.1771 0.1608 0.1641 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.94686770
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403180.85193209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81418548
PAW double counting = 61589.29556405 -59967.71093137
entropy T*S EENTRO = 0.00347982
eigenvalues EBANDS = -2237.74810729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99397654 eV
energy without entropy = -415.99745637 energy(sigma->0) = -415.99513649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.1958111E+00 (-0.5805807E-03)
number of electron 674.0000009 magnetization 0.7397769
augmentation part 200.1635597 magnetization 0.9415878
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.795496 electrons x Angstroem
Tr[quadrupol] -14429.104228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018513 eV
added-field ion interaction -47.056271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11195E+00 rms(broyden)= 0.11194E+00
rms(prec ) = 0.12517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
23.0216 2.7269 2.7269 2.0820 2.0820 1.5333 1.5333 1.1527 1.1527 1.1123
0.8096 0.8096 0.6427 0.6427 0.5909 0.5909 0.5890 0.4491 0.4130 0.4130
0.3598 0.3086 0.3086 0.1236 0.2800 0.2590 0.2378 0.2378 0.2336 0.0738
0.1985 0.1896 0.1771 0.1608 0.1640 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.57750776
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403168.48286747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54990286
PAW double counting = 61592.61690265 -59971.10809962
entropy T*S EENTRO = 0.00417773
eigenvalues EBANDS = -2244.60420869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18978763 eV
energy without entropy = -416.19396535 energy(sigma->0) = -416.19118020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12549
total energy-change (2. order) :-0.1402637E+00 (-0.1595121E-02)
number of electron 674.0000009 magnetization 0.9583439
augmentation part 200.1772291 magnetization 1.0620483
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.729477 electrons x Angstroem
Tr[quadrupol] -14428.019642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015568 eV
added-field ion interaction -45.327473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85711E-01 rms(broyden)= 0.85709E-01
rms(prec ) = 0.10413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
23.0414 2.8278 2.8278 2.1008 2.1008 1.5472 1.5472 1.2059 1.2059 1.1672
0.8346 0.8346 0.6428 0.6428 0.6226 0.6226 0.5654 0.5654 0.4119 0.4119
0.4363 0.3518 0.1236 0.3027 0.3027 0.2768 0.2583 0.2372 0.2372 0.2337
0.1985 0.1896 0.0738 0.1771 0.1608 0.1640 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.30925198
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403144.46978851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29124565
PAW double counting = 61602.94259651 -59981.55240277
entropy T*S EENTRO = 0.00142206
eigenvalues EBANDS = -2270.10927338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33005130 eV
energy without entropy = -416.33147336 energy(sigma->0) = -416.33052532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.4889257E-01 (-0.6828845E-03)
number of electron 674.0000009 magnetization 0.9581342
augmentation part 200.1826602 magnetization 0.9746551
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.689105 electrons x Angstroem
Tr[quadrupol] -14427.257262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013892 eV
added-field ion interaction -42.818911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70250E-01 rms(broyden)= 0.70249E-01
rms(prec ) = 0.86385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
23.1030 2.8962 2.6139 2.1149 2.1149 1.5439 1.5439 1.3599 1.2712 1.2712
0.8368 0.8368 0.6430 0.6430 0.7037 0.7037 0.5815 0.5815 0.4638 0.4121
0.4121 0.3823 0.1236 0.3336 0.3033 0.3033 0.2691 0.2574 0.2370 0.2370
0.2342 0.1985 0.1896 0.0738 0.1771 0.1608 0.1640 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.81948892
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403127.52250379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15617199
PAW double counting = 61606.29969201 -59984.95444442
entropy T*S EENTRO = 0.00054005
eigenvalues EBANDS = -2289.43478577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37894387 eV
energy without entropy = -416.37948392 energy(sigma->0) = -416.37912389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.6035650E-01 (-0.2806195E-03)
number of electron 674.0000009 magnetization 0.8571109
augmentation part 200.1861276 magnetization 0.8377659
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.662065 electrons x Angstroem
Tr[quadrupol] -14426.694369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012824 eV
added-field ion interaction -39.163385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55684E-01 rms(broyden)= 0.55684E-01
rms(prec ) = 0.68553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
23.1302 3.4669 2.1313 2.1313 1.9869 1.9869 1.7285 1.7285 1.2668 1.2668
0.8345 0.8345 0.8369 0.8369 0.6430 0.6430 0.5997 0.5997 0.5455 0.4124
0.4124 0.4402 0.3616 0.1236 0.3091 0.2991 0.2991 0.2670 0.2579 0.2372
0.2372 0.2338 0.1985 0.1896 0.0738 0.1771 0.1608 0.1640 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.47608382
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403113.47873864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03114227
PAW double counting = 61601.87637184 -59980.50646683
entropy T*S EENTRO = 0.00027288
eigenvalues EBANDS = -2307.09486286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43930038 eV
energy without entropy = -416.43957326 energy(sigma->0) = -416.43939134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.1038940E+00 (-0.5266347E-03)
number of electron 674.0000009 magnetization 0.7744277
augmentation part 200.2002520 magnetization 0.7312564
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.612185 electrons x Angstroem
Tr[quadrupol] -14425.731210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010964 eV
added-field ion interaction -32.559734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39023E-01 rms(broyden)= 0.39021E-01
rms(prec ) = 0.42475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
23.0954 4.2833 2.1092 2.1092 2.2725 2.2725 1.8293 1.8293 1.2014 1.2014
0.8991 0.8991 0.8305 0.8305 0.6430 0.6430 0.6108 0.6108 0.5819 0.4123
0.4123 0.4533 0.3917 0.3464 0.1236 0.3038 0.3038 0.2821 0.2585 0.2510
0.2370 0.2370 0.2341 0.1985 0.1896 0.0738 0.1771 0.1608 0.1640 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.08159446
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403089.35509266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83385151
PAW double counting = 61599.28479264 -59977.91702427
entropy T*S EENTRO = -0.00026973
eigenvalues EBANDS = -2337.72794343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54319433 eV
energy without entropy = -416.54292461 energy(sigma->0) = -416.54310443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12342
total energy-change (2. order) :-0.5999195E-01 (-0.7652079E-03)
number of electron 674.0000009 magnetization 0.6523819
augmentation part 200.2143259 magnetization 0.5746921
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.566631 electrons x Angstroem
Tr[quadrupol] -14423.185916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009393 eV
added-field ion interaction -50.424338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53149E-01 rms(broyden)= 0.53146E-01
rms(prec ) = 0.66430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
23.0666 5.5896 2.0931 2.0931 2.0799 2.0799 1.9136 1.9136 1.2536 1.2536
0.9369 0.9369 0.8232 0.8232 0.8359 0.6430 0.6430 0.6015 0.6015 0.6266
0.4125 0.4125 0.4475 0.3689 0.1236 0.3250 0.2982 0.2982 0.2750 0.2586
0.2457 0.2376 0.2376 0.2340 0.1985 0.1896 0.0738 0.1771 0.1608 0.1640
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.21856124
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403058.48620562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67214675
PAW double counting = 61602.66623723 -59981.32946632
entropy T*S EENTRO = -0.00041761
eigenvalues EBANDS = -2350.60093909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60318628 eV
energy without entropy = -416.60276867 energy(sigma->0) = -416.60304708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.5187266E-01 (-0.3567363E-03)
number of electron 674.0000009 magnetization 0.3743815
augmentation part 200.2112608 magnetization 0.2930879
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.511493 electrons x Angstroem
Tr[quadrupol] -14423.612509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007654 eV
added-field ion interaction -25.678187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35598E-01 rms(broyden)= 0.35596E-01
rms(prec ) = 0.39804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
23.1771 7.5691 2.3827 2.0826 2.0826 2.1763 2.1763 1.3405 1.3405 1.3491
1.3491 0.8332 0.8332 0.8165 0.8165 0.6430 0.6430 0.6486 0.5991 0.5991
0.4125 0.4125 0.4439 0.4439 0.3635 0.1236 0.3225 0.3005 0.3005 0.2734
0.2581 0.2432 0.2374 0.2374 0.2341 0.1985 0.1896 0.0738 0.1771 0.1608
0.1640 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.96645110
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403046.63960323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59076320
PAW double counting = 61610.27279594 -59988.95621053
entropy T*S EENTRO = -0.00018165
eigenvalues EBANDS = -2387.14597092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65505894 eV
energy without entropy = -416.65487730 energy(sigma->0) = -416.65499839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12159
total energy-change (2. order) :-0.1985857E+00 (-0.7523668E-03)
number of electron 674.0000009 magnetization 0.2482554
augmentation part 200.2107145 magnetization 0.1992072
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.521840 electrons x Angstroem
Tr[quadrupol] -14422.142509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007967 eV
added-field ion interaction -41.767441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50241E-01 rms(broyden)= 0.50240E-01
rms(prec ) = 0.59846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
23.2524 8.5198 2.4804 2.4804 2.0921 2.0921 2.0347 1.5373 1.5373 1.2337
1.2337 0.9722 0.9722 0.8243 0.8243 0.6430 0.6430 0.6108 0.6108 0.6194
0.6194 0.4505 0.4124 0.4124 0.3787 0.1236 0.3178 0.3178 0.2955 0.2955
0.2740 0.2587 0.2433 0.2373 0.2373 0.2340 0.1985 0.1896 0.0738 0.1771
0.1608 0.1640 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.87688461
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403034.75147508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35127917
