iterations/neb0_image01_iter49_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 2024.09.21 22:46:18
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 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.80
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 31 2.77 17 2.77 30 2.77 39 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 39 2.77 32 2.77 46 2.77
22 2.77 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.77
26 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.78 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 44 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 31 2.77 21 2.77 48 2.77 32 2.78 28 2.78
17 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78
33 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 24 2.78 26 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78
40 2.78 55 2.79 64 2.81 58 2.81
37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 21 2.77 40 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 37 2.77 21 2.77 35 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.79 60 2.80 62 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.83
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.79 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.79 63 2.80 62 2.81 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.81 52 2.81
49 0.415 0.414 0.233- 65 2.65 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81
42 2.83
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81
39 2.81
58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.81 41 2.81
38 2.81
65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.65
66 0.423 0.529 0.314- 69 0.98 65 1.57 67 2.42 49 2.70 62 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71
68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75
69 0.420 0.444 0.321- 65 0.98 66 0.98
70 0.157 0.466 0.319- 68 0.98 67 0.99
71 0.566 0.447 0.403-
72 0.308 0.574 0.412-
73 0.439 0.444 0.414-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663649400 0.664967840 0.999876050
0.413908200 0.914732980 0.999728620
0.413937510 0.665083940 0.999913850
0.163797470 0.915007100 0.999614840
0.913946460 0.414780290 0.000179630
0.913761690 0.165045550 0.999875610
0.664007390 0.414785700 0.999736520
0.163855340 0.165131090 0.000247060
0.913586710 0.915124180 0.999637280
0.913632500 0.664844760 0.999958230
0.663839080 0.914824410 0.999711690
0.163742170 0.665037270 0.999862690
0.664110740 0.164692010 0.999821540
0.413929530 0.414714110 0.999803840
0.413747300 0.164706700 0.000113210
0.163716190 0.414703060 0.000142850
0.747371480 0.747739760 0.078910170
0.747522280 0.497993310 0.078968130
0.497549220 0.747921020 0.079115830
0.997942920 0.497619630 0.079556990
0.497306770 0.997842370 0.078944030
0.247321960 0.248558020 0.079832040
0.247678440 0.998134990 0.078836100
0.998307090 0.248629330 0.079518130
0.497656510 0.497768290 0.078665120
0.247426130 0.748193700 0.078683250
0.247364210 0.497784330 0.078958430
0.997344040 0.747707490 0.078695780
0.747699860 0.248067040 0.078949410
0.747179550 0.998271110 0.078882050
0.496815850 0.248064920 0.078932510
0.997264790 0.998787800 0.078640980
0.329693990 0.331645620 0.157292610
0.081066680 0.581108220 0.156985410
0.081975700 0.332115700 0.158562870
0.830678890 0.580902800 0.156865910
0.580656580 0.081405020 0.156772930
0.581162240 0.830998740 0.156713250
0.330936390 0.080559540 0.156993830
0.830903310 0.831659650 0.156338770
0.581454100 0.580289260 0.156777990
0.581756810 0.330146070 0.156164640
0.331102930 0.582008260 0.156013330
0.832044990 0.330559150 0.156737800
0.330436020 0.831674820 0.156533000
0.081029370 0.081865570 0.156797310
0.079828950 0.832773820 0.155889400
0.831139830 0.081437500 0.156755840
0.414806770 0.413907910 0.233348200
0.414998690 0.162208210 0.236046770
0.160851530 0.415996810 0.238459490
0.665241790 0.163069640 0.236272920
0.163424890 0.667906190 0.234396520
0.914093980 0.914899650 0.235960500
0.911594090 0.666690700 0.235469150
0.664274700 0.914018210 0.236039330
0.164671930 0.162949570 0.236646450
0.912652240 0.414324530 0.236518070
0.914626500 0.163905190 0.236223630
0.665624990 0.413870390 0.235875610
0.414593920 0.913853580 0.236165550
0.415228280 0.665345620 0.235937650
0.164564060 0.914592100 0.235873520
0.664235990 0.664228750 0.236218200
0.516226760 0.366546480 0.318032630
0.423466310 0.529212850 0.314171860
0.250809100 0.457632370 0.320314310
0.092844290 0.567240500 0.318746140
0.419927510 0.444076910 0.321017470
0.157467830 0.466268600 0.318818800
0.566109400 0.446630580 0.403185880
0.307955610 0.574453840 0.412010510
0.439087430 0.444076390 0.413524870
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66364940 0.66496784 0.99987605
0.41390820 0.91473298 0.99972862
0.41393751 0.66508394 0.99991385
0.16379747 0.91500710 0.99961484
0.91394646 0.41478029 0.00017963
0.91376169 0.16504555 0.99987561
0.66400739 0.41478570 0.99973652
0.16385534 0.16513109 0.00024706
0.91358671 0.91512418 0.99963728
0.91363250 0.66484476 0.99995823
0.66383908 0.91482441 0.99971169
0.16374217 0.66503727 0.99986269
0.66411074 0.16469201 0.99982154
0.41392953 0.41471411 0.99980384
0.41374730 0.16470670 0.00011321
0.16371619 0.41470306 0.00014285
0.74737148 0.74773976 0.07891017
0.74752228 0.49799331 0.07896813
0.49754922 0.74792102 0.07911583
0.99794292 0.49761963 0.07955699
0.49730677 0.99784237 0.07894403
0.24732196 0.24855802 0.07983204
0.24767844 0.99813499 0.07883610
0.99830709 0.24862933 0.07951813
0.49765651 0.49776829 0.07866512
0.24742613 0.74819370 0.07868325
0.24736421 0.49778433 0.07895843
0.99734404 0.74770749 0.07869578
0.74769986 0.24806704 0.07894941
0.74717955 0.99827111 0.07888205
0.49681585 0.24806492 0.07893251
0.99726479 0.99878780 0.07864098
0.32969399 0.33164562 0.15729261
0.08106668 0.58110822 0.15698541
0.08197570 0.33211570 0.15856287
0.83067889 0.58090280 0.15686591
0.58065658 0.08140502 0.15677293
0.58116224 0.83099874 0.15671325
0.33093639 0.08055954 0.15699383
0.83090331 0.83165965 0.15633877
0.58145410 0.58028926 0.15677799
0.58175681 0.33014607 0.15616464
0.33110293 0.58200826 0.15601333
0.83204499 0.33055915 0.15673780
0.33043602 0.83167482 0.15653300
0.08102937 0.08186557 0.15679731
0.07982895 0.83277382 0.15588940
0.83113983 0.08143750 0.15675584
0.41480677 0.41390791 0.23334820
0.41499869 0.16220821 0.23604677
0.16085153 0.41599681 0.23845949
0.66524179 0.16306964 0.23627292
0.16342489 0.66790619 0.23439652
0.91409398 0.91489965 0.23596050
0.91159409 0.66669070 0.23546915
0.66427470 0.91401821 0.23603933
0.16467193 0.16294957 0.23664645
0.91265224 0.41432453 0.23651807
0.91462650 0.16390519 0.23622363
0.66562499 0.41387039 0.23587561
0.41459392 0.91385358 0.23616555
0.41522828 0.66534562 0.23593765
0.16456406 0.91459210 0.23587352
0.66423599 0.66422875 0.23621820
0.51622676 0.36654648 0.31803263
0.42346631 0.52921285 0.31417186
0.25080910 0.45763237 0.32031431
0.09284429 0.56724050 0.31874614
0.41992751 0.44407691 0.32101747
0.15746783 0.46626860 0.31881880
0.56610940 0.44663058 0.40318588
0.30795561 0.57445384 0.41201051
0.43908743 0.44407639 0.41352487
position of ions in cartesian coordinates (Angst):
11.04403007 6.38471319 29.04880968
9.65973494 8.78284237 29.04452649
8.27614300 6.38582792 29.04990786
6.88830195 8.78547434 29.04122090
12.43214635 3.98252822 0.00521868
11.04570586 1.58469092 29.04879690
9.66112696 3.98258016 29.04475600
2.73204360 1.58551224 0.00717769
15.20178903 8.78659849 29.04187284
13.81488532 6.38353143 29.05119721
12.43120036 8.78372024 29.04403463
5.50199366 6.38537982 29.04842154
8.27589100 1.58129639 29.04722604
6.88814197 3.98189279 29.04671181
5.50021810 1.58143744 0.00328902
4.11399052 3.98178669 0.00415014
12.43109034 7.17945082 2.29253067
11.04830536 4.78150109 2.29421455
9.66234082 7.18119120 2.29850559
13.82262239 4.77791319 2.31132235
11.04507924 9.58082024 2.29351438
4.11990263 2.38653898 2.31931322
8.27909712 9.58362984 2.29037876
12.44639470 2.38722366 2.31019337
8.27682126 4.77934055 2.28541138
6.89076281 7.18380934 2.28593810
5.50194457 4.77949456 2.29393274
15.20233214 7.17914098 2.28630212
9.66482047 2.38182481 2.29367069
13.81777037 9.58493680 2.29171372
6.88328287 2.38180446 2.29317970
16.59330457 9.58989782 2.28471005
5.49374499 3.18430762 4.56972951
4.12012233 5.57953196 4.56080461
2.74992304 3.18882112 4.60663363
12.42985894 5.57755961 4.55733285
6.88894586 0.78161330 4.55463155
11.04988715 7.97886498 4.55289771
4.11563630 0.77349539 4.56104923
13.82240505 7.98521073 4.54201816
9.66332758 5.57166868 4.55477856
8.28002750 3.16990964 4.53695926
6.89723847 5.58817373 4.53256334
11.05723732 3.17387584 4.55361094
8.27385852 7.98535639 4.54766101
1.35218216 0.78603528 4.55533985
5.50149534 7.99590848 4.52896288
9.66620857 0.78192515 4.55413505
6.89339871 3.97415203 6.77932775
5.50024188 1.55744810 6.85772771
4.08940216 3.99420868 6.92782305
8.27943731 1.56571915 6.86429792
5.51437972 6.41292586 6.80978397
15.20616841 8.78444266 6.85522136
13.80251855 6.40125529 6.84094646
12.43156090 8.77597948 6.85751156
2.72900391 1.56456629 6.87514986
12.41527098 3.97815222 6.87142011
11.04897239 1.57374171 6.86286592
9.67398715 3.97379178 6.85275510
9.66246254 8.77439878 6.86117856
8.29190425 6.38834046 6.85455751
6.89450052 8.78148971 6.85269438
11.04643642 6.37761679 6.86270817
7.75528625 3.51940952 9.23961459
7.62859329 5.08125665 9.12744992
5.31755734 4.39397404 9.30590290
4.17382450 5.44638054 9.26034378
7.11741217 4.26382079 9.32633139
4.33056656 4.47689512 9.26245473
8.75227226 4.28833995 11.71352179
6.59872891 5.51563968 11.96989856
7.32983340 4.26381580 12.01389437
--------------------------------------------------------------------------------------------------------
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 4690 (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 : 9000
total energy-change (2. order) : 0.4215433E+04 (-0.2537981E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.341909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010427 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64179892
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400664.98393081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12405974
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00201927
eigenvalues EBANDS = 2463.21706497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.43313601 eV
energy without entropy = 4215.43515527 energy(sigma->0) = 4215.43380909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321608E+04 (-0.3927490E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.341909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010427 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64179892
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400664.98393081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12405974
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00167804
eigenvalues EBANDS = -1858.39155170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.17513944 eV
energy without entropy = -106.17346140 energy(sigma->0) = -106.17458010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.3212506E+03 (-0.3001776E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.341909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010427 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64179892
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400664.98393081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12405974
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00981213
eigenvalues EBANDS = -2179.65359888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42569644 eV
energy without entropy = -427.43550857 energy(sigma->0) = -427.42896715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8510203E+01 (-0.8410881E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.341909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010427 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64179892
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400664.98393081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12405974
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186720
eigenvalues EBANDS = -2188.16585736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.93589986 eV
energy without entropy = -435.94776706 energy(sigma->0) = -435.93985559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2905507E+00 (-0.2897525E+00)
number of electron 674.0000008 magnetization 69.8724715
augmentation part 188.3606420 magnetization 53.6383979
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.341909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99159E+01 rms(broyden)= 0.99155E+01
rms(prec ) = 0.99915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64179892
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400664.98393081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12405974
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01188120
eigenvalues EBANDS = -2188.45642209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.22645058 eV
energy without entropy = -436.23833179 energy(sigma->0) = -436.23041098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.4731543E+02 (-0.1106061E+02)
number of electron 674.0000009 magnetization 67.0805256
augmentation part 199.3607637 magnetization 50.5056599
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.796257 electrons x Angstroem
Tr[quadrupol] -14392.648777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018549 eV
added-field ion interaction 37.765671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71752E+01 rms(broyden)= 0.71746E+01
rms(prec ) = 0.76702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.39934798
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -399809.91787554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61459045
PAW double counting = 52044.44128913 -50336.17793390
entropy T*S EENTRO = 0.01806249
eigenvalues EBANDS = -2948.87273750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91101814 eV
energy without entropy = -388.92908062 energy(sigma->0) = -388.91703897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.3886235E+03 (-0.4121315E+02)
number of electron 674.0000008 magnetization 65.5126244
augmentation part 182.1223463 magnetization 47.4530808
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.227114 electrons x Angstroem
Tr[quadrupol] -14404.507136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.134428 eV
added-field ion interaction -239.607518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14583E+02 rms(broyden)= 0.14583E+02
rms(prec ) = 0.19538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.0747 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.91027929
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400655.43451551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80581313
PAW double counting = 56000.36929156 -54325.56523525
entropy T*S EENTRO = 0.00076500
eigenvalues EBANDS = -2172.20514189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.53450492 eV
energy without entropy = -777.53526992 energy(sigma->0) = -777.53475992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) : 0.2805242E+03 (-0.1112649E+02)
number of electron 674.0000008 magnetization 62.7410972
augmentation part 196.1169198 magnetization 50.3646994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.421822 electrons x Angstroem
Tr[quadrupol] -14408.219540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.171588 eV
added-field ion interaction 93.187098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90718E+01 rms(broyden)= 0.90715E+01
rms(prec ) = 0.10274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
1.4050 0.3289 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.66773508
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400382.45228985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95573523
PAW double counting = 57943.28927575 -56292.90416519
entropy T*S EENTRO = -0.02337400
eigenvalues EBANDS = -2474.12742566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.01026988 eV
energy without entropy = -496.98689588 energy(sigma->0) = -497.00247855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.8231583E+02 (-0.6653873E+01)
number of electron 674.0000009 magnetization 60.3426072
augmentation part 200.8011358 magnetization 48.5428627
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.269657 electrons x Angstroem
Tr[quadrupol] -14386.284579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002127 eV
added-field ion interaction -11.984988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55603E+01 rms(broyden)= 0.55601E+01
rms(prec ) = 0.73140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.6918 0.6327 0.3827 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.66511011
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -399765.76634427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32802022
PAW double counting = 60628.23045766 -59006.87048351
entropy T*S EENTRO = -0.00862789
eigenvalues EBANDS = -2878.85680790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69443683 eV
energy without entropy = -414.68580894 energy(sigma->0) = -414.69156087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.1831089E+02 (-0.4089412E+01)
number of electron 674.0000009 magnetization 58.5787329
augmentation part 199.9526356 magnetization 43.8805135
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.369963 electrons x Angstroem
Tr[quadrupol] -14411.424722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164318 eV
added-field ion interaction -91.191668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42533E+01 rms(broyden)= 0.42527E+01
rms(prec ) = 0.61069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.8404 0.6133 0.5245 0.3688 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.29623917
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400408.22822642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00389220
PAW double counting = 61096.18924822 -59467.73625999
entropy T*S EENTRO = -0.02217379
eigenvalues EBANDS = -2146.47050686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.38354872 eV
energy without entropy = -396.36137492 energy(sigma->0) = -396.37615745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) : 0.2871988E+01 (-0.2494944E+01)
number of electron 674.0000009 magnetization 56.8849119
augmentation part 199.2985131 magnetization 41.0569994
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.589472 electrons x Angstroem
Tr[quadrupol] -14424.105885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010166 eV
added-field ion interaction -24.440540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47491E+01 rms(broyden)= 0.47488E+01
rms(prec ) = 0.60482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.1386 0.7246 0.4310 0.4310 0.1279 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.20151991
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400628.14697863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52506581
PAW double counting = 61568.55439762 -59941.73686250
entropy T*S EENTRO = -0.01039636
eigenvalues EBANDS = -1991.48254558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.51156098 eV
energy without entropy = -393.50116462 energy(sigma->0) = -393.50809553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.1699764E+02 (-0.7741207E+00)
number of electron 674.0000009 magnetization 55.8993752
augmentation part 200.3983989 magnetization 39.7885370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.038103 electrons x Angstroem
Tr[quadrupol] -14416.264362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.693498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30101E+01 rms(broyden)= 0.30093E+01
rms(prec ) = 0.38329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0720 0.6170 0.6170 0.3845 0.3845 0.1269 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34568075
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400440.47159219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03529835
PAW double counting = 62289.75553939 -60671.99251764
entropy T*S EENTRO = 0.01028005
eigenvalues EBANDS = -2178.78084991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51392245 eV
energy without entropy = -376.52420250 energy(sigma->0) = -376.51734913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.5614975E+00 (-0.3307330E+00)
number of electron 674.0000009 magnetization 55.2584048
augmentation part 200.8266105 magnetization 39.2216716
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.236099 electrons x Angstroem
Tr[quadrupol] -14411.303233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction 7.675785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24670E+01 rms(broyden)= 0.24669E+01
rms(prec ) = 0.32058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
2.0911 0.5921 0.4817 0.4817 0.4068 0.4068 0.1272 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32637949
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400326.46826337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37379658
PAW double counting = 62116.65611438 -60497.91434323
entropy T*S EENTRO = 0.00038658
eigenvalues EBANDS = -2297.51073410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.95242490 eV
energy without entropy = -375.95281148 energy(sigma->0) = -375.95255376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.1460611E+01 (-0.1384503E+00)
number of electron 674.0000009 magnetization 53.8495498
augmentation part 200.9122867 magnetization 38.1787771
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.258798 electrons x Angstroem
Tr[quadrupol] -14408.198367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001959 eV
added-field ion interaction 6.869442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16640E+01 rms(broyden)= 0.16639E+01
rms(prec ) = 0.20234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.1360 0.7119 0.7119 0.6172 0.4169 0.4169 0.1271 0.2404 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.51970843
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400266.68488464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80152397
PAW double counting = 62134.48971871 -60515.98508586
entropy T*S EENTRO = -0.01351893
eigenvalues EBANDS = -2353.20351451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49181407 eV
energy without entropy = -374.47829514 energy(sigma->0) = -374.48730776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.2541412E+01 (-0.1303877E+00)
number of electron 674.0000009 magnetization 52.0739335
augmentation part 201.0419913 magnetization 36.2925443
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.336369 electrons x Angstroem
Tr[quadrupol] -14402.876945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003310 eV
added-field ion interaction 7.924851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12167E+01 rms(broyden)= 0.12166E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.1114 0.8722 0.8722 0.5449 0.5449 0.3657 0.3657 0.1271 0.2372 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57376604
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400160.52225834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.82863896
PAW double counting = 62219.56365613 -60601.98606025
entropy T*S EENTRO = -0.00692295
eigenvalues EBANDS = -2459.06828430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.03322595 eV
energy without entropy = -377.02630300 energy(sigma->0) = -377.03091830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.5106116E+01 (-0.1119733E+00)
number of electron 674.0000009 magnetization 49.2746462
augmentation part 201.0218825 magnetization 33.8691925
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.432366 electrons x Angstroem
Tr[quadrupol] -14401.129407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005469 eV
added-field ion interaction 24.376718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13383E+01 rms(broyden)= 0.13383E+01
rms(prec ) = 0.16070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
1.9675 1.1141 1.1141 0.6517 0.6517 0.3646 0.3646 0.3670 0.1271 0.2489
0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.02347453
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400123.87667030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.90744174
PAW double counting = 62165.00043731 -60546.03697432
entropy T*S EENTRO = -0.01222962
eigenvalues EBANDS = -2515.72906017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.13934208 eV
energy without entropy = -382.12711246 energy(sigma->0) = -382.13526554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.5211512E+01 (-0.1924669E+00)
number of electron 674.0000009 magnetization 46.8521795
augmentation part 200.6492367 magnetization 32.0183437
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.547942 electrons x Angstroem
Tr[quadrupol] -14401.522419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008784 eV
added-field ion interaction 37.432313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10203E+01 rms(broyden)= 0.10203E+01
rms(prec ) = 0.11435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.8017 1.8017 0.9858 0.6796 0.6796 0.5780 0.3647 0.3647 0.1271 0.2546
0.2257 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.07575436
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400139.56213674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84700499
PAW double counting = 62039.36195186 -60417.32971801
entropy T*S EENTRO = -0.00390548
eigenvalues EBANDS = -2518.32404384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.35085411 eV
energy without entropy = -387.34694864 energy(sigma->0) = -387.34955229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.3592354E+01 (-0.9496091E-01)
number of electron 674.0000009 magnetization 44.7381791
augmentation part 200.4915715 magnetization 30.3129858
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.706706 electrons x Angstroem
Tr[quadrupol] -14400.568170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014611 eV
added-field ion interaction 31.409794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69086E+00 rms(broyden)= 0.69084E+00
rms(prec ) = 0.73001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
1.9690 1.9690 0.8819 0.6643 0.6643 0.6770 0.3784 0.3784 0.3796 0.1271
0.2404 0.2404 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.04740881
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400139.69232637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.34985158
PAW double counting = 62024.79823791 -60401.86645633
entropy T*S EENTRO = -0.00998118
eigenvalues EBANDS = -2514.15418130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.94320811 eV
energy without entropy = -390.93322693 energy(sigma->0) = -390.93988105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3160849E+01 (-0.4883971E-01)
number of electron 674.0000009 magnetization 41.5517025
augmentation part 200.4854808 magnetization 27.7552382
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.757057 electrons x Angstroem
Tr[quadrupol] -14400.210645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016767 eV
added-field ion interaction 42.682764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65932E+00 rms(broyden)= 0.65931E+00
rms(prec ) = 0.73471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.1326 2.1326 0.8516 0.8516 0.6956 0.6956 0.6802 0.3812 0.3812 0.1271
0.3162 0.2474 0.2259 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.31822269
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400122.71973715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.03456900
PAW double counting = 62053.44676734 -60430.81379346
entropy T*S EENTRO = -0.01382501
eigenvalues EBANDS = -2542.94049963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10405746 eV
energy without entropy = -394.09023245 energy(sigma->0) = -394.09944912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.3681112E+01 (-0.1012862E+00)
number of electron 674.0000009 magnetization 38.2072963
augmentation part 200.4963302 magnetization 25.5013994
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.769981 electrons x Angstroem
Tr[quadrupol] -14399.793199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017345 eV
added-field ion interaction 48.006088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72193E+00 rms(broyden)= 0.72192E+00
rms(prec ) = 0.84799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.2843 2.2843 1.0500 1.0500 0.6852 0.6852 0.6348 0.3730 0.3730 0.4210
0.1271 0.2967 0.2436 0.2249 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.64096912
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400108.49319284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.50609782
PAW double counting = 62048.77460096 -60426.35612642
entropy T*S EENTRO = -0.01749482
eigenvalues EBANDS = -2563.42426253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.78516995 eV
energy without entropy = -397.76767513 energy(sigma->0) = -397.77933835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.2981302E+01 (-0.1089748E+00)
number of electron 674.0000009 magnetization 35.0148624
augmentation part 200.4260581 magnetization 23.6405856
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.771335 electrons x Angstroem
Tr[quadrupol] -14400.004844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017406 eV
added-field ion interaction 45.789112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68538E+00 rms(broyden)= 0.68537E+00
rms(prec ) = 0.78908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.4819 2.4819 1.2264 1.2264 0.6665 0.6665 0.6131 0.6131 0.3738 0.3738
0.1271 0.3227 0.1821 0.2414 0.2340 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.42393213
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400113.37777739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44140191
PAW double counting = 62012.48399125 -60389.92664363
entropy T*S EENTRO = -0.01768381
eigenvalues EBANDS = -2557.37793127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76647205 eV
energy without entropy = -400.74878824 energy(sigma->0) = -400.76057744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.2767903E+01 (-0.8804868E-01)
number of electron 674.0000009 magnetization 29.3254499
augmentation part 200.3371171 magnetization 19.1089803
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.710058 electrons x Angstroem
Tr[quadrupol] -14400.724049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014750 eV
added-field ion interaction 42.151494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57726E+00 rms(broyden)= 0.57725E+00
rms(prec ) = 0.66018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
3.7377 2.4020 1.3813 1.3813 0.6703 0.6703 0.6902 0.6902 0.3759 0.3759
0.4329 0.1271 0.2988 0.2461 0.2261 0.1821 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.78896981
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400128.16299285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.33536635
PAW double counting = 61945.33943641 -60322.38806543
entropy T*S EENTRO = -0.01537982
eigenvalues EBANDS = -2540.01594810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53437486 eV
energy without entropy = -403.51899505 energy(sigma->0) = -403.52924826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12934
total energy-change (2. order) :-0.4165231E+01 (-0.1970581E+00)
number of electron 674.0000009 magnetization 25.9942585
augmentation part 200.1183278 magnetization 18.0442871
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.509743 electrons x Angstroem
Tr[quadrupol] -14402.011762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007602 eV
added-field ion interaction 21.134809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60727E+00 rms(broyden)= 0.60725E+00
rms(prec ) = 0.71030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
4.5068 2.5066 1.4364 1.4364 0.6770 0.6770 0.6968 0.6968 0.5550 0.3763
0.3763 0.1271 0.2954 0.2954 0.2411 0.2275 0.1821 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.77943246
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400165.49267996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18760901
PAW double counting = 61819.54901295 -60195.89742043
entropy T*S EENTRO = -0.02149346
eigenvalues EBANDS = -2483.38830566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.69960634 eV
energy without entropy = -407.67811288 energy(sigma->0) = -407.69244186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.2062357E+01 (-0.6603742E-01)
number of electron 674.0000009 magnetization 24.9982024
augmentation part 200.0044395 magnetization 18.6337960
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.312529 electrons x Angstroem
Tr[quadrupol] -14403.637311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002857 eV
added-field ion interaction 12.025513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64313E+00 rms(broyden)= 0.64312E+00
rms(prec ) = 0.77155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
4.4880 2.4887 1.4312 1.4312 0.6763 0.6763 0.6995 0.6995 0.5543 0.3763
0.3763 0.1271 0.3035 0.2901 0.2419 0.2273 0.1821 0.1925 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67488098
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400195.61051078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59183547
PAW double counting = 61730.96755707 -60106.88875522
entropy T*S EENTRO = -0.02211655