PAW double counting = 61619.53269122 -59998.28363811
entropy T*S EENTRO = -0.00066278
eigenvalues EBANDS = -2382.83562083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85364465 eV
energy without entropy = -416.85298187 energy(sigma->0) = -416.85342372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.4438295E-01 (-0.2119926E-03)
number of electron 674.0000009 magnetization 0.2432983
augmentation part 200.2004820 magnetization 0.2070093
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.551899 electrons x Angstroem
Tr[quadrupol] -14421.797120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008911 eV
added-field ion interaction -52.406671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35656E-01 rms(broyden)= 0.35655E-01
rms(prec ) = 0.42066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
23.1618 9.2832 2.5297 2.5297 2.1034 2.1034 1.7136 1.6048 1.6048 1.3885
1.3885 0.9716 0.9716 0.8186 0.8186 0.6430 0.6430 0.6191 0.6191 0.6177
0.6177 0.4977 0.4125 0.4125 0.4020 0.1236 0.3711 0.0738 0.3242 0.3242
0.2980 0.2980 0.2726 0.2586 0.2430 0.2372 0.2372 0.2342 0.1985 0.1896
0.1771 0.1608 0.1640 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.23671026
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403039.79679603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33198731
PAW double counting = 61616.56253729 -59995.25426774
entropy T*S EENTRO = 0.00103008
eigenvalues EBANDS = -2367.23612591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89802759 eV
energy without entropy = -416.89905767 energy(sigma->0) = -416.89837095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2056825E-01 (-0.7530114E-04)
number of electron 674.0000009 magnetization 0.0739754
augmentation part 200.1985776 magnetization 0.0291082
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.561588 electrons x Angstroem
Tr[quadrupol] -14421.648019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009227 eV
added-field ion interaction -56.677875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27886E-01 rms(broyden)= 0.27884E-01
rms(prec ) = 0.31019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
23.5575 6.7498 2.7755 2.0207 2.0207 2.0287 1.7349 1.7349 1.2583 1.2583
0.8235 0.8235 0.6679 0.6679 0.5950 0.5950 0.5555 0.5555 0.5465 0.4914
0.4002 0.0845 0.3736 0.1138 0.3329 0.3277 0.2921 0.2921 0.1607 0.1651
0.1684 0.1684 0.1896 0.2016 0.2701 0.2569 0.2431 0.2364 0.2364 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.96519062
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403042.33543611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32675190
PAW double counting = 61615.56226704 -59994.22236577
entropy T*S EENTRO = 0.00265509
eigenvalues EBANDS = -2360.47455575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91859585 eV
energy without entropy = -416.92125093 energy(sigma->0) = -416.91948087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12958
total energy-change (2. order) : 0.7568181E-01 (-0.3524980E-03)
number of electron 674.0000009 magnetization 0.2092803
augmentation part 200.1701829 magnetization 0.2028135
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.597780 electrons x Angstroem
Tr[quadrupol] -14422.021997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010454 eV
added-field ion interaction -63.897596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23134E-01 rms(broyden)= 0.23105E-01
rms(prec ) = 0.28652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
23.3051 7.7646 2.8455 2.0665 2.0665 1.8859 1.8859 1.6655 1.5652 1.5652
0.8187 0.8187 0.6120 0.6120 0.6798 0.6798 0.5713 0.5713 0.5768 0.4859
0.4705 0.0910 0.0910 0.3932 0.3750 0.3243 0.3243 0.2954 0.1607 0.1648
0.1675 0.1736 0.1896 0.2007 0.2780 0.2706 0.2577 0.2430 0.2348 0.2348
0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.74424213
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.98908516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47839497
PAW double counting = 61608.04922680 -59986.60659958
entropy T*S EENTRO = 0.00385664
eigenvalues EBANDS = -2335.77984700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84291403 eV
energy without entropy = -416.84677068 energy(sigma->0) = -416.84419958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.4505254E-01 (-0.1383412E-03)
number of electron 674.0000009 magnetization 0.2102768
augmentation part 200.1102376 magnetization 0.1343453
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.604238 electrons x Angstroem
Tr[quadrupol] -14421.908185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010681 eV
added-field ion interaction -64.587871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67398E-01 rms(broyden)= 0.67240E-01
rms(prec ) = 0.77995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
23.3005 7.8540 2.8332 2.0623 2.0623 1.9255 1.9255 1.6213 1.5564 1.5564
0.8167 0.8167 0.6267 0.6267 0.6567 0.6567 0.6500 0.5604 0.5604 0.4655
0.4655 0.0629 0.0629 0.3714 0.3714 0.3227 0.3227 0.2915 0.1506 0.1603
0.1681 0.1681 0.1657 0.1897 0.2012 0.2789 0.2692 0.2346 0.2346 0.2375
0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.05374059
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403061.07625663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45187866
PAW double counting = 61607.73941424 -59986.25280656
entropy T*S EENTRO = 0.00006804
eigenvalues EBANDS = -2334.06090207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88796658 eV
energy without entropy = -416.88803462 energy(sigma->0) = -416.88798926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) :-0.2231654E-02 (-0.1838110E-04)
number of electron 674.0000009 magnetization 0.1117943
augmentation part 200.1507714 magnetization 0.0755703
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.600137 electrons x Angstroem
Tr[quadrupol] -14421.853055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010537 eV
added-field ion interaction -64.149557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27242E-01 rms(broyden)= 0.27122E-01
rms(prec ) = 0.31221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
23.5252 9.2940 2.8489 2.0233 2.0233 2.0611 2.0611 1.6978 1.5942 1.5942
0.8387 0.8387 0.8262 0.6442 0.6442 0.5923 0.5923 0.5628 0.5628 0.4921
0.4921 0.4412 0.0781 0.3753 0.3324 0.3324 0.1313 0.3128 0.2833 0.2833
0.2268 0.2268 0.1603 0.1656 0.1683 0.1683 0.1896 0.2019 0.2674 0.2414
0.2414 0.2344 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.49219873
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.82789029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45109484
PAW double counting = 61608.01488379 -59986.52632750
entropy T*S EENTRO = 0.00270753
eigenvalues EBANDS = -2335.75376248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89019823 eV
energy without entropy = -416.89290576 energy(sigma->0) = -416.89110074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.6076456E-01 (-0.5422858E-04)
number of electron 674.0000009 magnetization 0.0504052
augmentation part 200.1704664 magnetization 0.0466418
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.600092 electrons x Angstroem
Tr[quadrupol] -14421.790235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010535 eV
added-field ion interaction -62.354278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96003E-02 rms(broyden)= 0.93597E-02
rms(prec ) = 0.10437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
23.6604 9.9597 2.8576 2.0149 2.0149 2.1686 2.1686 1.6368 1.6368 1.6266
0.8302 0.8302 0.8168 0.7645 0.7645 0.5797 0.5797 0.5751 0.5751 0.5239
0.4777 0.4777 0.4174 0.0820 0.3513 0.3426 0.3426 0.1202 0.3182 0.2878
0.2878 0.1598 0.1627 0.1627 0.1660 0.1897 0.2674 0.1984 0.2151 0.2429
0.2429 0.2323 0.2323 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.28747886
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403057.44356885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39349724
PAW double counting = 61607.81582042 -59986.32782627
entropy T*S EENTRO = 0.00414220
eigenvalues EBANDS = -2339.93740353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95096278 eV
energy without entropy = -416.95510499 energy(sigma->0) = -416.95234352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.2462254E-01 (-0.1759094E-04)
number of electron 674.0000009 magnetization 0.0611163
augmentation part 200.1777110 magnetization 0.0679033
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.602294 electrons x Angstroem
Tr[quadrupol] -14421.810672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010613 eV
added-field ion interaction -60.786103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88337E-02 rms(broyden)= 0.87918E-02
rms(prec ) = 0.11417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
18.1562 9.1881 2.6475 2.2163 2.2163 1.8572 1.8572 1.3974 1.3974 1.2254
0.8569 0.8569 0.6866 0.6700 0.6700 0.5938 0.5938 0.5702 0.4570 0.0509
0.4000 0.4000 0.0866 0.3747 0.3233 0.3204 0.2986 0.2986 0.1573 0.1754
0.1754 0.1628 0.1661 0.1988 0.2164 0.2289 0.2573 0.2556 0.2393 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.85557694
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403056.47167667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37029247
PAW double counting = 61608.08259538 -59986.60357524
entropy T*S EENTRO = 0.00441393
eigenvalues EBANDS = -2342.47010929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97558532 eV
energy without entropy = -416.97999925 energy(sigma->0) = -416.97705663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9263
total energy-change (2. order) :-0.9012926E-02 (-0.7354790E-05)
number of electron 674.0000009 magnetization 0.0271702
augmentation part 200.1657654 magnetization 0.0414492
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.609037 electrons x Angstroem
Tr[quadrupol] -14421.944264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010852 eV
added-field ion interaction -59.649449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15752E-01 rms(broyden)= 0.15727E-01
rms(prec ) = 0.20164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
19.0228 9.2267 2.6524 2.2365 2.2365 1.8535 1.8535 1.4026 1.4026 1.2338
0.8506 0.8506 0.6378 0.6378 0.6786 0.6786 0.6638 0.6638 0.4720 0.0442
0.4205 0.0875 0.3893 0.3595 0.3324 0.3324 0.1519 0.1724 0.1724 0.1660
0.1621 0.3122 0.2993 0.1992 0.2166 0.2672 0.2672 0.2522 0.2307 0.2397
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.99199234
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403058.27264772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36685715
PAW double counting = 61608.28937541 -59986.81253413
entropy T*S EENTRO = 0.00357929
eigenvalues EBANDS = -2341.80811774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98459825 eV