eigenvalues EBANDS = -2445.05909280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76196308 eV
energy without entropy = -409.73984654 energy(sigma->0) = -409.75459090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.2774618E+00 (-0.7706052E-02)
number of electron 674.0000009 magnetization 24.1548669
augmentation part 199.9799015 magnetization 18.2413613
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.276676 electrons x Angstroem
Tr[quadrupol] -14404.955183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002239 eV
added-field ion interaction 22.202933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60104E+00 rms(broyden)= 0.60104E+00
rms(prec ) = 0.71247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
4.4768 2.4801 1.4275 1.4275 0.6764 0.6764 0.7033 0.7033 0.5627 0.3762
0.3762 0.2738 0.3040 0.2946 0.1271 0.2418 0.2274 0.1821 0.1922 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.85291899
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400207.17065669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36828028
PAW double counting = 61703.25929653 -60079.07103436
entropy T*S EENTRO = -0.02290006
eigenvalues EBANDS = -2443.83956831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03942487 eV
energy without entropy = -410.01652481 energy(sigma->0) = -410.03179151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.4679437E+00 (-0.4569159E-02)
number of electron 674.0000009 magnetization 23.8966812
augmentation part 199.9667401 magnetization 18.4138677
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.204936 electrons x Angstroem
Tr[quadrupol] -14405.110759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction 11.554272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62119E+00 rms(broyden)= 0.62119E+00
rms(prec ) = 0.74113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.4549 2.4650 1.4189 1.4189 0.7768 0.6774 0.6774 0.7074 0.7074 0.5726
0.3764 0.3764 0.1271 0.2985 0.2933 0.2309 0.2309 0.2414 0.2272 0.1821
0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.20526844
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400215.72827431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96788977
PAW double counting = 61685.59347351 -60061.38758480
entropy T*S EENTRO = -0.02074493
eigenvalues EBANDS = -2424.72163501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50736859 eV
energy without entropy = -410.48662366 energy(sigma->0) = -410.50045361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.2888832E-01 (-0.9295048E-03)
number of electron 674.0000009 magnetization 25.9961594
augmentation part 199.9638748 magnetization 20.6418505
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.177944 electrons x Angstroem
Tr[quadrupol] -14405.138073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000926 eV
added-field ion interaction 7.908787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62746E+00 rms(broyden)= 0.62746E+00
rms(prec ) = 0.75176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
4.4751 2.2328 2.3990 1.3967 1.3967 0.6821 0.6821 0.7034 0.7034 0.5787
0.5787 0.3752 0.3752 0.4250 0.1271 0.3029 0.2621 0.2433 0.2267 0.1821
0.1934 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.56008592
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400218.16176378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95768489
PAW double counting = 61680.91681014 -60056.71178701
entropy T*S EENTRO = -0.02003199
eigenvalues EBANDS = -2418.66149383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53625691 eV
energy without entropy = -410.51622492 energy(sigma->0) = -410.52957958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12829
total energy-change (2. order) : 0.5214855E+00 (-0.8164105E-02)
number of electron 674.0000009 magnetization 30.6100241
augmentation part 199.9968908 magnetization 24.1301412
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.280159 electrons x Angstroem
Tr[quadrupol] -14404.152612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002296 eV
added-field ion interaction 23.318332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71436E+00 rms(broyden)= 0.71436E+00
rms(prec ) = 0.89675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
5.1453 4.8775 2.3787 1.3884 1.3884 0.9050 0.9050 0.6765 0.6765 0.6649
0.6649 0.4574 0.3757 0.3757 0.1271 0.3088 0.3088 0.2454 0.2454 0.2258
0.1821 0.1938 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.96826169
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400196.74460614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61406457
PAW double counting = 61724.51996207 -60100.47388910
entropy T*S EENTRO = -0.02026641
eigenvalues EBANDS = -2455.46253683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01477138 eV
energy without entropy = -409.99450497 energy(sigma->0) = -410.00801591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15530
total energy-change (2. order) : 0.9373915E+00 (-0.2926508E-01)
number of electron 674.0000009 magnetization 32.2948882
augmentation part 200.0616489 magnetization 23.3721019
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.344335 electrons x Angstroem
Tr[quadrupol] -14401.127490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003469 eV
added-field ion interaction 20.440931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94932E+00 rms(broyden)= 0.94931E+00
rms(prec ) = 0.12686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
6.4210 4.8533 2.4119 1.3996 1.3996 0.9013 0.9013 0.6750 0.6750 0.6613
0.6613 0.4973 0.3757 0.3757 0.1271 0.2976 0.2976 0.2538 0.2538 0.2383
0.2275 0.1821 0.1938 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08968781
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400161.49329065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29025118
PAW double counting = 61792.36715086 -60168.57542398
entropy T*S EENTRO = -0.02641484
eigenvalues EBANDS = -2488.31357897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07737984 eV
energy without entropy = -409.05096499 energy(sigma->0) = -409.06857489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) : 0.9193379E+00 (-0.2797743E-02)
number of electron 674.0000009 magnetization 28.5378636
augmentation part 200.0528144 magnetization 18.8902206
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.376123 electrons x Angstroem
Tr[quadrupol] -14400.494945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004139 eV
added-field ion interaction 17.839113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93223E+00 rms(broyden)= 0.93223E+00
rms(prec ) = 0.12420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
5.2648 4.4082 2.3707 1.3920 1.3920 0.7241 0.9436 0.9436 0.6752 0.6752
0.6539 0.6539 0.5233 0.3756 0.3756 0.1271 0.3157 0.3157 0.2875 0.2519
0.2438 0.2264 0.1821 0.1938 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.48720005
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400155.68217697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27782384
PAW double counting = 61807.34721165 -60183.48865038
entropy T*S EENTRO = -0.01696424
eigenvalues EBANDS = -2491.66672462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15804191 eV
energy without entropy = -408.14107767 energy(sigma->0) = -408.15238716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13850
total energy-change (2. order) :-0.1272909E+01 (-0.1339459E-01)
number of electron 674.0000009 magnetization 25.0406961
augmentation part 200.0417411 magnetization 17.2243175
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.241845 electrons x Angstroem
Tr[quadrupol] -14401.610477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction 10.027311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10593E+01 rms(broyden)= 0.10593E+01
rms(prec ) = 0.14107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
5.4906 2.5361 2.5361 2.3804 1.3961 1.3961 0.9707 0.9707 0.6746 0.6746
0.6443 0.6443 0.5424 0.3755 0.3755 0.1271 0.3292 0.3292 0.2980 0.2511
0.2445 0.2263 0.1821 0.1937 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67782575
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400173.21334970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08761093
PAW double counting = 61770.57126259 -60146.75845932
entropy T*S EENTRO = -0.03391476
eigenvalues EBANDS = -2466.34616543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43095120 eV
energy without entropy = -409.39703644 energy(sigma->0) = -409.41964628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13427
total energy-change (2. order) :-0.4288295E+00 (-0.1042188E-01)
number of electron 674.0000009 magnetization 26.5795231
augmentation part 199.9900859 magnetization 20.5486395
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.116213 electrons x Angstroem
Tr[quadrupol] -14402.937264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 4.471650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11033E+01 rms(broyden)= 0.11033E+01
rms(prec ) = 0.14749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
5.5073 4.6672 2.3517 1.3910 1.3910 0.9627 0.9627 0.7710 0.7710 0.6752
0.6752 0.6410 0.6410 0.5650 0.3755 0.3755 0.1271 0.3281 0.3281 0.2976
0.2483 0.2458 0.2263 0.1937 0.1821 0.1656 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12348080
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400194.10614319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69240648
PAW double counting = 61730.91582095 -60106.95133664
entropy T*S EENTRO = -0.01807550
eigenvalues EBANDS = -2440.10017230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85978065 eV
energy without entropy = -409.84170515 energy(sigma->0) = -409.85375549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) : 0.8385040E+00 (-0.1351919E-02)
number of electron 674.0000009 magnetization 29.6224742
augmentation part 200.0157222 magnetization 22.8472681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.152849 electrons x Angstroem
Tr[quadrupol] -14402.473193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000683 eV
added-field ion interaction 5.425282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E+01 rms(broyden)= 0.11077E+01
rms(prec ) = 0.14755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
6.7877 5.4448 2.3644 1.3961 1.3961 1.0790 1.0790 0.9668 0.9668 0.6750
0.6750 0.6277 0.6277 0.5902 0.3755 0.3755 0.3352 0.3352 0.1271 0.2993
0.2510 0.2446 0.2263 0.1929 0.1821 0.1856 0.1652 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07682376
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400186.47448092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.59418488
PAW double counting = 61745.80521440 -60122.01587533
entropy T*S EENTRO = -0.03057317
eigenvalues EBANDS = -2448.56080899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02127662 eV
energy without entropy = -408.99070346 energy(sigma->0) = -409.01108557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) : 0.5694011E+00 (-0.4136602E-02)
number of electron 674.0000009 magnetization 39.2749391
augmentation part 200.0365177 magnetization 30.7907508
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.207642 electrons x Angstroem
Tr[quadrupol] -14401.750915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001261 eV
added-field ion interaction 7.370134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10437E+01
rms(prec ) = 0.13940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
15.8016 5.9957 2.4192 1.4939 1.4939 1.4510 1.4510 0.9840 0.9840 0.6736
0.6736 0.6355 0.6355 0.5606 0.5606 0.3755 0.3755 0.3762 0.1271 0.3076
0.3001 0.2610 0.2455 0.2455 0.2262 0.1821 0.1938 0.1654 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02109810
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400177.37981350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27939277
PAW double counting = 61761.75795423 -60138.05525379
entropy T*S EENTRO = -0.03335342
eigenvalues EBANDS = -2459.62613868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45187553 eV
energy without entropy = -408.41852211 energy(sigma->0) = -408.44075773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16331
total energy-change (2. order) : 0.1112270E+01 (-0.4708449E-01)
number of electron 674.0000009 magnetization 28.8900507
augmentation part 199.9403635 magnetization 18.0405193
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.272960 electrons x Angstroem
Tr[quadrupol] -14400.976838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002180 eV
added-field ion interaction 9.688557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11135E+01 rms(broyden)= 0.11135E+01
rms(prec ) = 0.13342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
9.7434 6.6829 2.3166 1.5016 1.5016 1.4158 1.4158 0.9394 0.9394 0.6739
0.6739 0.6271 0.6271 0.5930 0.5930 0.2871 0.3755 0.3755 0.3673 0.1271
0.3066 0.2973 0.2521 0.2454 0.2444 0.2262 0.1821 0.1939 0.1653 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.33860295
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400175.14391806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.11945537
PAW double counting = 61788.66363264 -60165.03808001
entropy T*S EENTRO = -0.00667702
eigenvalues EBANDS = -2464.85685970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33960507 eV
energy without entropy = -407.33292805 energy(sigma->0) = -407.33737940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15675
total energy-change (2. order) :-0.2947185E+01 (-0.3788298E-01)
number of electron 674.0000009 magnetization 20.6913183
augmentation part 199.9595150 magnetization 12.4479864
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.076345 electrons x Angstroem
Tr[quadrupol] -14404.274124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 1.798685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85552E+00 rms(broyden)= 0.85551E+00
rms(prec ) = 0.10862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
8.5715 6.1017 2.2650 1.6100 1.6100 1.2053 1.2545 1.2545 0.9100 0.9100
0.6736 0.6736 0.7008 0.6242 0.6242 0.6189 0.3755 0.3755 0.3725 0.1271
0.3128 0.3128 0.2815 0.2463 0.2463 0.2262 0.2229 0.1821 0.1939 0.1653
0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45074000
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400217.75126272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34023113
PAW double counting = 61712.77085028 -60088.92024514
entropy T*S EENTRO = -0.02413250
eigenvalues EBANDS = -2413.73720994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28679012 eV
energy without entropy = -410.26265763 energy(sigma->0) = -410.27874596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16475
total energy-change (2. order) :-0.1553640E+01 (-0.4793181E-01)
number of electron 674.0000009 magnetization 10.6372401
augmentation part 199.8797027 magnetization 5.9814904
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.174866 electrons x Angstroem
Tr[quadrupol] -14408.824655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000895 eV
added-field ion interaction -2.554640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70098E+00 rms(broyden)= 0.70095E+00
rms(prec ) = 0.80452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
10.9151 3.4602 3.4602 2.2404 1.6626 1.6626 1.1091 1.1091 0.9443 0.9443
0.6734 0.6734 0.6682 0.6682 0.6483 0.6483 0.4567 0.3755 0.3755 0.3502
0.1271 0.3133 0.2928 0.2474 0.2474 0.2263 0.2362 0.1939 0.1821 0.1653
0.1840 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09669123
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400282.42449573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30637616
PAW double counting = 61630.58302740 -60006.63170015
entropy T*S EENTRO = -0.01712401
eigenvalues EBANDS = -2344.33744357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84042991 eV
energy without entropy = -411.82330589 energy(sigma->0) = -411.83472190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16327
total energy-change (2. order) :-0.2498663E+01 (-0.4798886E-01)
number of electron 674.0000009 magnetization 4.2336258
augmentation part 199.8111738 magnetization 2.7006323
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.474716 electrons x Angstroem
Tr[quadrupol] -14413.918997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006593 eV
added-field ion interaction -8.351552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43942E+00 rms(broyden)= 0.43932E+00
rms(prec ) = 0.45459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
13.0408 3.6649 3.6649 2.1996 1.6955 1.6955 1.0652 1.0652 0.9819 0.9819
0.6738 0.6738 0.7051 0.7051 0.6435 0.6435 0.5485 0.3755 0.3755 0.1271
0.3510 0.3426 0.2944 0.2944 0.2468 0.2468 0.2263 0.2319 0.1939 0.1821
0.1653 0.1734 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29408067
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400347.73329497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63377679
PAW double counting = 61557.57684509 -59933.75969979
entropy T*S EENTRO = 0.01819381
eigenvalues EBANDS = -2272.95323308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33909272 eV
energy without entropy = -414.35728653 energy(sigma->0) = -414.34515733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14710
total energy-change (2. order) :-0.1579349E+01 (-0.1562540E-01)
number of electron 674.0000009 magnetization 3.9438169
augmentation part 199.3968837 magnetization 3.0710106
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.624225 electrons x Angstroem
Tr[quadrupol] -14415.308220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011400 eV
added-field ion interaction -35.193723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63927E+00 rms(broyden)= 0.63779E+00
rms(prec ) = 0.74289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
13.2265 3.6481 3.6481 2.1799 1.7040 1.7040 1.0589 1.0589 0.9887 0.9887
0.6739 0.6739 0.7124 0.7124 0.6426 0.6426 0.5465 0.3755 0.3755 0.0403
0.3547 0.3405 0.1271 0.2955 0.2955 0.2469 0.2469 0.2263 0.2325 0.1939
0.1821 0.1653 0.1731 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.44710297
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400365.15270076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06480501
PAW double counting = 61516.64229779 -59893.06689096
entropy T*S EENTRO = 0.01519133
eigenvalues EBANDS = -2228.45248550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91844136 eV
energy without entropy = -415.93363269 energy(sigma->0) = -415.92350514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) : 0.5029637E+00 (-0.7575258E-03)
number of electron 674.0000009 magnetization 4.1384124
augmentation part 199.2674973 magnetization 3.5059108
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.609961 electrons x Angstroem
Tr[quadrupol] -14414.892840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010884 eV
added-field ion interaction -47.128780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73653E+00 rms(broyden)= 0.73629E+00
rms(prec ) = 0.86507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
13.4691 3.6144 3.6144 2.1552 1.7343 1.7343 1.0563 1.0563 0.9752 0.9752
0.6739 0.6739 0.7197 0.7197 0.6399 0.6399 0.5472 0.3755 0.3755 0.3564
0.3384 0.0568 0.0568 0.1271 0.2962 0.2962 0.2469 0.2469 0.2263 0.2329
0.1939 0.1821 0.1653 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.51256114
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400370.29073609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60123401
PAW double counting = 61517.25394545 -59893.69139146
entropy T*S EENTRO = 0.02197387
eigenvalues EBANDS = -2211.40730334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41547766 eV
energy without entropy = -415.43745153 energy(sigma->0) = -415.42280229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) : 0.1114974E+00 (-0.5735508E-03)
number of electron 674.0000009 magnetization 4.3591154
augmentation part 199.2792792 magnetization 3.5712102
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.597793 electrons x Angstroem
Tr[quadrupol] -14414.808297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010455 eV
added-field ion interaction -51.539330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72159E+00 rms(broyden)= 0.72157E+00
rms(prec ) = 0.84600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
13.3922 3.6073 3.6073 2.1242 1.7395 1.7395 1.0615 1.0615 0.9741 0.9741
0.6738 0.6738 0.7202 0.7202 0.6495 0.6495 0.5424 0.2164 0.3755 0.3755
0.3564 0.3350 0.1271 0.3000 0.2918 0.2470 0.2470 0.2263 0.2336 0.1400
0.1400 0.1939 0.1821 0.1653 0.1742 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.10244049
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400373.57512661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74230754
PAW double counting = 61525.68904067 -59902.17398769
entropy T*S EENTRO = 0.02050354
eigenvalues EBANDS = -2203.69339692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30398022 eV
energy without entropy = -415.32448376 energy(sigma->0) = -415.31081473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) : 0.1097298E+00 (-0.7379847E-03)
number of electron 674.0000009 magnetization 3.6922023
augmentation part 199.5841359 magnetization 3.0461847
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.550578 electrons x Angstroem
Tr[quadrupol] -14414.421522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008868 eV
added-field ion interaction -50.754127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48008E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.55191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
13.9928 3.6217 3.6217 1.9745 1.8435 1.8435 1.0789 1.0789 1.0095 1.0095
0.7279 0.7279 0.6737 0.6737 0.6117 0.6117 0.5406 0.2550 0.3756 0.3756
0.3809 0.3809 0.3353 0.3353 0.1271 0.2853 0.2515 0.2427 0.2427 0.2262
0.2047 0.2047 0.1939 0.1821 0.1653 0.1730 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.88923016
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400367.26756151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71488233
PAW double counting = 61536.82700196 -59913.40291875
entropy T*S EENTRO = 0.00445461
eigenvalues EBANDS = -2210.54357793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19425038 eV
energy without entropy = -415.19870498 energy(sigma->0) = -415.19573525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14305
total energy-change (2. order) :-0.8277509E+00 (-0.2382160E-02)
number of electron 674.0000009 magnetization 3.7858029
augmentation part 199.1707566 magnetization 3.4257743
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.666805 electrons x Angstroem
Tr[quadrupol] -14415.044488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013008 eV
added-field ion interaction -61.468325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80034E+00 rms(broyden)= 0.79979E+00
rms(prec ) = 0.95409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
15.7158 3.6474 3.6474 2.0273 2.0273 1.5534 1.3611 1.3611 0.9064 0.9064
0.9043 0.9043 0.6729 0.6729 0.6524 0.6524 0.6649 0.2844 0.5005 0.5005
0.3755 0.3755 0.3563 0.3291 0.1271 0.3045 0.2892 0.2469 0.2469 0.2263
0.2351 0.1939 0.1821 0.1653 0.1732 0.1749 0.1715 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.17089279
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400379.00592677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10972002
PAW double counting = 61555.43865129 -59932.37155075
entropy T*S EENTRO = 0.03031052
eigenvalues EBANDS = -2187.97833718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02200132 eV
energy without entropy = -416.05231184 energy(sigma->0) = -416.03210483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15426
total energy-change (2. order) : 0.1395786E+00 (-0.5325156E-02)
number of electron 674.0000009 magnetization 1.3112338
augmentation part 199.6178400 magnetization 1.7667853
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.636689 electrons x Angstroem
Tr[quadrupol] -14414.633230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011859 eV
added-field ion interaction -58.692108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53036E+00 rms(broyden)= 0.52888E+00
rms(prec ) = 0.59932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
18.1822 3.4004 3.4004 2.1436 2.1436 1.5261 1.5261 1.3805 0.9563 0.9563
0.8806 0.8806 0.6730 0.6730 0.7049 0.7049 0.5944 0.5944 0.5841 0.2822
0.3755 0.3755 0.3716 0.1271 0.3210 0.3210 0.2898 0.2699 0.2465 0.2465
0.2263 0.2355 0.1939 0.1821 0.1653 0.1732 0.1750 0.1737 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.94825822
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400352.23743396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80174898
PAW double counting = 61600.12744143 -59977.65120961
entropy T*S EENTRO = 0.01528143
eigenvalues EBANDS = -2216.47074801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88242277 eV
energy without entropy = -415.89770420 energy(sigma->0) = -415.88751658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14890
total energy-change (2. order) :-0.3467182E+00 (-0.3095205E-02)
number of electron 674.0000009 magnetization 1.4625361
augmentation part 199.6938834 magnetization 2.1923624
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.657054 electrons x Angstroem
Tr[quadrupol] -14415.181353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012630 eV
added-field ion interaction -58.609010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50181E+00 rms(broyden)= 0.50174E+00
rms(prec ) = 0.57564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
18.7232 3.3396 3.3396 2.1963 2.1963 1.6230 1.6230 1.3997 0.9634 0.9634
0.8968 0.8968 0.6733 0.6733 0.7531 0.7531 0.6495 0.6495 0.5518 0.2813
0.3755 0.3755 0.3715 0.3281 0.3281 0.1271 0.2979 0.2776 0.2776 0.2486
0.2465 0.2263 0.2353 0.1939 0.1821 0.1653 0.1731 0.1751 0.1735 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.03058517
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400347.54602496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32762681
PAW double counting = 61601.70054715 -59979.43684313
entropy T*S EENTRO = 0.00955176
eigenvalues EBANDS = -2220.89882252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22914097 eV
energy without entropy = -416.23869272 energy(sigma->0) = -416.23232489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13339
total energy-change (2. order) :-0.7516758E-02 (-0.1520735E-02)
number of electron 674.0000009 magnetization 2.0439492
augmentation part 200.0395579 magnetization 2.0183459
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.607595 electrons x Angstroem
Tr[quadrupol] -14414.864821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010800 eV
added-field ion interaction -52.384430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25775E+00 rms(broyden)= 0.25484E+00
rms(prec ) = 0.33182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
19.3477 3.3301 3.3301 2.4017 2.4017 1.5911 1.5911 1.4748 0.9791 0.9791
0.9066 0.9066 0.7882 0.7882 0.6736 0.6736 0.6486 0.6486 0.2812 0.5497
0.3755 0.3755 0.3824 0.3824 0.3619 0.1271 0.3057 0.3057 0.2922 0.1738
0.1738 0.2481 0.2460 0.2370 0.2262 0.2206 0.1939 0.1821 0.1749 0.1732
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.25699564
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400329.46528717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19836852
PAW double counting = 61611.01908003 -59988.86450516
entropy T*S EENTRO = 0.00385065
eigenvalues EBANDS = -2244.96939898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23665772 eV
energy without entropy = -416.24050838 energy(sigma->0) = -416.23794127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13320
total energy-change (2. order) :-0.3015033E+00 (-0.1460465E-02)
number of electron 674.0000009 magnetization 2.3131925
augmentation part 200.0679708 magnetization 2.1631007
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.585629 electrons x Angstroem
Tr[quadrupol] -14414.477774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010033 eV
added-field ion interaction -48.743341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22712E+00 rms(broyden)= 0.22695E+00
rms(prec ) = 0.30199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
19.9064 3.3005 3.3005 2.4853 2.4853 1.6109 1.6109 1.4855 0.9745 0.9745
0.9864 0.9864 0.7814 0.7814 0.6739 0.6739 0.6030 0.6030 0.2811 0.5592
0.4688 0.4688 0.3755 0.3755 0.3619 0.1271 0.3147 0.3147 0.2914 0.1738
0.1738 0.2718 0.2467 0.2467 0.2355 0.2263 0.1821 0.1653 0.1731 0.1750
0.1939 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.89885113
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400313.66031863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81018751
PAW double counting = 61619.48994580 -59997.45182543
entropy T*S EENTRO = 0.00215336
eigenvalues EBANDS = -2264.21139353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53816103 eV
energy without entropy = -416.54031439 energy(sigma->0) = -416.53887882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.1148681E+00 (-0.6015531E-03)
number of electron 674.0000009 magnetization 1.5330856
augmentation part 200.0847274 magnetization 1.3155016
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.573295 electrons x Angstroem
Tr[quadrupol] -14414.061920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009615 eV
added-field ion interaction -46.006236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18753E+00 rms(broyden)= 0.18751E+00
rms(prec ) = 0.24376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
20.6857 3.2214 3.2214 2.4695 2.4695 1.7324 1.7324 1.4523 1.1422 1.1422
0.9641 0.9641 0.6740 0.6740 0.7506 0.7506 0.6339 0.6339 0.5525 0.5525
0.5583 0.2811 0.3755 0.3755 0.3741 0.3356 0.3356 0.3105 0.1271 0.2859
0.2476 0.2453 0.2453 0.2263 0.2326 0.1738 0.1738 0.1939 0.1821 0.1653
0.1748 0.1734 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.63637449
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400300.33622976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61882708
PAW double counting = 61623.63570427 -60001.65292912
entropy T*S EENTRO = 0.00278037
eigenvalues EBANDS = -2280.14179520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65302911 eV
energy without entropy = -416.65580948 energy(sigma->0) = -416.65395590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.1431988E+00 (-0.7635087E-03)
number of electron 674.0000009 magnetization 1.8858984
augmentation part 200.0905039 magnetization 1.7720477
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.598939 electrons x Angstroem
Tr[quadrupol] -14414.242889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction -31.981060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10456E+00 rms(broyden)= 0.10456E+00
rms(prec ) = 0.11699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
20.9641 3.1985 3.1985 2.4493 2.4493 1.8109 1.8109 1.3671 1.2832 1.2832
0.9695 0.9695 0.8027 0.8027 0.6734 0.6734 0.6537 0.6537 0.5976 0.5976
0.2811 0.5121 0.3755 0.3755 0.3922 0.3922 0.3540 0.3104 0.1271 0.2835
0.2835 0.1738 0.1738 0.2465 0.2449 0.2449 0.2263 0.2327 0.1939 0.1821
0.1653 0.1748 0.1733 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.66067110
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400285.60688056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37617509
PAW double counting = 61619.79482560 -59997.79216974
entropy T*S EENTRO = 0.00165381
eigenvalues EBANDS = -2308.81474197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79622790 eV
energy without entropy = -416.79788171 energy(sigma->0) = -416.79677917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12513
total energy-change (2. order) :-0.3807749E+00 (-0.8426343E-03)
number of electron 674.0000009 magnetization 3.0087853
augmentation part 200.1039389 magnetization 2.7944057
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.568147 electrons x Angstroem
Tr[quadrupol] -14413.177849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009443 eV
added-field ion interaction -33.727149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91146E-01 rms(broyden)= 0.91141E-01
rms(prec ) = 0.10636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
20.0674 3.0037 3.0037 3.2622 1.9112 1.2690 1.2690 0.9055 0.9055 1.0010
1.0010 0.9399 0.9399 0.2906 0.6409 0.6409 0.5713 0.5713 0.4786 0.4786
0.4070 0.4070 0.1722 0.1722 0.1212 0.3252 0.3252 0.3312 0.2982 0.2800
0.1662 0.1690 0.1737 0.1737 0.1824 0.1938 0.2492 0.2413 0.2280 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.91563283
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400264.17780528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90120119
PAW double counting = 61630.69422564 -60008.75997791
entropy T*S EENTRO = 0.00154811
eigenvalues EBANDS = -2328.33606611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17700278 eV
energy without entropy = -417.17855089 energy(sigma->0) = -417.17751882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13586
total energy-change (2. order) :-0.4920282E-01 (-0.1632874E-02)
number of electron 674.0000009 magnetization 2.7519767
augmentation part 200.1183474 magnetization 2.2783534
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.500526 electrons x Angstroem
Tr[quadrupol] -14412.145370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007329 eV
added-field ion interaction -22.246047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16229E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.20973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