energy without entropy = -416.98817754 energy(sigma->0) = -416.98579135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8095
total energy-change (2. order) :-0.5614007E-02 (-0.4424620E-05)
number of electron 674.0000009 magnetization -0.0084071
augmentation part 200.1660485 magnetization 0.0196483
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.609748 electrons x Angstroem
Tr[quadrupol] -14422.046416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010877 eV
added-field ion interaction -57.899866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15116E-01 rms(broyden)= 0.15110E-01
rms(prec ) = 0.17738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
19.0922 9.2697 2.6735 2.0916 2.0916 2.2449 2.2449 1.3416 1.3416 1.2186
0.8758 0.8479 0.8479 0.6960 0.6960 0.6205 0.6205 0.6287 0.4809 0.0467
0.0727 0.4229 0.3900 0.3706 0.3706 0.2177 0.2177 0.3299 0.1597 0.1654
0.1654 0.1658 0.3115 0.3016 0.2893 0.1986 0.2169 0.2694 0.2540 0.2355
0.2355 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.74154917
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403058.52485202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36213817
PAW double counting = 61608.44952306 -59986.97475947
entropy T*S EENTRO = 0.00358370
eigenvalues EBANDS = -2343.30429201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99021226 eV
energy without entropy = -416.99379596 energy(sigma->0) = -416.99140682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7270
total energy-change (2. order) :-0.3485253E-02 (-0.3464174E-05)
number of electron 674.0000009 magnetization -0.0369862
augmentation part 200.1707886 magnetization -0.0034278
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.610162 electrons x Angstroem
Tr[quadrupol] -14422.048548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010892 eV
added-field ion interaction -57.939153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10931E-01 rms(broyden)= 0.10926E-01
rms(prec ) = 0.12308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
19.0416 9.6356 2.6968 2.1075 2.1075 2.3120 2.1269 1.3188 1.3188 1.3625
1.1197 1.1197 0.8633 0.7040 0.7040 0.6177 0.6177 0.6367 0.5575 0.0597
0.0597 0.4496 0.4496 0.4002 0.2632 0.2632 0.3699 0.3512 0.3122 0.3028
0.2944 0.2892 0.1599 0.1665 0.1665 0.1657 0.1985 0.2110 0.2515 0.2321
0.2346 0.2450 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.70224738
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403058.45597783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35997154
PAW double counting = 61608.45554113 -59986.98256422
entropy T*S EENTRO = 0.00383832
eigenvalues EBANDS = -2343.33365097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99369751 eV
energy without entropy = -416.99753583 energy(sigma->0) = -416.99497695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7876
total energy-change (2. order) :-0.2999897E-02 (-0.5824273E-05)
number of electron 674.0000009 magnetization -0.0462860
augmentation part 200.1660799 magnetization 0.0032739
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.613895 electrons x Angstroem
Tr[quadrupol] -14422.084254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011025 eV
added-field ion interaction -58.293612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16084E-01 rms(broyden)= 0.16073E-01
rms(prec ) = 0.17602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
19.1259 9.8057 2.6869 2.4305 2.1081 2.1081 1.9067 1.5101 1.3591 1.3591
1.2185 1.2185 0.8621 0.7179 0.7179 0.6213 0.6213 0.6464 0.5237 0.5237
0.5346 0.0563 0.0563 0.4059 0.2211 0.2211 0.3730 0.3684 0.1595 0.1639
0.1639 0.3340 0.1659 0.1985 0.2118 0.3091 0.3091 0.2945 0.2845 0.2352
0.2352 0.2428 0.2507 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.34765496
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.37567324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35957296
PAW double counting = 61608.14232776 -59986.67279577
entropy T*S EENTRO = 0.00333413
eigenvalues EBANDS = -2342.05801535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99669741 eV
energy without entropy = -417.00003154 energy(sigma->0) = -416.99780878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7268
total energy-change (2. order) :-0.4418299E-03 (-0.3942070E-05)
number of electron 674.0000009 magnetization -0.0401679
augmentation part 200.1625271 magnetization 0.0162153
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615239 electrons x Angstroem
Tr[quadrupol] -14422.108402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011074 eV
added-field ion interaction -58.421234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19499E-01 rms(broyden)= 0.19491E-01
rms(prec ) = 0.21529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
14.9787 9.5356 2.6899 1.8611 1.8611 1.9912 1.9912 1.4048 1.1893 1.1893
0.8048 0.8048 0.7788 0.7272 0.6664 0.6664 0.5199 0.5199 0.0035 0.0476
0.4443 0.1656 0.1656 0.3976 0.3852 0.3648 0.3266 0.3114 0.1617 0.1649
0.1649 0.1658 0.2098 0.2931 0.2708 0.2566 0.2336 0.2403 0.2403 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.21998461
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.88152356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36097384
PAW double counting = 61607.97784618 -59986.51053084
entropy T*S EENTRO = 0.00286760
eigenvalues EBANDS = -2341.42365420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99713924 eV
energy without entropy = -417.00000683 energy(sigma->0) = -416.99809510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6482
total energy-change (2. order) : 0.4142261E-03 (-0.8851991E-06)
number of electron 674.0000009 magnetization -0.0409647
augmentation part 200.1619806 magnetization 0.0138374
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.614705 electrons x Angstroem
Tr[quadrupol] -14422.115761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011055 eV
added-field ion interaction -58.370571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19684E-01 rms(broyden)= 0.19683E-01
rms(prec ) = 0.21813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
15.0078 9.5653 2.6914 1.8754 1.8754 2.0295 1.8807 1.4672 1.2025 1.2025
0.8289 0.8289 0.7786 0.7228 0.6701 0.6701 0.5156 0.5156 0.0270 0.0365
0.4466 0.4048 0.4048 0.1844 0.1844 0.3679 0.1618 0.1687 0.1687 0.1658
0.2004 0.2004 0.3272 0.3115 0.2933 0.2831 0.2554 0.2309 0.2394 0.2394
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.27066733
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.97885156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36203615
PAW double counting = 61607.94354290 -59986.47505754
entropy T*S EENTRO = 0.00278842
eigenvalues EBANDS = -2341.37874786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99672501 eV
energy without entropy = -416.99951343 energy(sigma->0) = -416.99765448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6137
total energy-change (2. order) :-0.1069367E-03 (-0.3120356E-06)
number of electron 674.0000009 magnetization -0.0471169
augmentation part 200.1623260 magnetization 0.0063530
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615030 electrons x Angstroem
Tr[quadrupol] -14422.115725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011066 eV
added-field ion interaction -58.401352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18937E-01 rms(broyden)= 0.18937E-01
rms(prec ) = 0.21032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
15.0795 9.5557 2.7113 2.0269 2.0269 1.9901 1.9901 1.4374 1.1491 1.1491
0.7904 0.7904 0.7877 0.6589 0.6589 0.7364 0.6315 0.6315 0.0418 0.0418
0.4703 0.4432 0.3836 0.3677 0.3551 0.3551 0.2197 0.2197 0.1858 0.1633
0.1633 0.1625 0.1659 0.3114 0.2088 0.2920 0.2775 0.2563 0.2314 0.2463
0.2391 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.23987441
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.00095705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36207434
PAW double counting = 61607.84117869 -59986.37295554
entropy T*S EENTRO = 0.00276391
eigenvalues EBANDS = -2341.32570785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99683195 eV
energy without entropy = -416.99959586 energy(sigma->0) = -416.99775325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6032
total energy-change (2. order) :-0.1165978E-03 (-0.6121633E-06)
number of electron 674.0000009 magnetization -0.0479901
augmentation part 200.1596031 magnetization 0.0112930
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615581 electrons x Angstroem
Tr[quadrupol] -14422.121967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011086 eV
added-field ion interaction -58.453673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21992E-01 rms(broyden)= 0.21989E-01
rms(prec ) = 0.24570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
15.2750 9.5539 2.7216 1.9265 1.9265 1.9930 1.9930 1.4279 1.1714 1.1714
0.8666 0.8666 0.7722 0.7722 0.1845 0.7216 0.7216 0.6703 0.5195 0.5195
0.0493 0.4420 0.4025 0.4025 0.3864 0.3415 0.1362 0.1362 0.1869 0.1662
0.1662 0.1660 0.1625 0.3189 0.2103 0.2775 0.2952 0.2925 0.2566 0.2310
0.2398 0.2398 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.18753380
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.13696107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36207052
PAW double counting = 61607.68778744 -59986.22024707
entropy T*S EENTRO = 0.00247363
eigenvalues EBANDS = -2341.13650294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99694854 eV
energy without entropy = -416.99942217 energy(sigma->0) = -416.99777309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5372
total energy-change (2. order) : 0.3348231E-04 (-0.4003279E-06)
number of electron 674.0000009 magnetization -0.0469547
augmentation part 200.1603059 magnetization 0.0134257
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615801 electrons x Angstroem
Tr[quadrupol] -14422.122785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011094 eV
added-field ion interaction -58.474606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22009E-01 rms(broyden)= 0.22009E-01
rms(prec ) = 0.24403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
15.1996 9.5597 2.7220 1.9340 1.9340 1.9905 1.9905 1.3739 1.3739 1.4028
1.1629 0.8672 0.8672 0.8155 0.7599 0.7140 0.5963 0.5963 0.5125 0.5125
0.0255 0.0488 0.4412 0.1599 0.1599 0.4083 0.3895 0.3716 0.1608 0.1674
0.1674 0.1656 0.1871 0.3235 0.3085 0.2107 0.2778 0.2778 0.2924 0.2518
0.2465 0.2420 0.2355 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.16659213
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.18419702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36177474
PAW double counting = 61607.77784924 -59986.31029656