20.6394 3.0197 3.0197 3.2490 2.1259 1.4038 1.4038 0.9698 0.9698 1.0638
1.0638 0.2920 0.8635 0.8635 0.6733 0.6733 0.5575 0.5575 0.4914 0.4914
0.3935 0.3935 0.1723 0.1723 0.3244 0.3244 0.3161 0.3161 0.2798 0.1510
0.1669 0.1669 0.1725 0.1725 0.1841 0.1939 0.2278 0.2442 0.2442 0.2380
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.39884874
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400234.50178829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75671270
PAW double counting = 61651.96520280 -60030.13596872
entropy T*S EENTRO = 0.00258523
eigenvalues EBANDS = -2369.29603682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22620560 eV
energy without entropy = -417.22879083 energy(sigma->0) = -417.22706734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) : 0.5869312E-01 (-0.5903923E-03)
number of electron 674.0000009 magnetization 2.7802325
augmentation part 200.1111907 magnetization 2.3200921
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.517637 electrons x Angstroem
Tr[quadrupol] -14412.042182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007839 eV
added-field ion interaction -26.095433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15622E+00 rms(broyden)= 0.15621E+00
rms(prec ) = 0.20653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
20.6640 2.9279 2.9279 3.2438 2.0849 1.5929 1.5929 1.0360 1.0360 1.1010
1.1010 0.2944 0.7454 0.7454 0.6816 0.6816 0.6465 0.6465 0.5906 0.5906
0.4890 0.3851 0.3851 0.1732 0.1732 0.3666 0.1210 0.3239 0.3239 0.2932
0.2932 0.2807 0.1658 0.1688 0.1738 0.1738 0.1825 0.1938 0.2492 0.2414
0.2280 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54895372
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400234.98085865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77088277
PAW double counting = 61643.97979891 -60022.15924766
entropy T*S EENTRO = 0.00254092
eigenvalues EBANDS = -2364.91382126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16751248 eV
energy without entropy = -417.17005341 energy(sigma->0) = -417.16835946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) : 0.1838984E-01 (-0.5098703E-03)
number of electron 674.0000009 magnetization 2.5267669
augmentation part 200.0685847 magnetization 1.9721745
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.517619 electrons x Angstroem
Tr[quadrupol] -14411.889606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007838 eV
added-field ion interaction -29.183299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15594E+00 rms(broyden)= 0.15583E+00
rms(prec ) = 0.19770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
20.8231 3.2527 2.8680 2.8680 1.9923 1.6505 1.6505 1.1238 1.1238 1.1144
1.1144 0.2936 0.7883 0.7883 0.8124 0.6534 0.6534 0.6208 0.6208 0.5815
0.5426 0.4173 0.3775 0.3775 0.1718 0.1718 0.1182 0.3568 0.3189 0.3189
0.3001 0.1657 0.1687 0.1739 0.1739 0.1825 0.1937 0.2777 0.2623 0.2493
0.2414 0.2281 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.46108800
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400235.70284263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76009102
PAW double counting = 61641.71425049 -60019.90737036
entropy T*S EENTRO = 0.00341181
eigenvalues EBANDS = -2361.06198972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14912264 eV
energy without entropy = -417.15253444 energy(sigma->0) = -417.15025991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.9918394E-01 (-0.3150538E-03)
number of electron 674.0000009 magnetization 2.0033265
augmentation part 199.9176532 magnetization 1.1821989
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.515522 electrons x Angstroem
Tr[quadrupol] -14411.835243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007775 eV
added-field ion interaction -30.603194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28269E+00 rms(broyden)= 0.28204E+00
rms(prec ) = 0.33706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
21.2292 2.9304 2.9304 3.2628 1.9519 1.6148 1.6148 1.1408 1.1408 1.1497
1.1497 0.2974 0.8091 0.8091 0.7869 0.7869 0.6843 0.6843 0.6183 0.6183
0.5671 0.4699 0.1649 0.1649 0.3765 0.3765 0.1200 0.3566 0.3194 0.3194
0.3041 0.2715 0.2715 0.2775 0.1660 0.1679 0.1734 0.1734 0.1825 0.1937
0.2496 0.2417 0.2282 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.04125690
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400236.49404219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65942049
PAW double counting = 61641.39850197 -60019.59179595
entropy T*S EENTRO = 0.00198869
eigenvalues EBANDS = -2358.84787524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24830657 eV
energy without entropy = -417.25029527 energy(sigma->0) = -417.24896947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) : 0.3436524E-01 (-0.2941422E-03)
number of electron 674.0000009 magnetization 1.4729916
augmentation part 200.0593631 magnetization 1.0557638
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.505598 electrons x Angstroem
Tr[quadrupol] -14411.804588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007478 eV
added-field ion interaction -28.505532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13042E+00 rms(broyden)= 0.12978E+00
rms(prec ) = 0.15912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
13.8626 3.4103 3.4103 2.8085 1.9982 1.4494 1.4494 1.4679 0.9948 0.9948
0.9179 0.9179 0.2929 0.7811 0.7811 0.5717 0.5717 0.6421 0.5689 0.4374
0.4374 0.0585 0.3666 0.3666 0.1265 0.3097 0.3097 0.1494 0.2959 0.2778
0.2778 0.1659 0.1712 0.1712 0.1924 0.2146 0.2146 0.2218 0.2446 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.13921462
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400233.18570428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67107276
PAW double counting = 61639.77708046 -60017.96589293
entropy T*S EENTRO = 0.00198654
eigenvalues EBANDS = -2364.23593726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21394133 eV
energy without entropy = -417.21592788 energy(sigma->0) = -417.21460351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13768
total energy-change (2. order) :-0.1648450E+00 (-0.7709479E-03)
number of electron 674.0000009 magnetization 1.4474744
augmentation part 199.9645142 magnetization 0.8779605
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.480648 electrons x Angstroem
Tr[quadrupol] -14411.585585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006759 eV
added-field ion interaction -25.664809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23464E+00 rms(broyden)= 0.23441E+00
rms(prec ) = 0.27360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
13.8106 3.4295 3.4295 2.8494 2.1084 1.8104 1.4891 1.4891 0.9118 0.9118
0.9268 0.9268 0.2892 0.7604 0.7604 0.5935 0.5935 0.6547 0.6547 0.5116
0.0556 0.4190 0.3682 0.3682 0.1091 0.3380 0.3091 0.3091 0.2960 0.2736
0.2736 0.1593 0.1664 0.1714 0.1714 0.1909 0.2151 0.2205 0.2205 0.2401
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.98065753
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400225.87082231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46832369
PAW double counting = 61633.95161425 -60012.16677818
entropy T*S EENTRO = -0.00015120
eigenvalues EBANDS = -2374.32586889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37878635 eV
energy without entropy = -417.37863515 energy(sigma->0) = -417.37873595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) : 0.3095426E-01 (-0.3229066E-03)
number of electron 674.0000009 magnetization 1.3417058
augmentation part 200.1096975 magnetization 1.0923928
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.460616 electrons x Angstroem
Tr[quadrupol] -14411.191929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006207 eV
added-field ion interaction -23.220846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10423E+00 rms(broyden)= 0.10310E+00
rms(prec ) = 0.11497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
13.7430 3.4045 3.4045 2.9295 2.1417 2.1417 1.5747 1.5747 0.9386 0.9386
0.2886 0.9012 0.9012 0.8224 0.8224 0.6052 0.6052 0.6736 0.6736 0.5156
0.5156 0.0556 0.3955 0.3791 0.3791 0.1111 0.3167 0.3167 0.2969 0.2969
0.1573 0.1664 0.1714 0.1714 0.1894 0.2093 0.2093 0.2770 0.2655 0.2249
0.2406 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.42517204
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400215.92272923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47101015
PAW double counting = 61633.88445419 -60012.08676851
entropy T*S EENTRO = 0.00292407
eigenvalues EBANDS = -2386.70613354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34783209 eV
energy without entropy = -417.35075616 energy(sigma->0) = -417.34880678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.1322365E+00 (-0.2131267E-03)
number of electron 674.0000009 magnetization 0.9256792
augmentation part 200.1211081 magnetization 0.7135802
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.446631 electrons x Angstroem
Tr[quadrupol] -14410.981527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005836 eV
added-field ion interaction -19.850688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97759E-01 rms(broyden)= 0.97647E-01
rms(prec ) = 0.10625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
14.1496 3.4519 3.4519 3.1253 2.3916 2.1304 1.6338 1.6338 0.9620 0.9620
0.2840 0.8934 0.8934 0.8391 0.8391 0.6344 0.6344 0.6646 0.6646 0.5634
0.5634 0.0570 0.4019 0.4019 0.1122 0.3676 0.3676 0.3020 0.3020 0.2988
0.2938 0.1585 0.1666 0.1715 0.1715 0.1905 0.2769 0.2152 0.2152 0.2194
0.2403 0.2323 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.79570186
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400208.74477384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33678138
PAW double counting = 61635.19308372 -60013.37761610
entropy T*S EENTRO = 0.00209249
eigenvalues EBANDS = -2397.26957688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48006862 eV
energy without entropy = -417.48216110 energy(sigma->0) = -417.48076611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.5844929E-01 (-0.2010819E-03)
number of electron 674.0000009 magnetization 0.4255126
augmentation part 200.1289955 magnetization 0.2988203
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.431492 electrons x Angstroem
Tr[quadrupol] -14410.932617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005447 eV
added-field ion interaction -12.740766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92350E-01 rms(broyden)= 0.92336E-01
rms(prec ) = 0.99538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
15.2965 3.4683 3.4683 3.5603 2.5394 2.1248 1.6520 1.6520 0.9803 0.9803
0.2812 0.8919 0.8919 0.9019 0.9019 0.7508 0.7508 0.5724 0.5724 0.6334
0.6334 0.5424 0.0573 0.4052 0.1118 0.3551 0.3551 0.3207 0.3207 0.1592
0.1665 0.1715 0.1715 0.3082 0.2968 0.1912 0.2136 0.2136 0.2786 0.2605
0.2605 0.2256 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90601237
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400200.69445002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26922622
PAW double counting = 61635.38845033 -60013.55930404
entropy T*S EENTRO = 0.00139927
eigenvalues EBANDS = -2412.43409078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53851790 eV
energy without entropy = -417.53991717 energy(sigma->0) = -417.53898433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12419
total energy-change (2. order) :-0.4504629E-01 (-0.3702469E-03)
number of electron 674.0000009 magnetization 0.3653674
augmentation part 200.1389199 magnetization 0.3378236
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.421104 electrons x Angstroem
Tr[quadrupol] -14410.587786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005188 eV
added-field ion interaction -9.921200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98301E-01 rms(broyden)= 0.98299E-01
rms(prec ) = 0.10507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
12.2868 4.0451 2.7047 2.7047 2.5238 1.5466 1.5466 1.2416 1.2416 1.0215
1.0215 0.2661 0.8292 0.5881 0.5881 0.7362 0.6746 0.6746 0.6313 0.0508
0.4034 0.1134 0.3636 0.3636 0.3365 0.2912 0.2912 0.1612 0.1669 0.1713
0.1713 0.1933 0.3063 0.2303 0.2303 0.2757 0.2467 0.2467 0.2606 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.72583813
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400190.54756960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20292785
PAW double counting = 61636.39023548 -60014.57153187
entropy T*S EENTRO = 0.00111342
eigenvalues EBANDS = -2425.36881637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58356419 eV
energy without entropy = -417.58467762 energy(sigma->0) = -417.58393534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.1934542E-01 (-0.3001277E-03)
number of electron 674.0000009 magnetization 0.6298572
augmentation part 200.1423219 magnetization 0.6162367
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.411309 electrons x Angstroem
Tr[quadrupol] -14410.149555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004949 eV
added-field ion interaction -9.690434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10975E+00 rms(broyden)= 0.10975E+00
rms(prec ) = 0.11718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
12.1796 4.6218 2.6799 2.6799 2.5358 1.5401 1.5401 1.3058 1.3058 1.0521
1.0521 0.2660 0.8434 0.8434 0.7918 0.6172 0.6172 0.7113 0.5218 0.5218
0.0505 0.1093 0.3423 0.3423 0.3652 0.3652 0.3271 0.1598 0.1665 0.1711
0.1711 0.1897 0.3070 0.2843 0.2843 0.2777 0.2073 0.2459 0.2459 0.2283
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95684190
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400182.59477115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17342904
PAW double counting = 61640.87265274 -60019.07037041
entropy T*S EENTRO = 0.00107797
eigenvalues EBANDS = -2433.52600846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60290961 eV
energy without entropy = -417.60398758 energy(sigma->0) = -417.60326894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.1009677E-01 (-0.2480722E-03)
number of electron 674.0000009 magnetization 0.7548703
augmentation part 200.1407414 magnetization 0.6907095
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.398981 electrons x Angstroem
Tr[quadrupol] -14409.828603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004657 eV
added-field ion interaction -9.399990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12211E+00 rms(broyden)= 0.12211E+00
rms(prec ) = 0.12813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
12.1201 5.3785 2.6653 2.6653 2.6041 1.5232 1.5232 1.3785 1.3785 1.1146
1.1146 0.9328 0.9328 0.2820 0.7571 0.6308 0.6308 0.6676 0.5596 0.5596
0.0509 0.4416 0.1091 0.3479 0.3479 0.3538 0.3538 0.3358 0.1563 0.1830
0.1662 0.1711 0.1711 0.2065 0.3065 0.2795 0.2747 0.2747 0.2487 0.2283
0.2421 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24757795
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400177.52327851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16416072
PAW double counting = 61647.11798398 -60025.32600791
entropy T*S EENTRO = 0.00098296
eigenvalues EBANDS = -2438.87866433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61300638 eV
energy without entropy = -417.61398935 energy(sigma->0) = -417.61333404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.1167689E-01 (-0.2199317E-03)
number of electron 674.0000009 magnetization 1.0259070
augmentation part 200.1395844 magnetization 0.9335884
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.386698 electrons x Angstroem
Tr[quadrupol] -14408.684076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004375 eV
added-field ion interaction -26.416986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13719E+00 rms(broyden)= 0.13718E+00
rms(prec ) = 0.14131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
12.2942 6.2196 2.6089 2.6089 2.5932 1.6786 1.6786 1.5004 1.5004 1.0648
1.0648 1.0017 1.0017 0.3044 0.6346 0.6346 0.7841 0.7180 0.7180 0.5153
0.5153 0.0509 0.1121 0.1263 0.3892 0.3487 0.3487 0.1655 0.1692 0.1733
0.1733 0.1955 0.3472 0.3313 0.3313 0.2989 0.2762 0.2762 0.2826 0.2286
0.2374 0.2483 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23086514
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400173.94495116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15137677
PAW double counting = 61649.26665530 -60027.46767753
entropy T*S EENTRO = 0.00104570
eigenvalues EBANDS = -2425.44623625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62468327 eV
energy without entropy = -417.62572897 energy(sigma->0) = -417.62503184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) : 0.8153325E-03 (-0.2771775E-03)
number of electron 674.0000009 magnetization 1.1088853