entropy T*S EENTRO = 0.00265435
eigenvalues EBANDS = -2341.06818909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99691506 eV
energy without entropy = -416.99956941 energy(sigma->0) = -416.99779984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3553
total energy-change (2. order) : 0.2574593E-04 (-0.1212785E-06)
number of electron 674.0000009 magnetization 0.0057392
augmentation part 200.1591084 magnetization 0.0669527
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615712 electrons x Angstroem
Tr[quadrupol] -14422.120514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011091 eV
added-field ion interaction -58.466153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22943E-01 rms(broyden)= 0.22943E-01
rms(prec ) = 0.25566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
10.8035 4.9100 2.4942 1.9726 1.9726 2.0041 1.4849 1.4849 0.9514 0.9514
0.9565 0.9565 0.8220 0.7953 0.1364 0.6438 0.5671 0.5671 0.5099 0.0363
0.0363 0.4204 0.3889 0.3613 0.3324 0.3324 0.1614 0.1706 0.1706 0.1656
0.2975 0.2975 0.2086 0.3061 0.2811 0.2716 0.2366 0.2420 0.2551 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.17504889
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.13168081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36185960
PAW double counting = 61607.73426899 -59986.26668378
entropy T*S EENTRO = 0.00249507
eigenvalues EBANDS = -2341.12909442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99688932 eV
energy without entropy = -416.99938439 energy(sigma->0) = -416.99772101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7167
total energy-change (2. order) : 0.1459662E-02 (-0.4530621E-05)
number of electron 674.0000009 magnetization -0.0098885
augmentation part 200.1548123 magnetization 0.0539442
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615231 electrons x Angstroem
Tr[quadrupol] -14422.114696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011073 eV
added-field ion interaction -58.420447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29873E-01 rms(broyden)= 0.29869E-01
rms(prec ) = 0.32895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
10.7969 4.8593 2.5420 2.0089 2.0089 2.0334 1.4768 1.4768 1.0841 1.0841
0.9891 0.9891 0.8581 0.7982 0.0744 0.5750 0.5750 0.5896 0.5896 0.0416
0.0416 0.4207 0.3698 0.3698 0.3907 0.3666 0.1676 0.1676 0.1617 0.1657
0.1953 0.3005 0.3005 0.3065 0.2827 0.2821 0.2760 0.2366 0.2420 0.2545
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.22077157
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.27262294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36243809
PAW double counting = 61607.75607090 -59986.28455264
entropy T*S EENTRO = 0.00264180
eigenvalues EBANDS = -2341.03707358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99542965 eV
energy without entropy = -416.99807145 energy(sigma->0) = -416.99631025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.2942674E-03 (-0.5280692E-06)
number of electron 674.0000009 magnetization -0.0054644
augmentation part 200.1587642 magnetization 0.0535123
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615477 electrons x Angstroem
Tr[quadrupol] -14422.121916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011082 eV
added-field ion interaction -58.443856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25002E-01 rms(broyden)= 0.25000E-01
rms(prec ) = 0.27428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
10.8010 5.7744 2.4923 2.1524 1.8105 1.8105 1.4417 1.4417 1.3306 1.3306
1.0125 0.9236 0.9236 0.2202 0.7789 0.6067 0.5878 0.5878 0.4766 0.4766
0.0414 0.0414 0.4218 0.3644 0.3644 0.3882 0.3576 0.1609 0.1693 0.1693
0.1658 0.1912 0.3020 0.3020 0.3078 0.2811 0.2811 0.2265 0.2369 0.2434
0.2554 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.19735393
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.30816435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36252860
PAW double counting = 61607.66417363 -59986.19356332
entropy T*S EENTRO = 0.00285432
eigenvalues EBANDS = -2340.97780388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99572392 eV
energy without entropy = -416.99857824 energy(sigma->0) = -416.99667536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) :-0.4021817E-03 (-0.5539198E-06)
number of electron 674.0000009 magnetization -0.0020016
augmentation part 200.1602237 magnetization 0.0535177
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615882 electrons x Angstroem
Tr[quadrupol] -14422.123872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011097 eV
added-field ion interaction -58.482281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23545E-01 rms(broyden)= 0.23544E-01
rms(prec ) = 0.25712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
10.7942 6.6074 2.5084 2.2990 1.8778 1.8778 1.5212 1.5212 1.2617 1.1368
1.1368 0.3280 0.8605 0.8605 0.7521 0.7521 0.6022 0.6022 0.4366 0.4366
0.0415 0.0415 0.4256 0.4221 0.3357 0.3357 0.3685 0.1687 0.1687 0.1616
0.1658 0.1859 0.2097 0.3066 0.3066 0.3160 0.2860 0.2860 0.2828 0.2362
0.2425 0.2499 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.15891439
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.38449459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36222691
PAW double counting = 61607.69763933 -59986.22721977
entropy T*S EENTRO = 0.00303640
eigenvalues EBANDS = -2340.86312592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99612610 eV
energy without entropy = -416.99916250 energy(sigma->0) = -416.99713824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4378
total energy-change (2. order) :-0.1075277E-03 (-0.3523192E-06)
number of electron 674.0000009 magnetization -0.0017566
augmentation part 200.1609806 magnetization 0.0513109
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.615941 electrons x Angstroem
Tr[quadrupol] -14422.123330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011099 eV
added-field ion interaction -58.487849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22798E-01 rms(broyden)= 0.22797E-01
rms(prec ) = 0.24848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
10.9833 6.7526 2.5490 2.3843 1.7465 1.7465 1.6585 1.6585 0.8212 1.3723
1.0842 1.0842 0.8688 0.8688 0.7644 0.7644 0.6173 0.5975 0.5606 0.4688
0.4688 0.0444 0.0444 0.4224 0.4128 0.3612 0.3612 0.1563 0.1563 0.1634
0.1658 0.1740 0.2001 0.2665 0.2665 0.3139 0.2987 0.2987 0.2867 0.2796
0.2362 0.2542 0.2425 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.15334416
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.39016116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36187681
PAW double counting = 61607.71937633 -59986.24879927
entropy T*S EENTRO = 0.00314388
eigenvalues EBANDS = -2340.85191154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99623363 eV
energy without entropy = -416.99937751 energy(sigma->0) = -416.99728159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5017
total energy-change (2. order) :-0.1896863E-03 (-0.3584433E-06)
number of electron 674.0000009 magnetization 0.0263542
augmentation part 200.1617938 magnetization 0.0770833
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.616058 electrons x Angstroem
Tr[quadrupol] -14422.120631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011103 eV
added-field ion interaction -58.498986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21829E-01 rms(broyden)= 0.21829E-01
rms(prec ) = 0.23773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
10.3509 3.9128 1.9457 2.4935 2.2587 1.9106 1.5063 1.1539 1.0838 1.0838
1.0031 0.7285 0.7285 0.7250 0.7250 0.6206 0.6206 0.0358 0.0460 0.4947
0.4947 0.3901 0.3678 0.3678 0.1507 0.1717 0.1717 0.1654 0.1766 0.1940
0.2867 0.2867 0.3250 0.3092 0.2915 0.2790 0.2370 0.2370 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.14220344
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.34460508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36109022
PAW double counting = 61607.71092299 -59986.24024226
entropy T*S EENTRO = 0.00323494
eigenvalues EBANDS = -2340.88592472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99642332 eV
energy without entropy = -416.99965826 energy(sigma->0) = -416.99750163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8627
total energy-change (2. order) : 0.7184144E-03 (-0.1056322E-04)
number of electron 674.0000009 magnetization 0.0193340
augmentation part 200.1535094 magnetization 0.0588494
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.614557 electrons x Angstroem
Tr[quadrupol] -14422.065974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011049 eV
added-field ion interaction -58.356440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27578E-01 rms(broyden)= 0.27570E-01
rms(prec ) = 0.32001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
10.4527 3.6998 1.8800 2.6890 2.6890 1.9435 1.5202 1.1871 1.0693 1.0693
0.9818 0.7940 0.7940 0.7065 0.7065 0.6147 0.6147 0.5839 0.0253 0.0529
0.4969 0.4864 0.3116 0.3116 0.3825 0.3546 0.1653 0.1653 0.1767 0.1736
0.1960 0.3164 0.3054 0.3054 0.2316 0.2846 0.2768 0.2626 0.2626 0.2373
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.28480289
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403059.40848865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35561875
PAW double counting = 61608.13529766 -59986.65979998
entropy T*S EENTRO = 0.00267390
eigenvalues EBANDS = -2341.96270663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99570490 eV
energy without entropy = -416.99837880 energy(sigma->0) = -416.99659620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6922
total energy-change (2. order) :-0.1438876E-02 (-0.2586275E-05)
number of electron 674.0000009 magnetization 0.0197662
augmentation part 200.1510922 magnetization 0.0434313
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.617262 electrons x Angstroem
Tr[quadrupol] -14422.100308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011147 eV
added-field ion interaction -58.613299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26463E-01 rms(broyden)= 0.26451E-01
rms(prec ) = 0.31136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
10.4637 3.4513 3.4513 2.1009 2.5223 1.9688 1.6115 1.2375 1.1114 1.1114
1.0058 0.9236 0.7394 0.7394 0.6930 0.6930 0.6222 0.6222 0.0243 0.0528
0.4921 0.4921 0.4360 0.3769 0.3769 0.3783 0.1737 0.1737 0.1645 0.1653
0.1995 0.1995 0.3098 0.3098 0.3092 0.3092 0.2375 0.2375 0.2522 0.2565
0.2773 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.02784726
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.28955721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35626090
PAW double counting = 61608.12564738 -59986.64965335
entropy T*S EENTRO = 0.00249418
eigenvalues EBANDS = -2340.82708008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99714378 eV
energy without entropy = -416.99963796 energy(sigma->0) = -416.99797517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7068
total energy-change (2. order) :-0.6779677E-03 (-0.3558165E-05)
number of electron 674.0000009 magnetization 0.0182652
augmentation part 200.1465539 magnetization 0.0093334
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.618531 electrons x Angstroem
Tr[quadrupol] -14422.118715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011193 eV
added-field ion interaction -58.733788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29631E-01 rms(broyden)= 0.29596E-01
rms(prec ) = 0.35162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
10.4836 3.4424 3.4424 1.9282 2.5512 2.1862 1.7591 1.2220 1.1329 1.1329
0.9933 0.8450 0.8450 0.7378 0.7378 0.0247 0.6393 0.6127 0.6127 0.5565
0.5565 0.0694 0.4516 0.3936 0.3936 0.3795 0.1617 0.1653 0.1711 0.1757
0.1971 0.2167 0.2167 0.3313 0.3213 0.2378 0.2476 0.2554 0.3079 0.2925
0.2925 0.2752 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.90731174
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.73873569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35611441
PAW double counting = 61608.19425306 -59986.71782150
entropy T*S EENTRO = 0.00216659
eigenvalues EBANDS = -2340.25800751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99782175 eV
energy without entropy = -416.99998833 energy(sigma->0) = -416.99854394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6982
total energy-change (2. order) :-0.1023186E-03 (-0.3133486E-05)
number of electron 674.0000009 magnetization 0.0132372
augmentation part 200.1616717 magnetization 0.0217160
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.618283 electrons x Angstroem
Tr[quadrupol] -14422.118049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011184 eV
added-field ion interaction -58.710248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14812E-01 rms(broyden)= 0.14767E-01
rms(prec ) = 0.17541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
10.7804 3.6065 3.6065 2.0410 2.6655 2.1290 1.8071 1.3155 1.1520 1.1520
0.9934 0.8981 0.8403 0.7874 0.7874 0.6920 0.5908 0.5908 0.5890 0.5890
0.0256 0.0775 0.4964 0.3798 0.3798 0.4145 0.3719 0.1639 0.1653 0.1743
0.1743 0.1921 0.2168 0.2168 0.3313 0.3166 0.3074 0.2937 0.2937 0.2790
0.2714 0.2383 0.2544 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.93086083
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403060.73138976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35811458
PAW double counting = 61608.31651891 -59986.84237153
entropy T*S EENTRO = 0.00326858
eigenvalues EBANDS = -2340.28982284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99792406 eV
energy without entropy = -417.00119264 energy(sigma->0) = -416.99901359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6953
total energy-change (2. order) :-0.1030034E-02 (-0.3834983E-05)
number of electron 674.0000009 magnetization 0.0113122
augmentation part 200.1620298 magnetization -0.0055545
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.619742 electrons x Angstroem
Tr[quadrupol] -14422.226339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011236 eV
added-field ion interaction -56.999773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15669E-01 rms(broyden)= 0.15640E-01
rms(prec ) = 0.18176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
10.4758 3.3214 3.3214 2.5556 2.0523 1.8221 0.8834 1.3359 1.1406 0.9941
0.8374 0.8374 0.8751 0.8164 0.7657 0.6581 0.6131 0.6131 0.0250 0.4781
0.4781 0.0910 0.4084 0.4084 0.3654 0.1575 0.1733 0.1742 0.3382 0.2038
0.2213 0.2213 0.3063 0.3030 0.2500 0.2501 0.2902 0.2803 0.2644 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.64128273
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403061.19421539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35858662
PAW double counting = 61608.36033254 -59986.88826296
entropy T*S EENTRO = 0.00328522
eigenvalues EBANDS = -2341.53686001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99895410 eV
energy without entropy = -417.00223932 energy(sigma->0) = -417.00004917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7004
total energy-change (2. order) :-0.1322938E-03 (-0.2363014E-05)
number of electron 674.0000009 magnetization 0.0086950
augmentation part 200.1703918 magnetization 0.0037627
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.621003 electrons x Angstroem
Tr[quadrupol] -14422.243672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011282 eV
added-field ion interaction -57.115753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65402E-02 rms(broyden)= 0.64983E-02
rms(prec ) = 0.76224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
10.7069 3.4415 3.4415 2.5541 2.0542 0.9149 1.7961 1.4639 1.1688 1.0149
0.9303 0.9303 0.8735 0.7864 0.7864 0.6564 0.5872 0.5872 0.0212 0.5783
0.0794 0.4612 0.4247 0.3985 0.3688 0.3688 0.1634 0.1759 0.1759 0.3376
0.2014 0.2242 0.2242 0.2429 0.2511 0.3072 0.2679 0.2729 0.2984 0.2929
0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.52525714
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403061.62161908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36076764
PAW double counting = 61608.22211324 -59986.75267316
entropy T*S EENTRO = 0.00391053
eigenvalues EBANDS = -2340.99373984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99908639 eV
energy without entropy = -417.00299692 energy(sigma->0) = -417.00038990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.5103279E-03 (-0.1042262E-05)
number of electron 674.0000009 magnetization 0.0073213
augmentation part 200.1735639 magnetization 0.0051186
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.621616 electrons x Angstroem
Tr[quadrupol] -14422.344141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011305 eV
added-field ion interaction -55.317418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33487E-02 rms(broyden)= 0.33229E-02
rms(prec ) = 0.38649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
10.8796 3.4655 3.4655 2.5507 1.9868 1.8291 1.8291 0.8929 1.1852 1.0287
0.9565 0.9565 0.8686 0.7756 0.7756 0.7250 0.6513 0.6219 0.6219 0.0207
0.0794 0.4897 0.4045 0.4045 0.4148 0.1647 0.1746 0.1746 0.3745 0.1916
0.2200 0.2200 0.3389 0.2399 0.3087 0.3087 0.2519 0.2581 0.2698 0.2856
0.2914 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.32356998
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403061.80456333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36135870
PAW double counting = 61608.14457798 -59986.67614448
entropy T*S EENTRO = 0.00415283
eigenvalues EBANDS = -2342.60944555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99959672 eV
energy without entropy = -417.00374955 energy(sigma->0) = -417.00098100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6434
total energy-change (2. order) :-0.4854598E-03 (-0.9314247E-06)
number of electron 674.0000009 magnetization 0.0050528
augmentation part 200.1735590 magnetization -0.0014351
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.623547 electrons x Angstroem
Tr[quadrupol] -14422.359599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011375 eV
added-field ion interaction -55.489267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39005E-02 rms(broyden)= 0.38973E-02
rms(prec ) = 0.44530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
10.8875 3.7382 3.5464 2.5829 2.0202 2.0202 1.8964 0.8639 1.2973 1.0471
0.9960 0.9960 0.8699 0.7804 0.7804 0.7462 0.7462 0.6403 0.6403 0.0216
0.5143 0.0864 0.4256 0.4256 0.4121 0.3792 0.3792 0.1632 0.1765 0.1765
0.1913 0.2038 0.2159 0.3368 0.2405 0.2515 0.2540 0.3073 0.3073 0.2702
0.2781 0.2910 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.15165042
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403062.26643432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36221138
PAW double counting = 61608.00774239 -59986.54027793
entropy T*S EENTRO = 0.00414281
eigenvalues EBANDS = -2341.97601408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00008218 eV
energy without entropy = -417.00422499 energy(sigma->0) = -417.00146312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6245
total energy-change (2. order) :-0.1864180E-03 (-0.7141486E-06)
number of electron 674.0000009 magnetization 0.0028482
augmentation part 200.1762267 magnetization -0.0024791
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.623061 electrons x Angstroem
Tr[quadrupol] -14423.698324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011357 eV
added-field ion interaction -29.420199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22859E-02 rms(broyden)= 0.22742E-02
rms(prec ) = 0.24719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
10.9140 4.2603 3.2626 2.5916 2.2609 2.0266 1.9639 0.8392 1.4942 1.0726
0.9748 0.9748 0.8726 0.6947 0.6947 0.8139 0.7757 0.0180 0.6663 0.5865
0.5865 0.5925 0.0839 0.4539 0.4212 0.4212 0.1654 0.1786 0.1786 0.1893
0.1893 0.2160 0.3598 0.3524 0.3370 0.2366 0.3068 0.3068 0.2505 0.2540
0.2693 0.2803 0.2803 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.22073609
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403062.66389283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36331933
PAW double counting = 61607.88225887 -59986.41555034
entropy T*S EENTRO = 0.00435033
eigenvalues EBANDS = -2367.64838719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00026860 eV
energy without entropy = -417.00461893 energy(sigma->0) = -417.00171871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5858
total energy-change (2. order) :-0.2015903E-03 (-0.4738480E-06)
number of electron 674.0000009 magnetization 0.0031715
augmentation part 200.1753517 magnetization -0.0034185
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.624324 electrons x Angstroem
Tr[quadrupol] -14424.372393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011403 eV
added-field ion interaction -16.440545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27034E-02 rms(broyden)= 0.27026E-02
rms(prec ) = 0.27923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
8.7782 4.2771 2.7880 2.5553 2.3221 2.1396 0.6680 1.3353 0.9863 0.9863
1.1526 1.0353 0.9639 0.8709 0.8709 0.6961 0.6661 0.0193 0.5877 0.5495
0.5030 0.0604 0.4385 0.3755 0.3636 0.1746 0.1746 0.1867 0.1987 0.1987
0.3398 0.3189 0.3081 0.3081 0.2505 0.2546 0.2546 0.2555 0.2772 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.20034477
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403062.89737026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36327631