augmentation part 200.1397183 magnetization 0.9590719
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.377495 electrons x Angstroem
Tr[quadrupol] -14408.127052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004169 eV
added-field ion interaction -33.672487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15688E+00 rms(broyden)= 0.15688E+00
rms(prec ) = 0.15968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
12.1435 6.6104 2.7021 2.7021 2.6446 1.8789 1.8789 1.5405 1.5405 1.0523
1.0523 1.0128 1.0128 0.3088 0.8370 0.7725 0.6351 0.6351 0.6015 0.6015
0.5981 0.0521 0.4139 0.1168 0.1168 0.3560 0.3560 0.3512 0.3512 0.3070
0.3070 0.1654 0.1706 0.1706 0.1767 0.2008 0.2008 0.2905 0.2905 0.2766
0.2284 0.2499 0.2459 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.97556919
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400171.12015462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15105694
PAW double counting = 61650.55356834 -60028.74601567
entropy T*S EENTRO = 0.00122500
eigenvalues EBANDS = -2421.02335586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62386794 eV
energy without entropy = -417.62509293 energy(sigma->0) = -417.62427627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) : 0.6458736E-02 (-0.1110751E-03)
number of electron 674.0000009 magnetization 1.0689499
augmentation part 200.1428704 magnetization 0.8994182
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.370890 electrons x Angstroem
Tr[quadrupol] -14407.815969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004024 eV
added-field ion interaction -37.509682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16932E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.17160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
6.7958 6.7958 2.3362 1.7448 1.7448 1.8019 1.8019 1.5391 1.5391 0.9388
0.9388 0.8676 0.8676 0.2311 0.8662 0.6619 0.6619 0.6399 0.5372 0.5372
0.0636 0.0636 0.3816 0.3816 0.3115 0.3115 0.3399 0.3399 0.1601 0.1698
0.1698 0.1763 0.1717 0.2798 0.2798 0.2817 0.2610 0.2289 0.2377 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.13851904
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400168.82132459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15120506
PAW double counting = 61649.01775678 -60027.19985399
entropy T*S EENTRO = 0.00134211
eigenvalues EBANDS = -2419.48929236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61740920 eV
energy without entropy = -417.61875131 energy(sigma->0) = -417.61785657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) : 0.1996376E-01 (-0.1256036E-03)
number of electron 674.0000009 magnetization 1.1865373
augmentation part 200.1462696 magnetization 1.0243112
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.365610 electrons x Angstroem
Tr[quadrupol] -14407.726110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003911 eV
added-field ion interaction -38.066483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18185E+00 rms(broyden)= 0.18185E+00
rms(prec ) = 0.18389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
6.5653 6.5653 2.1518 2.1518 2.3219 1.7944 1.7944 1.5261 1.5261 0.9034
0.9034 0.9173 0.9173 0.1998 0.8645 0.6751 0.6751 0.6476 0.5438 0.5438
0.0611 0.0848 0.3934 0.3934 0.1047 0.3442 0.3442 0.3242 0.3242 0.1778
0.1778 0.1659 0.1729 0.1729 0.2878 0.2878 0.2829 0.2771 0.2291 0.2368
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.58183139
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400167.10072784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15848397
PAW double counting = 61647.11436979 -60025.29234108
entropy T*S EENTRO = 0.00137701
eigenvalues EBANDS = -2420.64467744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59744544 eV
energy without entropy = -417.59882245 energy(sigma->0) = -417.59790445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.8181200E-02 (-0.3243821E-04)
number of electron 674.0000009 magnetization 1.1203854
augmentation part 200.1460772 magnetization 0.9357283
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.360491 electrons x Angstroem
Tr[quadrupol] -14407.632172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003802 eV
added-field ion interaction -38.609103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18897E+00 rms(broyden)= 0.18897E+00
rms(prec ) = 0.19085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
6.3546 6.3546 2.9532 2.9532 2.3184 2.0504 1.6352 1.3632 1.3632 0.6072
0.9323 0.9323 0.9496 0.9496 0.8554 0.1883 0.6610 0.6610 0.6471 0.5050
0.5050 0.0585 0.0585 0.4280 0.4280 0.3353 0.3353 0.3490 0.3490 0.1672
0.1672 0.1729 0.1721 0.1864 0.2905 0.2905 0.2870 0.2761 0.2642 0.2291
0.2374 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.03932104
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400166.12678306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16548410
PAW double counting = 61648.03382001 -60026.21107255
entropy T*S EENTRO = 0.00144387
eigenvalues EBANDS = -2421.07571641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58926424 eV
energy without entropy = -417.59070812 energy(sigma->0) = -417.58974553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.3689046E-01 (-0.2523361E-03)
number of electron 674.0000009 magnetization 1.0674162
augmentation part 200.1458132 magnetization 0.8950493
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.370959 electrons x Angstroem
Tr[quadrupol] -14407.681434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction -39.730272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16866E+00
rms(prec ) = 0.17078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
6.5010 6.5010 2.8268 2.8268 2.3153 1.5352 2.0804 1.6257 1.4170 1.4170
0.9160 0.9160 0.9721 0.9721 0.9086 0.1961 0.7145 0.7145 0.6465 0.5453
0.5453 0.0594 0.0594 0.4125 0.4125 0.3309 0.3309 0.3606 0.3606 0.1680
0.1680 0.1725 0.1725 0.1885 0.1953 0.3186 0.2894 0.2894 0.2326 0.2383
0.2465 0.2783 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.91792789
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400168.10313267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14306763
PAW double counting = 61649.02176079 -60027.20586502
entropy T*S EENTRO = 0.00131738
eigenvalues EBANDS = -2417.98546945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62615470 eV
energy without entropy = -417.62747208 energy(sigma->0) = -417.62659383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) :-0.4986517E-01 (-0.4508224E-03)
number of electron 674.0000009 magnetization 0.6883345
augmentation part 200.1459502 magnetization 0.5190505
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.383392 electrons x Angstroem
Tr[quadrupol] -14407.720590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004300 eV
added-field ion interaction -41.061825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14291E+00 rms(broyden)= 0.14291E+00
rms(prec ) = 0.14540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
6.9748 6.9748 3.3713 2.3786 2.3786 2.3171 1.9794 1.9794 1.3307 1.3307
0.9617 0.9617 1.0196 1.0196 0.9766 0.2424 0.7173 0.7173 0.6943 0.5919
0.5919 0.5073 0.0601 0.0601 0.3446 0.3446 0.3757 0.3757 0.3579 0.1675
0.1675 0.1723 0.1723 0.1840 0.1959 0.3212 0.3048 0.2865 0.2799 0.2709
0.2320 0.2377 0.2451 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.58610021
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400169.98268238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10729787
PAW double counting = 61649.32482624 -60027.51204725
entropy T*S EENTRO = 0.00134507
eigenvalues EBANDS = -2414.78509839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67601987 eV
energy without entropy = -417.67736494 energy(sigma->0) = -417.67646823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15125
total energy-change (2. order) :-0.8272475E-01 (-0.1787893E-02)
number of electron 674.0000009 magnetization 0.4415014
augmentation part 200.1471890 magnetization 0.3289028
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.413361 electrons x Angstroem
Tr[quadrupol] -14407.844362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004999 eV
added-field ion interaction -44.271540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90359E-01 rms(broyden)= 0.90357E-01
rms(prec ) = 0.94910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
8.4758 8.4758 5.2427 2.4018 2.0671 2.0671 1.2416 1.2416 1.1662 1.1662
1.0657 0.2589 0.7618 0.7618 0.8001 0.7790 0.5708 0.5708 0.0588 0.0588
0.5123 0.4718 0.3912 0.3912 0.3902 0.3496 0.3387 0.3387 0.1681 0.1730
0.1752 0.1832 0.1884 0.2947 0.2346 0.2410 0.2520 0.2681 0.2681 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.37568651
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400174.07139894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03411342
PAW double counting = 61647.73975833 -60025.93291336
entropy T*S EENTRO = 0.00114361
eigenvalues EBANDS = -2407.48937295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75874462 eV
energy without entropy = -417.75988823 energy(sigma->0) = -417.75912582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14177
total energy-change (2. order) :-0.4297207E-01 (-0.8592079E-03)
number of electron 674.0000009 magnetization 0.2947199
augmentation part 200.1466912 magnetization 0.2224431
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.428958 electrons x Angstroem
Tr[quadrupol] -14407.890700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005383 eV
added-field ion interaction -45.942015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60524E-01 rms(broyden)= 0.60519E-01
rms(prec ) = 0.67725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
9.5004 8.0459 5.7781 2.3991 2.0586 2.0586 1.4041 1.2452 1.2452 1.1177
1.0614 0.2739 0.7563 0.7563 0.8237 0.7566 0.5769 0.5769 0.5276 0.5276
0.0575 0.0575 0.3849 0.3849 0.3917 0.3466 0.3466 0.3498 0.1681 0.1728
0.1759 0.1818 0.1872 0.3225 0.2997 0.2781 0.2662 0.2662 0.2346 0.2412
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.70482765
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400175.98574299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99594496
PAW double counting = 61648.00306747 -60026.19916731
entropy T*S EENTRO = 0.00104371
eigenvalues EBANDS = -2403.90592893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80171669 eV
energy without entropy = -417.80276040 energy(sigma->0) = -417.80206459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.1119828E-01 (-0.1343929E-03)
number of electron 674.0000009 magnetization 0.1737072
augmentation part 200.1470320 magnetization 0.1275845
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.432909 electrons x Angstroem
Tr[quadrupol] -14407.905525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005483 eV
added-field ion interaction -46.365190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51047E-01 rms(broyden)= 0.51046E-01
rms(prec ) = 0.59358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
10.5449 7.5710 6.0804 2.3771 2.0572 2.0572 1.5056 1.2567 1.2567 1.1791
0.2733 0.9113 0.9113 0.7551 0.7551 0.7275 0.5780 0.5780 0.5692 0.5692
0.4903 0.0572 0.0572 0.3753 0.3753 0.4199 0.3518 0.3518 0.3239 0.1681
0.1728 0.1760 0.1827 0.1879 0.2990 0.2784 0.2613 0.2613 0.2519 0.2414
0.2414 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.28155290
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400176.31175769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98462553
PAW double counting = 61647.63523513 -60025.83186808
entropy T*S EENTRO = 0.00107743
eigenvalues EBANDS = -2403.15601893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81291497 eV
energy without entropy = -417.81399239 energy(sigma->0) = -417.81327411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10679
total energy-change (2. order) :-0.7876717E-02 (-0.5775258E-04)
number of electron 674.0000009 magnetization 0.1464764
augmentation part 200.1472340 magnetization 0.1230063
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.435633 electrons x Angstroem
Tr[quadrupol] -14407.923857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005552 eV
added-field ion interaction -46.656884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46470E-01 rms(broyden)= 0.46469E-01
rms(prec ) = 0.55271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
10.6550 8.0697 6.4368 2.3787 2.1809 2.1809 1.4196 1.4196 1.2111 1.2111
0.9947 0.9947 0.9410 0.2637 0.7531 0.7531 0.5984 0.5984 0.6959 0.6959
0.5154 0.0602 0.0602 0.4387 0.3837 0.3837 0.3496 0.3496 0.3098 0.3098
0.3219 0.1681 0.1844 0.1727 0.1755 0.1776 0.2140 0.2794 0.2691 0.2691
0.2344 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.98978980
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400176.71496136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97764327
PAW double counting = 61647.40440789 -60025.60224220
entropy T*S EENTRO = 0.00102739
eigenvalues EBANDS = -2402.46069524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82079169 eV
energy without entropy = -417.82181908 energy(sigma->0) = -417.82113415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.9749946E-02 (-0.8165692E-04)
number of electron 674.0000009 magnetization 0.0402444
augmentation part 200.1489523 magnetization 0.0171634
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.431741 electrons x Angstroem
Tr[quadrupol] -14407.873142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005453 eV
added-field ion interaction -46.240068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42360E-01 rms(broyden)= 0.42358E-01
rms(prec ) = 0.50994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
11.4096 7.8320 6.5238 2.3759 2.2418 2.2418 1.9542 1.2479 1.2479 1.2093
1.2093 0.2661 0.9400 0.9400 0.7506 0.7506 0.5837 0.5837 0.7052 0.7052
0.5422 0.0605 0.0605 0.4057 0.4057 0.4298 0.3796 0.1682 0.1735 0.1735
0.1775 0.1815 0.1924 0.3179 0.3179 0.3484 0.3209 0.3209 0.2344 0.2437
0.2437 0.2684 0.2684 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.40670423
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400175.40536221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97089624
PAW double counting = 61647.50699597 -60025.70524110
entropy T*S EENTRO = 0.00108412
eigenvalues EBANDS = -2404.18985763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83054163 eV
energy without entropy = -417.83162575 energy(sigma->0) = -417.83090301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.5581883E-02 (-0.4662920E-04)
number of electron 674.0000009 magnetization 0.0178106
augmentation part 200.1506963 magnetization 0.0122957
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.431391 electrons x Angstroem
Tr[quadrupol] -14407.859167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005444 eV
added-field ion interaction -46.202631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41195E-01 rms(broyden)= 0.41194E-01
rms(prec ) = 0.49466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
8.7954 5.2527 3.4425 2.2499 2.2003 2.2003 1.8270 1.3294 1.0168 1.0168
0.2951 1.0647 1.0647 0.9315 0.9315 0.6886 0.6886 0.6836 0.6019 0.0596
0.0596 0.4463 0.4227 0.4082 0.2997 0.2997 0.3358 0.3358 0.3184 0.3184
0.1677 0.1721 0.1761 0.1811 0.1960 0.2753 0.2340 0.2425 0.2563 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.44414988
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400174.85562070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96551611
PAW double counting = 61646.93907259 -60025.13921305
entropy T*S EENTRO = 0.00106387
eigenvalues EBANDS = -2404.77533097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83612351 eV
energy without entropy = -417.83718739 energy(sigma->0) = -417.83647814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8422
total energy-change (2. order) :-0.9932825E-03 (-0.1076394E-04)
number of electron 674.0000009 magnetization -0.0142379
augmentation part 200.1527919 magnetization -0.0175566
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.427202 electrons x Angstroem
Tr[quadrupol] -14407.841318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005339 eV
added-field ion interaction -45.753934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38958E-01 rms(broyden)= 0.38957E-01
rms(prec ) = 0.46769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
8.9829 5.3219 3.3988 2.7444 2.1062 1.9254 1.9254 1.3375 1.0455 1.0455
0.2940 1.1264 1.0124 1.0124 0.8627 0.8627 0.8332 0.6772 0.6275 0.0585
0.0585 0.4529 0.4529 0.4132 0.1677 0.1711 0.1762 0.1834 0.1834 0.3034
0.3034 0.3411 0.3411 0.3231 0.3231 0.2835 0.2337 0.2420 0.2575 0.2684
0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.89295264
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400173.93736519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96671885
PAW double counting = 61646.00586031 -60024.20470633
entropy T*S EENTRO = 0.00108198
eigenvalues EBANDS = -2406.14589781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83711680 eV
energy without entropy = -417.83819877 energy(sigma->0) = -417.83747746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8647
total energy-change (2. order) :-0.1661501E-02 (-0.1447607E-04)
number of electron 674.0000009 magnetization -0.0227863
augmentation part 200.1540319 magnetization -0.0219178
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.426012 electrons x Angstroem
Tr[quadrupol] -14407.808111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005309 eV
added-field ion interaction -45.626529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38538E-01 rms(broyden)= 0.38538E-01
rms(prec ) = 0.46150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
9.0299 5.3461 3.2723 3.2723 2.1242 1.8402 1.8402 1.2165 1.2165 1.0812
1.0812 1.2774 0.2931 0.9954 0.9954 0.8711 0.8711 0.6840 0.5955 0.5534
0.5534 0.0581 0.0581 0.4130 0.3979 0.3145 0.3145 0.1677 0.1710 0.1762
0.1809 0.1873 0.3533 0.3324 0.3130 0.3130 0.2345 0.2427 0.2795 0.2537
0.2656 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.02038742
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400173.08040088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96529099
PAW double counting = 61646.21558539 -60024.41747943
entropy T*S EENTRO = 0.00109228
eigenvalues EBANDS = -2407.12749281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83877830 eV
energy without entropy = -417.83987058 energy(sigma->0) = -417.83914239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7651
total energy-change (2. order) :-0.7734298E-04 (-0.3928778E-05)
number of electron 674.0000009 magnetization -0.0097240
augmentation part 200.1554856 magnetization -0.0085717
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.421758 electrons x Angstroem
Tr[quadrupol] -14407.835363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005204 eV
added-field ion interaction -43.912529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37269E-01 rms(broyden)= 0.37269E-01
rms(prec ) = 0.44582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
9.0594 5.3496 3.3857 3.3857 2.1470 1.8420 1.8420 1.4554 1.4554 1.3039
1.0335 1.0335 0.2901 0.9784 0.9784 0.9597 0.9597 0.6744 0.6621 0.6621
0.5359 0.0596 0.0596 0.4259 0.4037 0.3185 0.3185 0.3547 0.1676 0.1713
0.1761 0.1808 0.1879 0.3272 0.3272 0.3037 0.3037 0.2154 0.2759 0.2381
0.2667 0.2544 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.73449296
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400171.93886933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96637545
PAW double counting = 61646.22273799 -60024.42545465
entropy T*S EENTRO = 0.00106421
eigenvalues EBANDS = -2409.98344102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83885564 eV
energy without entropy = -417.83991985 energy(sigma->0) = -417.83921038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7960
total energy-change (2. order) : 0.5086854E-03 (-0.7404718E-05)
number of electron 674.0000009 magnetization -0.0045009
augmentation part 200.1572174 magnetization -0.0060170
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.415874 electrons x Angstroem
Tr[quadrupol] -14407.787796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005060 eV
added-field ion interaction -43.299901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35221E-01 rms(broyden)= 0.35221E-01
rms(prec ) = 0.42145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
9.1102 5.3487 3.6091 3.3929 2.2122 1.9410 1.9410 1.6414 1.6414 1.2801
1.0436 1.0436 1.0785 1.0785 0.2877 0.9230 0.9230 0.6944 0.6639 0.6639
0.5828 0.0607 0.0607 0.4245 0.3874 0.3874 0.3010 0.3010 0.3381 0.3381
0.3215 0.3215 0.1681 0.1712 0.1768 0.1825 0.1825 0.1977 0.2777 0.2695
0.2365 0.2546 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.34726427
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400170.41344897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96836141
PAW double counting = 61646.44866032 -60024.65311059
entropy T*S EENTRO = 0.00110910
eigenvalues EBANDS = -2412.12142125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83834696 eV
energy without entropy = -417.83945605 energy(sigma->0) = -417.83871666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7908
total energy-change (2. order) : 0.1064197E-02 (-0.5799531E-05)
number of electron 674.0000009 magnetization -0.0271294
augmentation part 200.1590379 magnetization -0.0296912
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.409282 electrons x Angstroem
Tr[quadrupol] -14407.794807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004901 eV
added-field ion interaction -41.392414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33493E-01 rms(broyden)= 0.33492E-01
rms(prec ) = 0.40026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
8.4042 3.2983 2.5435 2.0389 2.0389 1.1708 1.1708 1.7146 1.7146 1.1460
1.1460 1.0100 1.0100 0.9479 0.7342 0.7092 0.7092 0.5445 0.5445 0.5674
0.0591 0.0591 0.4454 0.3965 0.3758 0.1681 0.1681 0.1753 0.1799 0.1931
0.3468 0.3299 0.3147 0.3147 0.2379 0.2877 0.2788 0.2707 0.2537 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.25491104
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400168.65756960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97046403
PAW double counting = 61646.93810778 -60025.14525804
entropy T*S EENTRO = 0.00108136
eigenvalues EBANDS = -2415.78325808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83728276 eV
energy without entropy = -417.83836412 energy(sigma->0) = -417.83764321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9327
total energy-change (2. order) : 0.2473805E-02 (-0.5000068E-04)
number of electron 674.0000009 magnetization -0.0256335
augmentation part 200.1611376 magnetization -0.0260228
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.404726 electrons x Angstroem
Tr[quadrupol] -14407.801624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004792 eV
added-field ion interaction -39.724046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34728E-01 rms(broyden)= 0.34728E-01
rms(prec ) = 0.40727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
8.7543 4.1616 2.5196 2.0298 2.0298 1.1827 1.1827 1.6916 1.6916 1.1930
1.1735 1.1735 0.9255 0.9255 0.7773 0.7773 0.7073 0.5571 0.5571 0.0529
0.0529 0.5606 0.4780 0.4780 0.1681 0.1681 0.1753 0.1799 0.1930 0.3786
0.3512 0.3512 0.3264 0.3151 0.3151 0.2379 0.2480 0.2480 0.2698 0.2788
0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.92338753
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400166.84395263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97142801
PAW double counting = 61647.66721757 -60025.87927694
entropy T*S EENTRO = 0.00109495
eigenvalues EBANDS = -2419.25894621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83480895 eV
energy without entropy = -417.83590390 energy(sigma->0) = -417.83517394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7415
total energy-change (2. order) : 0.9855939E-03 (-0.3999295E-05)
number of electron 674.0000009 magnetization -0.0218679
augmentation part 200.1625457 magnetization -0.0226588
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.399375 electrons x Angstroem
Tr[quadrupol] -14407.815270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004666 eV
added-field ion interaction -38.007346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33200E-01 rms(broyden)= 0.33200E-01
rms(prec ) = 0.39010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
9.1065 4.9827 2.5034 2.0921 2.0028 2.0028 1.1696 1.1696 1.7207 1.3210
1.2149 1.0564 1.0564 0.8929 0.8386 0.8386 0.7057 0.5538 0.5538 0.0367
0.0652 0.5582 0.5335 0.4813 0.1681 0.1681 0.1749 0.1799 0.1931 0.3802
0.3541 0.3541 0.3199 0.3199 0.3259 0.2222 0.2484 0.2484 0.2461 0.2698
0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.64021306
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400165.35412435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97320314
PAW double counting = 61647.97538833 -60026.18860597
entropy T*S EENTRO = 0.00108214
eigenvalues EBANDS = -2422.46521846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83382336 eV
energy without entropy = -417.83490550 energy(sigma->0) = -417.83418407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7449
total energy-change (2. order) : 0.9920848E-03 (-0.4345701E-05)
number of electron 674.0000009 magnetization -0.0171225
augmentation part 200.1641207 magnetization -0.0188112
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.393354 electrons x Angstroem
Tr[quadrupol] -14407.822745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004527 eV
added-field ion interaction -36.260666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31635E-01 rms(broyden)= 0.31635E-01
rms(prec ) = 0.37192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
9.2607 5.5663 2.5726 2.2500 1.1882 1.1882 1.9787 1.9787 1.5952 1.3680
1.3680 1.0238 1.0238 0.9187 0.8250 0.8250 0.0653 0.0653 0.6989 0.5354
0.5354 0.5587 0.5587 0.5684 0.4095 0.3783 0.1673 0.1693 0.1693 0.1762
0.1797 0.1929 0.3575 0.3527 0.3262 0.3206 0.2437 0.2495 0.2495 0.2649
0.2894 0.2825 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.38703332
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400163.67041453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97462487
PAW double counting = 61648.31646079 -60026.53053481
entropy T*S EENTRO = 0.00109404
eigenvalues EBANDS = -2425.89533372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83283128 eV
energy without entropy = -417.83392532 energy(sigma->0) = -417.83319596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7690
total energy-change (2. order) : 0.9852681E-03 (-0.6148349E-05)
number of electron 674.0000009 magnetization -0.0184204
augmentation part 200.1659314 magnetization -0.0208342
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.386369 electrons x Angstroem
Tr[quadrupol] -14407.763592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004367 eV
added-field ion interaction -35.616779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29583E-01 rms(broyden)= 0.29583E-01
rms(prec ) = 0.34829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
9.2981 6.3604 2.4875 2.4875 1.9949 1.9949 1.1492 1.1492 1.6183 1.3479
1.3479 1.0731 1.0731 0.8735 0.8348 0.8348 0.7156 0.5833 0.5833 0.5427
0.5427 0.5857 0.0598 0.2097 0.2097 0.4217 0.3904 0.1689 0.1689 0.1673
0.1889 0.1756 0.1798 0.3559 0.3559 0.3464 0.3236 0.2447 0.2447 0.2992
0.2643 0.2810 0.2810 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.03107937
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400161.81762747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97639275
PAW double counting = 61648.64752649 -60026.86243059
entropy T*S EENTRO = 0.00109140
eigenvalues EBANDS = -2428.39211671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83184601 eV
energy without entropy = -417.83293741 energy(sigma->0) = -417.83220981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9273
total energy-change (2. order) : 0.2053396E-02 (-0.1446908E-04)
number of electron 674.0000009 magnetization -0.0385128
augmentation part 200.1690681 magnetization -0.0407163
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.373347 electrons x Angstroem
Tr[quadrupol] -14407.600948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004078 eV
added-field ion interaction -35.530303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27080E-01 rms(broyden)= 0.27079E-01
rms(prec ) = 0.31662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
7.0358 4.9509 2.4649 2.0776 1.8396 1.3613 1.3613 1.0804 1.0804 1.1295
1.1295 1.0434 0.8666 0.7631 0.7631 0.6738 0.6738 0.6230 0.2598 0.2598
0.1050 0.4640 0.4081 0.4081 0.3787 0.1679 0.1679 0.1912 0.1833 0.1774
0.1774 0.3473 0.2405 0.3259 0.3045 0.2928 0.2928 0.2620 0.2753 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.11784454
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400158.43653811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97905991
PAW double counting = 61649.29318489 -60027.50925355
entropy T*S EENTRO = 0.00110826
eigenvalues EBANDS = -2431.85943731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82979261 eV
energy without entropy = -417.83090087 energy(sigma->0) = -417.83016203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13238
total energy-change (2. order) : 0.6555306E-02 (-0.1194124E-03)
number of electron 674.0000009 magnetization -0.0340022
augmentation part 200.1779600 magnetization -0.0341890
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.335940 electrons x Angstroem
Tr[quadrupol] -14407.230427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003302 eV
added-field ion interaction -32.972712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21940E-01 rms(broyden)= 0.21937E-01
rms(prec ) = 0.24702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
7.6715 5.2267 2.4764 2.0756 1.8503 1.3666 1.3666 1.0835 1.0835 1.1220
1.1220 1.0294 0.8639 0.7583 0.7583 0.6928 0.6928 0.6293 0.4466 0.4466
0.4754 0.3310 0.3310 0.1116 0.3757 0.1565 0.1565 0.1747 0.1758 0.2045
0.1842 0.1928 0.3489 0.2325 0.2484 0.3302 0.3096 0.3096 0.2949 0.2751
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.67621151
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400148.27838954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98886618
PAW double counting = 61651.28997044 -60029.51037908
entropy T*S EENTRO = 0.00111084
eigenvalues EBANDS = -2444.57486641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82323731 eV
energy without entropy = -417.82434815 energy(sigma->0) = -417.82360759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7349
total energy-change (2. order) :-0.8181640E-03 (-0.2290588E-05)
number of electron 674.0000009 magnetization -0.0294292
augmentation part 200.1781522 magnetization -0.0295707
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.332950 electrons x Angstroem
Tr[quadrupol] -14407.162142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003243 eV
added-field ion interaction -33.672683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20956E-01 rms(broyden)= 0.20956E-01
rms(prec ) = 0.23787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
8.0533 5.2129 2.4914 2.1082 1.9061 1.3866 1.3866 1.0933 1.0933 1.1224
1.1224 1.0332 1.0332 1.0113 0.8614 0.7119 0.7119 0.6227 0.5788 0.5788
0.0840 0.4504 0.3373 0.3373 0.1498 0.1634 0.1726 0.1823 0.1823 0.1885
0.1936 0.3678 0.3510 0.2584 0.2584 0.2488 0.2678 0.3301 0.2933 0.2933
0.3104 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.97629919
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400147.67356937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98737556
PAW double counting = 61651.47250267 -60029.69210929
entropy T*S EENTRO = 0.00111501
eigenvalues EBANDS = -2444.47990801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82405547 eV
energy without entropy = -417.82517048 energy(sigma->0) = -417.82442714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8516
total energy-change (2. order) : 0.5322486E-03 (-0.1087960E-04)
number of electron 674.0000009 magnetization -0.0242931
augmentation part 200.1802564 magnetization -0.0245578
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.322013 electrons x Angstroem
Tr[quadrupol] -14407.073152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction -32.566540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18346E-01 rms(broyden)= 0.18346E-01
rms(prec ) = 0.21001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
8.0561 5.4608 2.3805 2.3805 2.2241 1.7789 1.3905 1.0510 1.0510 1.1434
1.1434 0.4143 0.4143 0.9859 0.9859 1.0256 0.8636 0.0427 0.7132 0.7132
0.6145 0.6145 0.6236 0.4367 0.1679 0.1712 0.1712 0.1726 0.1826 0.1911
0.3505 0.3505 0.3562 0.3562 0.3355 0.2466 0.2489 0.2594 0.2676 0.2887
0.3146 0.3130 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.08265183
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400144.80279250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98890304
PAW double counting = 61652.07875761 -60030.29849752
entropy T*S EENTRO = 0.00111064
eigenvalues EBANDS = -2448.45789507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82352322 eV
energy without entropy = -417.82463386 energy(sigma->0) = -417.82389343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) : 0.1552233E-02 (-0.5015814E-04)
number of electron 674.0000009 magnetization -0.0216089
augmentation part 200.1850629 magnetization -0.0215123
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.296656 electrons x Angstroem