PAW double counting = 61607.77208837 -59986.30555735
entropy T*S EENTRO = 0.00428073
eigenvalues EBANDS = -2380.39442991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00047019 eV
energy without entropy = -417.00475092 energy(sigma->0) = -417.00189710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4875
total energy-change (2. order) :-0.7378067E-04 (-0.2365782E-06)
number of electron 674.0000009 magnetization 0.0026440
augmentation part 200.1754188 magnetization -0.0035925
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.625201 electrons x Angstroem
Tr[quadrupol] -14424.662478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011435 eV
added-field ion interaction -10.867519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25441E-02 rms(broyden)= 0.25438E-02
rms(prec ) = 0.27152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
8.7782 4.5806 2.7575 2.7575 2.3356 2.1515 0.7357 1.3590 1.3590 0.8985
0.8985 1.0837 0.9673 0.8815 0.8562 0.6998 0.6998 0.0192 0.0600 0.6178
0.5683 0.5368 0.5368 0.4029 0.3649 0.3649 0.1748 0.1748 0.1870 0.1961
0.1961 0.2174 0.3370 0.3246 0.3058 0.2502 0.2563 0.2563 0.2752 0.2906
0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77333872
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403062.99547257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36337892
PAW double counting = 61607.70090882 -59986.23426729
entropy T*S EENTRO = 0.00428570
eigenvalues EBANDS = -2385.86961343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00054397 eV
energy without entropy = -417.00482967 energy(sigma->0) = -417.00197254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4387
total energy-change (2. order) :-0.3303451E-04 (-0.1764969E-06)
number of electron 674.0000009 magnetization 0.0023416
augmentation part 200.1758604 magnetization -0.0020916
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.625689 electrons x Angstroem
Tr[quadrupol] -14424.761080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011453 eV
added-field ion interaction -9.009171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18984E-02 rms(broyden)= 0.18959E-02
rms(prec ) = 0.20988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
8.7794 4.6188 2.9133 2.9133 2.3553 2.1550 0.7757 1.4679 1.4679 1.1018
0.8367 0.8367 0.9674 0.8817 0.8572 0.7568 0.7568 0.6576 0.0193 0.5946
0.5430 0.5430 0.0579 0.3963 0.3892 0.3892 0.1753 0.1753 0.1946 0.1946
0.1894 0.2112 0.3488 0.3255 0.3255 0.3024 0.2891 0.2773 0.2773 0.2560
0.2554 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63166880
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.04711056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36345820
PAW double counting = 61607.64605690 -59986.17926611
entropy T*S EENTRO = 0.00432194
eigenvalues EBANDS = -2387.67660331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00057700 eV
energy without entropy = -417.00489895 energy(sigma->0) = -417.00201765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.5656653E-04 (-0.9702778E-07)
number of electron 674.0000009 magnetization 0.0021049
augmentation part 200.1759575 magnetization -0.0009150
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.625946 electrons x Angstroem
Tr[quadrupol] -14424.764740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011463 eV
added-field ion interaction -9.012873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13700E-02 rms(broyden)= 0.13669E-02
rms(prec ) = 0.15168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
8.9020 4.7071 3.1788 3.1788 2.3524 2.1472 0.9136 1.6113 1.4412 1.0977
0.7325 0.7325 0.9670 0.8513 0.8513 0.8836 0.8836 0.6744 0.0180 0.6132
0.5656 0.5656 0.0586 0.4688 0.4156 0.3738 0.3738 0.1706 0.1719 0.1908
0.1908 0.1957 0.2033 0.3343 0.3249 0.3249 0.3057 0.2891 0.2499 0.2567
0.2567 0.2759 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62795663
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.09227299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36339026
PAW double counting = 61607.61293379 -59986.14594265
entropy T*S EENTRO = 0.00433271
eigenvalues EBANDS = -2387.62792846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00063357 eV
energy without entropy = -417.00496628 energy(sigma->0) = -417.00207781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1155671E-03 (-0.7254510E-07)
number of electron 674.0000009 magnetization 0.0017832
augmentation part 200.1759715 magnetization -0.0002332
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.626249 electrons x Angstroem
Tr[quadrupol] -14424.674506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011474 eV
added-field ion interaction -10.885726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97315E-03 rms(broyden)= 0.97020E-03
rms(prec ) = 0.10546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
9.0207 5.1302 3.8180 3.0419 2.3506 2.1342 0.9219 1.7322 1.2450 1.2450
1.1809 0.7824 0.7824 0.9664 0.9138 0.8370 0.8370 0.7253 0.0150 0.6352
0.5990 0.5618 0.0588 0.4958 0.4121 0.3775 0.3775 0.3632 0.1726 0.1726
0.1770 0.1854 0.1949 0.2029 0.3249 0.3249 0.3126 0.3047 0.2871 0.2753
0.2483 0.2536 0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75509314
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.14891185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36326439
PAW double counting = 61607.61066150 -59986.14361317
entropy T*S EENTRO = 0.00433523
eigenvalues EBANDS = -2385.69847553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00074914 eV
energy without entropy = -417.00508437 energy(sigma->0) = -417.00219421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4190
total energy-change (2. order) :-0.1543405E-03 (-0.9506450E-07)
number of electron 674.0000009 magnetization 0.0011650
augmentation part 200.1758153 magnetization 0.0000581
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.626633 electrons x Angstroem
Tr[quadrupol] -14424.395661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011488 eV
added-field ion interaction -16.501346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76574E-03 rms(broyden)= 0.76235E-03
rms(prec ) = 0.84610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
6.2839 4.6250 4.2008 2.7046 2.3723 1.9401 0.9365 1.4125 1.4125 1.1524
0.7886 0.7886 0.9450 0.8534 0.8378 0.6979 0.6979 0.0141 0.6013 0.0562
0.5425 0.4707 0.4707 0.3979 0.3979 0.3799 0.1747 0.1747 0.1863 0.1945
0.2180 0.3269 0.3269 0.3014 0.3014 0.2478 0.2784 0.2725 0.2604 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.13945905
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.21534605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36302420
PAW double counting = 61607.61069796 -59986.14365467
entropy T*S EENTRO = 0.00432667
eigenvalues EBANDS = -2380.01630779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00090348 eV
energy without entropy = -417.00523015 energy(sigma->0) = -417.00234570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) :-0.1045247E-03 (-0.6937564E-07)
number of electron 674.0000009 magnetization 0.0006679
augmentation part 200.1754671 magnetization -0.0003631
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.626875 electrons x Angstroem
Tr[quadrupol] -14424.208715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011497 eV
added-field ion interaction -20.248449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10315E-02 rms(broyden)= 0.10303E-02
rms(prec ) = 0.11837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
6.8665 4.6752 4.1618 2.7103 2.3560 1.9583 0.9367 1.4667 1.4667 1.1799
0.6955 0.6955 0.9508 0.8980 0.7723 0.7723 0.8000 0.6647 0.0142 0.0541
0.5158 0.5158 0.5307 0.4819 0.4096 0.3825 0.1709 0.1763 0.1941 0.1867
0.3551 0.2175 0.3221 0.3221 0.3034 0.3034 0.2473 0.2787 0.2731 0.2618
0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39234648
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.25049483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36282089
PAW double counting = 61607.60944471 -59986.14234958
entropy T*S EENTRO = 0.00430158
eigenvalues EBANDS = -2376.23397440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00100800 eV
energy without entropy = -417.00530959 energy(sigma->0) = -417.00244186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2989
total energy-change (2. order) :-0.4680504E-04 (-0.1978329E-07)
number of electron 674.0000009 magnetization 0.0003111
augmentation part 200.1754474 magnetization -0.0006223
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.626990 electrons x Angstroem
Tr[quadrupol] -14424.114807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011501 eV
added-field ion interaction -22.122859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10279E-02 rms(broyden)= 0.10272E-02
rms(prec ) = 0.11903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
7.3100 4.7617 4.2348 2.6870 2.2750 2.2750 0.9769 1.8487 1.2995 1.2995
1.0621 0.7089 0.7089 0.9729 0.8172 0.8012 0.8012 0.0140 0.6848 0.0546
0.5473 0.5473 0.5188 0.4879 0.3998 0.3802 0.1711 0.1738 0.1899 0.1899
0.3689 0.2115 0.2261 0.3259 0.3259 0.3034 0.3034 0.2472 0.2774 0.2758
0.2615 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.51793272
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.26012406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36275618
PAW double counting = 61607.62254052 -59986.15552088
entropy T*S EENTRO = 0.00429817
eigenvalues EBANDS = -2374.34983461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00105481 eV
energy without entropy = -417.00535298 energy(sigma->0) = -417.00248753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3569
total energy-change (2. order) :-0.5504764E-04 (-0.5459289E-07)
number of electron 674.0000009 magnetization 0.0001914
augmentation part 200.1751433 magnetization -0.0014064
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.627105 electrons x Angstroem
Tr[quadrupol] -14424.021623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011505 eV
added-field ion interaction -23.997968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13747E-02 rms(broyden)= 0.13738E-02
rms(prec ) = 0.15916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
7.8840 4.7676 4.2643 2.6938 2.4176 2.4176 1.8669 0.9766 1.2743 1.2743
1.0876 0.7380 0.7380 0.9682 0.8226 0.7926 0.7926 0.6987 0.0133 0.6136
0.0565 0.5327 0.5327 0.5008 0.3910 0.3910 0.3863 0.1669 0.1696 0.1800
0.1908 0.1908 0.2175 0.3430 0.3230 0.3230 0.3045 0.2938 0.2470 0.2775
0.2690 0.2623 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64281933
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.28349255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36266373
PAW double counting = 61607.63923285 -59986.17227756
entropy T*S EENTRO = 0.00427610
eigenvalues EBANDS = -2372.45122890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00110985 eV
energy without entropy = -417.00538595 energy(sigma->0) = -417.00253522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2998
total energy-change (2. order) :-0.2865725E-04 (-0.2346470E-07)
number of electron 674.0000009 magnetization 0.0000448
augmentation part 200.1752046 magnetization -0.0016210
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.627173 electrons x Angstroem
Tr[quadrupol] -14424.022817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011508 eV
added-field ion interaction -24.000569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13246E-02 rms(broyden)= 0.13241E-02
rms(prec ) = 0.15276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
8.4242 4.6823 4.4489 2.7489 2.7489 2.4193 1.8553 0.9534 1.2452 1.2452
1.0969 1.0969 0.7263 0.7263 0.8747 0.8747 0.8601 0.7650 0.0120 0.6911
0.0576 0.5325 0.5325 0.5652 0.5017 0.3963 0.3870 0.1697 0.1697 0.1759
0.1862 0.1954 0.3614 0.2173 0.3380 0.3215 0.3166 0.3005 0.2945 0.2480
0.2768 0.2693 0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64021586
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.29582244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36265826
PAW double counting = 61607.64762630 -59986.18071645
entropy T*S EENTRO = 0.00427983
eigenvalues EBANDS = -2372.43627702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00113851 eV
energy without entropy = -417.00541834 energy(sigma->0) = -417.00256512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3061
total energy-change (2. order) :-0.2541694E-04 (-0.2658014E-07)
number of electron 674.0000009 magnetization -0.0000161
augmentation part 200.1755535 magnetization -0.0012408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.627156 electrons x Angstroem
Tr[quadrupol] -14424.022634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011507 eV
added-field ion interaction -23.999954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95249E-03 rms(broyden)= 0.95133E-03
rms(prec ) = 0.10967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
8.4548 3.9406 3.0926 3.0926 2.1983 0.8229 1.7822 1.4566 1.4566 1.1201
0.9455 0.9455 0.6251 0.6251 0.8169 0.7597 0.0121 0.6027 0.6027 0.5231
0.5231 0.0947 0.4678 0.4310 0.3864 0.3608 0.1693 0.1693 0.1789 0.1862
0.2016 0.2114 0.3263 0.3263 0.3087 0.2951 0.2496 0.2753 0.2722 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64083132
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.27800345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36266288
PAW double counting = 61607.65103554 -59986.18414661
entropy T*S EENTRO = 0.00430542
eigenvalues EBANDS = -2372.45474617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00116393 eV
energy without entropy = -417.00546935 energy(sigma->0) = -417.00259907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3686
total energy-change (2. order) :-0.1731022E-04 (-0.5245324E-07)
number of electron 674.0000009 magnetization -0.0000316
augmentation part 200.1758676 magnetization -0.0009172
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.627354 electrons x Angstroem
Tr[quadrupol] -14424.972056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011514 eV
added-field ion interaction -5.289549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64316E-03 rms(broyden)= 0.64132E-03
rms(prec ) = 0.77056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
8.8144 4.5463 3.1424 3.1424 2.2051 2.0168 0.8174 1.4814 1.4814 1.1184
0.6251 0.6251 0.9533 0.8973 0.8973 0.7598 0.7205 0.0119 0.6033 0.5611
0.5265 0.5265 0.4632 0.1030 0.3829 0.3829 0.3618 0.1695 0.1695 0.1786
0.1858 0.2030 0.2102 0.3273 0.3095 0.3095 0.2943 0.2494 0.2728 0.2728
0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.35122937
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.26889818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36272781
PAW double counting = 61607.64714261 -59986.18025956
entropy T*S EENTRO = 0.00432714
eigenvalues EBANDS = -2391.17434758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00118124 eV
energy without entropy = -417.00550837 energy(sigma->0) = -417.00262362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.8173105E-05 (-0.2953264E-07)
number of electron 674.0000009 magnetization -0.0000316
augmentation part 200.1758676 magnetization -0.0009172
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.627347 electrons x Angstroem
Tr[quadrupol] -14425.352097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011514 eV
added-field ion interaction 2.197606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83838456
Ewald energy TEWEN = 353011.30626384
-Hartree energ DENC = -403063.26627293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36273763
PAW double counting = 61607.64338166 -59986.17644009
entropy T*S EENTRO = 0.00434004
eigenvalues EBANDS = -2398.66421743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00118941 eV
energy without entropy = -417.00552945 energy(sigma->0) = -417.00263609
--------------------------------------------------------------------------------------------------------
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 -73.6338 2 -73.6255 3 -73.6253 4 -73.6312 5 -73.6356
6 -73.6326 7 -73.6315 8 -73.6370 9 -73.6405 10 -73.6237
11 -73.6342 12 -73.6211 13 -73.6356 14 -73.6234 15 -73.6393
16 -73.6292 17 -74.1452 18 -74.1603 19 -74.1467 20 -74.1466
21 -74.1402 22 -74.1559 23 -74.1503 24 -74.1695 25 -74.1513
26 -74.1438 27 -74.1473 28 -74.1449 29 -74.1514 30 -74.1502
31 -74.1505 32 -74.1623 33 -74.2000 34 -74.1464 35 -74.1738
36 -74.1547 37 -74.1394 38 -74.1372 39 -74.1452 40 -74.1433
41 -74.1591 42 -74.1471 43 -74.1513 44 -74.1515 45 -74.1424
46 -74.1482 47 -74.1679 48 -74.1351 49 -73.7345 50 -73.6026
51 -73.6583 52 -73.6193 53 -73.6751 54 -73.6130 55 -73.6454
56 -73.6351 57 -73.6272 58 -73.6373 59 -73.6320 60 -73.6373
61 -73.6538 62 -73.6890 63 -73.6261 64 -73.6393 65 -39.6479
66 -39.4223 67 -39.3175 68 -39.8061 69 -76.4358 70 -76.0290
71 -77.3633 72 -77.1887 73 -95.4690
E-fermi : 0.0190 XC(G=0): -5.1434 alpha+bet : -5.3806
Fermi energy: 0.0189579328
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9982 1.00000
2 -21.4738 1.00000
3 -20.7606 1.00000
4 -20.4936 1.00000
5 -11.3707 1.00000
6 -9.5881 1.00000
7 -8.7201 1.00000
8 -8.3438 1.00000
9 -8.2115 1.00000
10 -7.7525 1.00000
11 -7.7494 1.00000
12 -7.7480 1.00000
13 -7.7427 1.00000
14 -7.7393 1.00000
15 -7.7369 1.00000
16 -7.4650 1.00000
17 -7.3804 1.00000
18 -7.1564 1.00000
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20 -7.0585 1.00000
21 -6.8175 1.00000
22 -6.8158 1.00000
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24 -6.6755 1.00000
25 -6.6741 1.00000
26 -6.6713 1.00000
27 -6.6692 1.00000
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29 -6.6547 1.00000
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31 -6.6475 1.00000
32 -6.6471 1.00000
33 -6.2170 1.00000
34 -6.2120 1.00000
35 -6.2093 1.00000
36 -5.9676 1.00000
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61 -5.5668 1.00000
62 -5.5497 1.00000
63 -5.5446 1.00000
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70 -5.4170 1.00000
71 -5.4149 1.00000
72 -5.4131 1.00000
73 -5.0906 1.00000
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118 -4.2599 1.00000
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230 -2.1996 1.00000
231 -2.1561 1.00000
232 -2.1521 1.00000
233 -2.1451 1.00000
234 -2.0945 1.00000
235 -2.0802 1.00000
236 -2.0515 1.00000
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238 -2.0062 1.00000
239 -2.0046 1.00000
240 -1.9984 1.00000
241 -1.9956 1.00000
242 -1.9901 1.00000
243 -1.9227 1.00000
244 -1.9147 1.00000
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253 -1.6099 1.00000
254 -1.6032 1.00000
255 -1.5681 1.00000
256 -1.5565 1.00000
257 -1.5426 1.00000
258 -1.5348 1.00000
259 -1.5286 1.00000
260 -1.5246 1.00000
261 -1.5240 1.00000
262 -1.5193 1.00000
263 -1.4988 1.00000
264 -1.4956 1.00000
265 -1.4932 1.00000
266 -1.4898 1.00000
267 -1.4844 1.00000
268 -1.4767 1.00000
269 -1.3353 1.00000
270 -1.3237 1.00000
271 -1.3180 1.00000
272 -1.3130 1.00000
273 -1.3073 1.00000
274 -1.3045 1.00000
275 -1.2756 1.00000
276 -1.2556 1.00000
277 -1.2525 1.00000
278 -1.2484 1.00000
279 -1.2342 1.00000
280 -1.2108 1.00000
281 -1.2024 1.00000
282 -1.1992 1.00000
283 -1.1961 1.00000
284 -1.1916 1.00000
285 -1.1726 1.00000
286 -1.1649 1.00000
287 -1.0847 1.00000
288 -1.0613 1.00000
289 -1.0480 1.00000
290 -1.0417 1.00000
291 -1.0390 1.00000
292 -1.0309 1.00000
293 -1.0261 1.00000
294 -1.0167 1.00000
295 -0.9271 1.00000
296 -0.9253 1.00000
297 -0.9243 1.00000
298 -0.7493 1.00000
299 -0.7407 1.00000
300 -0.7026 1.00000
301 -0.5270 1.00000
302 -0.5238 1.00000
303 -0.5173 1.00000
304 -0.5149 1.00000
305 -0.5123 1.00000
306 -0.5103 1.00000
307 -0.4531 1.00000
308 -0.4497 1.00000
309 -0.3819 1.00000
310 -0.3297 1.00000
311 -0.3182 1.00000
312 -0.3139 1.00000
313 -0.3088 1.00000
314 -0.2772 1.00000
315 -0.2687 1.00000
316 -0.2033 1.00000
317 -0.1761 1.00000
318 -0.1667 1.00000
319 -0.1132 1.00060
320 -0.1121 1.00066
321 -0.1107 1.00076
322 -0.0054 0.86296
323 0.0019 0.77032
324 0.0483 0.08581
325 0.0488 0.08127
326 0.0517 0.05659
327 0.0559 0.02722
328 0.0570 0.02053
329 0.0593 0.00822
330 0.0639 -0.01104
331 0.0653 -0.01582
332 0.0671 -0.02076
333 0.0672 -0.02098
334 0.0765 -0.03453
335 0.0771 -0.03483
336 0.0865 -0.03343
337 0.1175 -0.00879
338 0.1181 -0.00846
339 0.1202 -0.00738
340 0.2610 -0.00000
341 0.2744 -0.00000
342 0.2809 -0.00000
343 0.2907 -0.00000
344 0.2959 -0.00000
345 0.2975 -0.00000
346 0.2997 -0.00000
347 0.3162 -0.00000
348 0.3167 -0.00000
349 0.3209 -0.00000
350 0.3220 -0.00000
351 0.3257 -0.00000
352 0.3278 -0.00000
353 0.3677 -0.00000
354 0.4159 -0.00000
355 0.6005 -0.00000
356 0.6021 -0.00000
357 0.6035 -0.00000
358 0.6307 -0.00000
359 0.6315 -0.00000
360 0.6323 -0.00000
361 0.7115 -0.00000
362 0.9623 -0.00000
363 0.9785 -0.00000
364 1.0008 -0.00000
365 2.0831 0.00000
366 2.0847 0.00000
367 2.0851 0.00000
368 2.0870 0.00000
369 2.0878 0.00000
370 2.0899 0.00000
371 2.3320 0.00000
372 2.3664 0.00000
373 2.3858 0.00000
374 2.3906 0.00000
375 2.4053 0.00000
376 2.4109 0.00000
377 2.4350 0.00000
378 2.4577 0.00000
379 2.5435 0.00000
380 2.6090 0.00000
381 2.6225 0.00000
382 2.6243 0.00000
383 2.6255 0.00000
384 2.6542 0.00000
385 2.6790 0.00000
386 2.7517 0.00000
387 2.7605 0.00000
388 2.7672 0.00000
389 3.0951 0.00000
390 3.1025 0.00000
391 3.1111 0.00000
392 3.6950 0.00000
393 3.7202 0.00000
394 3.7320 0.00000
395 3.7443 0.00000
396 3.7722 0.00000
397 3.8118 0.00000
398 4.1819 0.00000
399 4.4400 0.00000
400 4.5450 0.00000
401 4.5968 0.00000
402 4.6458 0.00000
403 4.6836 0.00000
404 4.7034 0.00000
405 4.7821 0.00000
406 4.8777 0.00000
407 5.2620 0.00000
408 5.4590 0.00000
409 5.5439 0.00000
410 5.5714 0.00000
411 5.5875 0.00000
412 5.6070 0.00000
413 5.6359 0.00000
414 5.6657 0.00000
415 5.7326 0.00000
416 5.7837 0.00000
417 5.9261 0.00000
418 6.0245 0.00000
419 6.0577 0.00000
420 6.0624 0.00000
421 6.1235 0.00000
422 6.1349 0.00000
423 6.1640 0.00000
424 6.1833 0.00000
425 6.2302 0.00000
426 6.2803 0.00000
427 6.4349 0.00000
428 6.4974 0.00000
429 6.5475 0.00000
430 6.5737 0.00000
431 6.6181 0.00000
432 6.6269 0.00000
433 6.6924 0.00000
434 6.7272 0.00000
435 6.7526 0.00000
436 6.7660 0.00000
437 6.8617 0.00000
438 7.1232 0.00000
439 7.1964 0.00000
440 7.2132 0.00000
441 7.2542 0.00000
442 7.3180 0.00000
443 7.3288 0.00000
444 7.3781 0.00000
445 7.4337 0.00000
446 7.4676 0.00000
447 7.4814 0.00000
448 7.5355 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -21.4738 1.00000
3 -20.7605 1.00000
4 -20.4935 1.00000
5 -11.3706 1.00000
6 -9.3452 1.00000
7 -8.7367 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70287
E6 (eV) : -19.9337
E8 (eV) : -17.7692
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388608.40665387870.07530************ -490.32958 -130.84947 120.43287
Hartree398975.82858398407.56187************ -312.01425 -132.33072 100.82338
E(xc) -2990.53983 -2991.22698 -3009.69221 -0.70847 0.03475 0.08836
Local ************************805595.26315 783.66861 258.00478 -222.33412
n-local 307.06078 307.14638 245.56641 -0.33931 -0.27245 -0.23334
augment 3335.98068 3336.08057 3451.34983 0.44082 0.10532 -0.37656
Kinetic 9851.44464 9849.34459 10182.16654 18.93235 3.90610 -0.06133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67395 -39.62172 -26.65520 0.02227 0.02226 -0.01921
-------------------------------------------------------------------------------------
Total -67.30027 -66.20724 2.60382 -0.32756 -1.37943 -1.67995
in kB -34.86538 -34.29912 1.34893 -0.16970 -0.71462 -0.87031
external pressure = -22.61 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.139E+02 0.642E+02 -.240E+04 -.145E+02 -.652E+02 0.240E+04 0.537E+00 0.932E+00 0.254E+01 -.823E-03 -.212E-04 -.118E-01
0.258E+02 0.620E+02 -.261E+04 -.258E+02 -.623E+02 0.261E+04 0.181E-01 0.243E+00 0.927E+00 -.928E-03 -.865E-03 -.105E-01
0.714E+02 0.552E+02 -.251E+04 -.719E+02 -.559E+02 0.251E+04 0.508E+00 0.774E+00 0.226E+01 -.601E-03 -.296E-03 -.103E-01
-.148E+02 0.666E+02 -.259E+04 0.149E+02 -.667E+02 0.259E+04 -.444E-01 0.119E+00 0.842E+00 -.106E-03 -.114E-02 -.109E-01
0.240E+02 -.837E+02 -.246E+04 -.238E+02 0.846E+02 0.246E+04 -.263E+00 -.818E+00 0.197E+01 -.383E-03 0.741E-03 -.105E-01
0.107E+02 -.250E+02 -.263E+04 -.108E+02 0.250E+02 0.263E+04 0.601E-01 -.350E-01 0.823E+00 0.198E-03 -.269E-03 -.980E-02
0.519E+02 -.293E+02 -.257E+04 -.523E+02 0.295E+02 0.257E+04 0.356E+00 -.233E+00 0.114E+01 -.227E-03 0.254E-03 -.971E-02
0.804E+01 0.849E+01 -.264E+04 -.805E+01 -.846E+01 0.264E+04 0.122E-01 -.283E-01 0.919E+00 -.446E-03 -.385E-03 -.983E-02
0.139E+02 0.191E+02 -.264E+04 -.140E+02 -.192E+02 0.264E+04 0.385E-01 0.118E+00 0.920E+00 0.936E-04 -.591E-03 -.981E-02
0.174E+01 0.121E+02 -.262E+04 -.180E+01 -.121E+02 0.262E+04 0.789E-01 0.699E-02 0.935E+00 0.574E-03 -.896E-04 -.997E-02
-.255E+02 0.187E+02 -.263E+04 0.255E+02 -.188E+02 0.263E+04 0.308E-01 0.665E-01 0.876E+00 0.946E-03 -.761E-03 -.101E-01
-.799E+02 0.231E+02 -.252E+04 0.805E+02 -.233E+02 0.252E+04 -.462E+00 0.236E+00 0.778E+00 0.877E-03 0.191E-03 -.114E-01
-.127E+02 -.213E+02 -.264E+04 0.128E+02 0.214E+02 0.264E+04 -.341E-01 -.216E-01 0.874E+00 -.111E-03 0.391E-03 -.101E-01
-.461E+02 -.843E+02 -.246E+04 0.466E+02 0.849E+02 0.246E+04 -.451E+00 -.515E+00 0.245E+00 0.181E-03 0.142E-02 -.111E-01
-.586E+01 -.513E+02 -.263E+04 0.588E+01 0.514E+02 0.263E+04 -.288E-01 -.692E-01 0.844E+00 0.354E-03 0.458E-03 -.994E-02
-.343E+02 -.282E+02 -.262E+04 0.343E+02 0.283E+02 0.262E+04 -.217E-01 -.221E-01 0.869E+00 0.453E-03 0.870E-03 -.102E-01
-.591E+02 0.609E+02 -.293E+03 0.628E+02 -.659E+02 0.294E+03 -.444E+01 0.563E+01 -.134E+01 0.107E-03 0.458E-04 -.227E-02
-.554E+02 -.602E+02 -.280E+03 0.586E+02 0.641E+02 0.278E+03 -.386E+01 -.429E+01 0.301E+01 0.100E-03 0.350E-03 -.158E-02
-.376E+02 0.241E+02 -.313E+03 0.446E+02 -.268E+02 0.315E+03 -.716E+01 0.280E+01 -.210E+01 -.664E-03 0.189E-03 -.161E-02
0.173E+02 -.934E+02 -.325E+03 -.175E+02 0.101E+03 0.327E+03 0.113E-01 -.784E+01 -.199E+01 -.364E-03 0.266E-03 -.103E-02
-.178E+02 -.557E+02 -.176E+04 -.196E+02 0.617E+02 0.178E+04 0.385E+02 -.638E+01 -.120E+02 -.381E-03 0.180E-02 -.123E-01
0.170E+03 0.759E+00 -.183E+04 -.204E+03 -.255E+02 0.181E+04 0.340E+02 0.249E+02 0.162E+02 -.262E-02 0.879E-03 -.698E-02
-.226E+03 0.204E+03 -.152E+04 0.255E+03 -.232E+03 0.149E+04 -.286E+02 0.275E+02 0.283E+02 0.680E-02 -.625E-02 -.947E-02
0.228E+03 -.762E+02 -.157E+04 -.270E+03 0.908E+02 0.155E+04 0.424E+02 -.148E+02 0.180E+02 -.100E-01 0.343E-02 -.620E-02
-.913E+02 -.383E+02 -.170E+04 0.930E+02 0.402E+02 0.171E+04 -.288E+01 -.171E+01 -.647E+01 0.869E-03 0.387E-03 0.821E-03
-----------------------------------------------------------------------------------------------
-.682E+02 -.265E+02 -.418E+02 0.000E+00 0.568E-13 -.136E-11 0.682E+02 0.265E+02 0.422E+02 -.615E-02 0.965E-03 -.368E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00284 6.36613 0.01831 0.001126 -0.002799 -0.010742
9.61904 8.76629 0.01532 -0.001533 0.001575 -0.008381
8.23266 6.36673 0.01549 0.001052 0.000678 -0.013585
6.84467 8.76702 0.02292 0.000192 -0.000112 -0.009370
12.38841 3.96433 0.01925 0.002991 -0.003137 -0.009537
11.00443 1.56206 0.02938 0.003327 -0.002691 -0.004848
9.61850 3.96398 0.01937 0.001915 -0.003046 -0.012631
2.68976 1.56598 0.02266 0.000527 -0.002067 -0.010264
15.16058 8.76625 0.02803 0.001432 -0.001074 -0.011113
13.77242 6.36741 0.01525 0.002048 -0.002587 -0.005507
12.38807 8.76525 0.02206 0.003189 -0.002374 -0.003794
5.45910 6.36646 0.01346 0.000770 0.002270 -0.013412
8.23139 1.56194 0.02535 0.002287 -0.004313 -0.008530
6.84678 3.96338 0.01675 0.000195 -0.002084 -0.020849
5.46032 1.56307 0.02608 -0.000771 -0.002604 -0.003323
4.07378 3.96399 0.01569 -0.000478 -0.000603 -0.005351
12.38888 7.16126 2.31679 0.001844 -0.000432 -0.007421
11.00538 4.75847 2.31285 0.003705 0.002899 -0.017276
9.61979 7.16432 2.31095 0.007246 -0.000256 -0.024360
13.77578 4.76092 2.30816 0.005428 0.000636 -0.006599
11.00478 9.56143 2.32212 0.006491 0.005557 -0.008441
4.08051 2.36430 2.32250 0.010825 0.007421 0.019904
8.23554 9.56703 2.31234 0.002196 0.012295 -0.011400
12.39501 2.36053 2.32255 0.005172 0.000697 -0.005944
8.23268 4.76055 2.30626 -0.000490 -0.005044 -0.023011
6.84500 7.16184 2.30866 -0.001226 -0.003162 -0.031945
5.46027 4.76022 2.30466 -0.000424 -0.007320 -0.015499
15.16041 7.15975 2.31344 -0.001603 -0.000537 -0.013186
9.61918 2.35743 2.31920 -0.003355 0.002886 -0.013487
13.77426 9.56116 2.32469 -0.002199 0.001698 -0.006074
6.84709 2.36081 2.31996 -0.003009 0.006208 -0.008227
16.54804 9.55775 2.33033 -0.003220 0.007872 -0.011018
5.46522 3.15622 4.57758 0.035662 0.014089 0.043531
4.07035 5.55515 4.55306 -0.009062 0.000186 -0.014814
2.68926 3.15513 4.57842 0.005387 -0.000110 -0.012246
12.38609 5.55248 4.56724 0.004988 0.001403 -0.012572
6.84671 0.75739 4.58570 -0.002790 -0.005441 -0.008306
11.00364 7.95974 4.57813 0.005508 0.004994 -0.014026
4.07468 0.76050 4.58152 0.005280 0.011933 -0.012394
13.77526 7.96330 4.57485 0.004851 0.006772 -0.007572
9.62458 5.55530 4.55725 0.016945 -0.001772 -0.061816
8.23784 3.15302 4.56540 -0.002899 -0.006333 -0.030205
6.84842 5.55708 4.54672 -0.008542 0.015889 -0.050909
11.00936 3.14706 4.57219 0.016662 -0.009822 -0.043358
8.23206 7.97696 4.55372 -0.003518 0.043182 -0.074513
1.30274 0.75805 4.58404 0.000032 0.011417 -0.006078
5.46068 7.95730 4.57921 0.000476 0.018485 -0.031577
9.61926 0.75530 4.58729 0.002828 0.006536 -0.013642
6.84352 3.94688 6.83622 -0.010778 0.009516 0.014259
5.45688 1.54539 6.88600 -0.015488 -0.030832 -0.001886
4.05572 3.95034 6.84955 -0.042538 0.006336 0.005569
8.23336 1.55038 6.88390 0.008272 -0.016393 -0.027873
5.45778 6.36259 6.82791 -0.033462 0.047705 -0.045105
15.15639 8.75661 6.88912 -0.003435 0.012880 -0.009319
13.75723 6.36300 6.84315 -0.005698 0.005916 -0.000386
12.38652 8.75814 6.88522 0.002303 0.001985 -0.005453
2.68283 1.54866 6.88478 0.004327 0.006055 -0.007522
12.38225 3.95305 6.87554 0.021567 0.005633 -0.007882
11.00141 1.55080 6.88853 0.015434 -0.004877 -0.012688
9.63669 3.94870 6.84454 0.062184 0.000042 -0.066541
9.61846 8.76068 6.87781 0.022435 0.040714 -0.007540
8.25288 6.39173 6.79333 0.065830 0.090462 -0.101430
6.84798 8.75991 6.88073 -0.009728 0.035542 -0.010743
11.00370 6.35704 6.87379 0.025759 0.010789 -0.010322
8.22423 4.01135 9.35230 -0.783331 0.706961 -0.121373
8.19737 5.43744 8.68155 -0.580645 -0.359935 0.330991
5.56909 4.87709 9.54553 -0.182756 0.056586 -0.085692
4.69578 6.14935 9.52681 -0.179480 -0.137095 -0.062020
7.59126 4.77935 9.17649 1.159999 -0.374165 -0.520940
4.67346 5.20111 9.27962 0.333950 0.159156 0.321239
8.58600 3.38720 11.09805 0.515901 -0.381108 0.459658
6.48677 4.62404 11.44103 0.624317 -0.251831 1.265488
7.76997 4.17946 12.00309 -1.132395 0.242097 -0.606770
-----------------------------------------------------------------------------------
total drift: -0.000096 0.000088 0.001773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7040632743 eV
energy without entropy= -454.7084033158 energy(sigma->0) = -454.70550995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.367 0.277 7.190 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.841
42 0.366 0.274 7.198 7.839
43 0.367 0.276 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.835
48 0.365 0.273 7.199 7.837
49 0.361 0.220 7.208 7.789
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.377 0.218 7.216 7.810
61 0.377 0.217 7.201 7.794
62 0.385 0.229 7.226 7.840
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.128 0.620 0.333 2.081
66 1.139 0.647 0.326 2.113
67 1.149 0.640 0.346 2.135
68 1.175 0.624 0.348 2.147
69 0.150 0.633 0.000 0.783
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.156 0.620 0.000 0.776
73 0.521 0.701 0.103 1.324
--------------------------------------------------
tot 29.41 21.38 462.33 513.13
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): 7641.702
User time (sec): 5851.152
System time (sec): 1790.550
Elapsed time (sec): 7644.981
Maximum memory used (kb): 215276.
Average memory used (kb): N/A
Minor page faults: 226982
Major page faults: 0
Voluntary context switches: 4181