Tr[quadrupol] -14406.869249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002575 eV
added-field ion interaction -30.002061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12909E-01
rms(prec ) = 0.14936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
8.2765 5.3831 2.6526 2.6526 2.1419 1.7580 1.3684 1.0444 1.0444 0.5054
0.5054 1.1387 1.1387 0.9930 0.9930 1.0395 0.8640 0.0306 0.7006 0.7006
0.6899 0.6119 0.6119 0.4485 0.4336 0.1909 0.1827 0.1679 0.1703 0.1724
0.1724 0.3810 0.3810 0.2476 0.2492 0.2605 0.2678 0.3382 0.3231 0.3231
0.3148 0.2846 0.2967 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.64758998
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400138.16839943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99217805
PAW double counting = 61653.44500476 -60031.66564368
entropy T*S EENTRO = 0.00111743
eigenvalues EBANDS = -2457.65805685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82197099 eV
energy without entropy = -417.82308841 energy(sigma->0) = -417.82234346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) : 0.1125328E-02 (-0.2404486E-04)
number of electron 674.0000009 magnetization -0.0183452
augmentation part 200.1882889 magnetization -0.0180354
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.279587 electrons x Angstroem
Tr[quadrupol] -14406.732728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002287 eV
added-field ion interaction -28.275775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94623E-02 rms(broyden)= 0.94609E-02
rms(prec ) = 0.10977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
5.8274 4.7035 3.7825 2.3349 2.1746 1.4943 1.4943 1.2742 1.0653 1.0653
0.4563 0.4563 0.9592 0.8887 0.7435 0.7435 0.7396 0.7396 0.0397 0.6780
0.6237 0.4519 0.4519 0.1708 0.1750 0.1778 0.1860 0.1901 0.3751 0.3433
0.3433 0.3277 0.2369 0.2511 0.2591 0.2735 0.3130 0.3051 0.2881 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.37416373
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400133.69423995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99530519
PAW double counting = 61654.29171632 -60032.51336754
entropy T*S EENTRO = 0.00111986
eigenvalues EBANDS = -2463.85978203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82084566 eV
energy without entropy = -417.82196552 energy(sigma->0) = -417.82121895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) : 0.1159480E-02 (-0.4946939E-04)
number of electron 674.0000009 magnetization -0.0169350
augmentation part 200.1931573 magnetization -0.0167717
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.256509 electrons x Angstroem
Tr[quadrupol] -14407.140200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001925 eV
added-field ion interaction -13.696627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56316E-02 rms(broyden)= 0.56281E-02
rms(prec ) = 0.69066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
5.6627 4.4771 4.4771 2.3463 2.1654 1.7362 1.3081 1.3081 1.4061 1.2654
0.9923 0.8719 0.7878 0.7878 0.4382 0.4382 0.7933 0.0041 0.7142 0.6391
0.6215 0.5485 0.4333 0.4333 0.1913 0.1710 0.1826 0.1750 0.1767 0.3771
0.3513 0.3513 0.2396 0.2574 0.2513 0.2703 0.3249 0.3137 0.2975 0.2975
0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.95367387
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400126.86819649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00016092
PAW double counting = 61655.48119981 -60033.70398703
entropy T*S EENTRO = 0.00111171
eigenvalues EBANDS = -2485.26788772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81968618 eV
energy without entropy = -417.82079789 energy(sigma->0) = -417.82005675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6864
total energy-change (2. order) :-0.1376023E-03 (-0.1197185E-05)
number of electron 674.0000009 magnetization -0.0128366
augmentation part 200.1935613 magnetization -0.0127644
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.252181 electrons x Angstroem
Tr[quadrupol] -14406.814561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction -19.484832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49449E-02 rms(broyden)= 0.49443E-02
rms(prec ) = 0.54962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
7.0621 4.6679 4.0815 2.3420 2.0656 1.6892 1.6892 1.6877 1.3883 1.2667
1.0381 0.8908 0.8111 0.8111 0.7833 0.6973 0.6973 0.7159 0.0108 0.3271
0.3271 0.6070 0.5413 0.4339 0.4339 0.1707 0.1715 0.1901 0.1789 0.1826
0.3774 0.3501 0.3501 0.2414 0.2513 0.2597 0.2690 0.3251 0.3139 0.3008
0.3008 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.16553271
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400126.28063981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00011694
PAW double counting = 61655.52599711 -60033.74873825
entropy T*S EENTRO = 0.00113167
eigenvalues EBANDS = -2480.06746290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81982378 eV
energy without entropy = -417.82095545 energy(sigma->0) = -417.82020101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6875
total energy-change (2. order) :-0.3011378E-03 (-0.1690351E-05)
number of electron 674.0000009 magnetization -0.0096422
augmentation part 200.1941418 magnetization -0.0098895
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.246952 electrons x Angstroem
Tr[quadrupol] -14406.669260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction -21.291235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47740E-02 rms(broyden)= 0.47737E-02
rms(prec ) = 0.53549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
8.2979 4.6766 4.3033 2.3479 1.9229 1.8301 1.8301 1.3756 1.3756 1.3866
1.2355 0.9068 0.9068 0.8014 0.8014 0.8096 0.3351 0.3351 0.0119 0.7184
0.6333 0.6333 0.5849 0.4415 0.4415 0.1712 0.1720 0.1795 0.1795 0.1886
0.2071 0.3783 0.3510 0.3510 0.2461 0.2533 0.2610 0.2700 0.3184 0.3184
0.3074 0.3012 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35920609
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400125.26815665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00017189
PAW double counting = 61655.68702779 -60033.91024212
entropy T*S EENTRO = 0.00113230
eigenvalues EBANDS = -2479.27350297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82012492 eV
energy without entropy = -417.82125722 energy(sigma->0) = -417.82050235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7034
total energy-change (2. order) :-0.6559138E-04 (-0.2777779E-05)
number of electron 674.0000009 magnetization -0.0086340
augmentation part 200.1950442 magnetization -0.0088796
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.241077 electrons x Angstroem
Tr[quadrupol] -14406.584185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001700 eV
added-field ion interaction -21.504012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36051E-02 rms(broyden)= 0.36047E-02
rms(prec ) = 0.40789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
8.8517 4.6535 4.6767 2.3594 2.1561 2.1561 1.7432 1.3108 1.3108 1.4019
1.2665 0.9425 0.9425 0.8096 0.8096 0.3387 0.3387 0.0073 0.7780 0.7254
0.6434 0.6434 0.6018 0.5309 0.4377 0.4377 0.1888 0.1688 0.1709 0.1739
0.1800 0.1800 0.3682 0.3483 0.3483 0.3253 0.2477 0.2699 0.2610 0.3113
0.3010 0.3010 0.2988 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.14651287
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400123.79756861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00057710
PAW double counting = 61655.94869398 -60034.17258840
entropy T*S EENTRO = 0.00113418
eigenvalues EBANDS = -2480.53119039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82019051 eV
energy without entropy = -417.82132469 energy(sigma->0) = -417.82056857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5992
total energy-change (2. order) :-0.2575890E-04 (-0.9372846E-06)
number of electron 674.0000009 magnetization -0.0068584
augmentation part 200.1955285 magnetization -0.0069750
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.238424 electrons x Angstroem
Tr[quadrupol] -14406.628625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction -19.844634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28577E-02 rms(broyden)= 0.28574E-02
rms(prec ) = 0.31647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
8.8185 4.5324 3.3340 3.1308 2.1926 2.0198 1.4201 1.4201 1.1735 1.0554
1.0554 0.8417 0.0008 0.7089 0.7089 0.7315 0.6972 0.6972 0.3214 0.3214
0.5836 0.5425 0.1680 0.1717 0.1772 0.1823 0.1875 0.1903 0.3924 0.3667
0.3667 0.3374 0.3299 0.2492 0.2529 0.2661 0.3091 0.3091 0.2925 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.80592807
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400122.99528043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00062508
PAW double counting = 61656.06369167 -60034.28791118
entropy T*S EENTRO = 0.00113027
eigenvalues EBANDS = -2482.99263851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82021627 eV
energy without entropy = -417.82134654 energy(sigma->0) = -417.82059303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7242
total energy-change (2. order) : 0.1190932E-03 (-0.4228438E-05)
number of electron 674.0000009 magnetization -0.0047720
augmentation part 200.1967533 magnetization -0.0046606
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.231791 electrons x Angstroem
Tr[quadrupol] -14406.600321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction -18.600955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12626E-02 rms(broyden)= 0.12616E-02
rms(prec ) = 0.14276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
8.8458 4.5427 3.6043 2.8949 2.1497 2.1497 1.3754 1.3754 1.1739 1.1049
1.1049 0.9144 0.0014 0.8191 0.7109 0.7109 0.7221 0.6875 0.3150 0.3150
0.5828 0.5537 0.4584 0.4085 0.1680 0.1717 0.1766 0.1820 0.1904 0.1863
0.3659 0.3436 0.3436 0.2493 0.2529 0.2665 0.3208 0.3096 0.2978 0.2978
0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.04969897
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400121.16053258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00156225
PAW double counting = 61656.35602386 -60034.58076712
entropy T*S EENTRO = 0.00112999
eigenvalues EBANDS = -2486.07145130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82009718 eV
energy without entropy = -417.82122717 energy(sigma->0) = -417.82047384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6074
total energy-change (2. order) :-0.8348207E-04 (-0.8193454E-06)
number of electron 674.0000009 magnetization -0.0025399
augmentation part 200.1971598 magnetization -0.0026150
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.229353 electrons x Angstroem
Tr[quadrupol] -14406.680324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001539 eV
added-field ion interaction -16.352435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82576E-03 rms(broyden)= 0.82497E-03
rms(prec ) = 0.90929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
8.9928 4.6207 4.3043 2.8547 2.1261 1.7895 1.7895 1.4506 1.4506 1.1054
1.1054 1.0883 0.8228 0.6953 0.6953 0.7240 0.7031 0.0014 0.6379 0.5715
0.5486 0.2956 0.2956 0.4159 0.3975 0.1680 0.1716 0.1745 0.1811 0.1864
0.1906 0.3546 0.3546 0.2486 0.2529 0.2649 0.3297 0.3115 0.3115 0.3029
0.2883 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.29825121
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400120.46350948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00173368
PAW double counting = 61656.45243683 -60034.67733308
entropy T*S EENTRO = 0.00112666
eigenvalues EBANDS = -2489.01712523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82018066 eV
energy without entropy = -417.82130732 energy(sigma->0) = -417.82055621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5721
total energy-change (2. order) :-0.9631930E-04 (-0.7047008E-06)
number of electron 674.0000009 magnetization -0.0018690
augmentation part 200.1975165 magnetization -0.0020479
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.227086 electrons x Angstroem
Tr[quadrupol] -14406.725629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -14.835685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39157E-03 rms(broyden)= 0.39018E-03
rms(prec ) = 0.41798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
8.9303 5.4081 4.5711 2.7862 2.0639 2.0639 2.0032 1.4112 1.4112 1.1602
1.0447 1.0447 0.8212 0.8212 0.7211 0.7211 0.6788 0.6788 0.0046 0.5714
0.5714 0.2993 0.2993 0.4573 0.4055 0.4055 0.1682 0.1715 0.1742 0.1810
0.1860 0.1901 0.3517 0.3517 0.3283 0.3101 0.3007 0.3007 0.2486 0.2528
0.2656 0.2762 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81503129
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400119.81149992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00185506
PAW double counting = 61656.54188502 -60034.76698302
entropy T*S EENTRO = 0.00112536
eigenvalues EBANDS = -2491.18592952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82027698 eV
energy without entropy = -417.82140234 energy(sigma->0) = -417.82065210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4986
total energy-change (2. order) :-0.2064758E-04 (-0.3443256E-06)
number of electron 674.0000009 magnetization -0.0016811
augmentation part 200.1977459 magnetization -0.0018071
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.225812 electrons x Angstroem
Tr[quadrupol] -14406.779639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction -13.405012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18211E-03 rms(broyden)= 0.17962E-03
rms(prec ) = 0.22684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
8.9089 5.5210 4.6881 2.8052 2.0989 2.0989 2.0863 1.4114 1.4114 1.1202
1.1202 0.9928 0.8425 0.8425 0.7821 0.7821 0.0065 0.6900 0.6236 0.6236
0.5744 0.2951 0.2951 0.4656 0.4656 0.4108 0.3968 0.1682 0.1715 0.1746
0.1803 0.1892 0.1863 0.3515 0.3515 0.2486 0.2527 0.2641 0.3273 0.2765
0.2916 0.3001 0.3001 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24572176
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400119.42176322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00202973
PAW double counting = 61656.61403974 -60034.83923675
entropy T*S EENTRO = 0.00112486
eigenvalues EBANDS = -2493.00645249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82029763 eV
energy without entropy = -417.82142248 energy(sigma->0) = -417.82067258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3367
total energy-change (2. order) :-0.9216776E-05 (-0.7176102E-07)
number of electron 674.0000009 magnetization -0.0016811
augmentation part 200.1977459 magnetization -0.0018071
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.225580 electrons x Angstroem
Tr[quadrupol] -14406.810506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction -12.718150 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93258701
Ewald energy TEWEN = 350176.63360544
-Hartree energ DENC = -400119.32955329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00213170
PAW double counting = 61656.63925172 -60034.86448903
entropy T*S EENTRO = 0.00112373
eigenvalues EBANDS = -2493.78559744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82030684 eV
energy without entropy = -417.82143057 energy(sigma->0) = -417.82068142
--------------------------------------------------------------------------------------------------------
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 -73.7821 2 -73.7756 3 -73.7895 4 -73.7687 5 -73.7878
6 -73.7611 7 -73.7792 8 -73.7845 9 -73.7577 10 -73.7749
11 -73.7711 12 -73.7751 13 -73.7625 14 -73.7629 15 -73.7778
16 -73.7694 17 -74.2931 18 -74.2937 19 -74.3022 20 -74.2895
21 -74.2875 22 -74.2941 23 -74.2925 24 -74.2768 25 -74.2977
26 -74.3040 27 -74.2848 28 -74.2737 29 -74.3060 30 -74.2945
31 -74.2667 32 -74.3029 33 -74.3069 34 -74.2707 35 -74.3151
36 -74.2907 37 -74.2732 38 -74.2878 39 -74.2874 40 -74.2814
41 -74.2925 42 -74.3044 43 -74.3046 44 -74.2858 45 -74.2862
46 -74.2919 47 -74.2928 48 -74.2787 49 -73.9469 50 -73.7412
51 -73.9393 52 -73.7530 53 -73.7822 54 -73.7959 55 -73.7841
56 -73.8019 57 -73.7535 58 -73.7753 59 -73.7868 60 -73.7845
61 -73.8093 62 -73.7685 63 -73.8105 64 -73.8008 65 -40.8440
66 -40.7311 67 -39.9162 68 -40.2795 69 -77.4570 70 -76.8088
71 -76.7086 72 -76.7187 73 -94.9807
E-fermi : -0.1311 XC(G=0): -5.1476 alpha+bet : -5.4027
Fermi energy: -0.1311458344
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5031 1.00000
2 -21.9603 1.00000
3 -21.2301 1.00000
4 -21.0601 1.00000
5 -10.6540 1.00000
6 -9.7158 1.00000
7 -9.6904 1.00000
8 -9.0566 1.00000
9 -8.3616 1.00000
10 -7.8846 1.00000
11 -7.8792 1.00000
12 -7.8758 1.00000
13 -7.8730 1.00000
14 -7.8698 1.00000
15 -7.8651 1.00000
16 -7.2846 1.00000
17 -7.2179 1.00000
18 -7.1939 1.00000
19 -6.9488 1.00000
20 -6.9465 1.00000
21 -6.9433 1.00000
22 -6.8106 1.00000
23 -6.8043 1.00000
24 -6.8029 1.00000
25 -6.8012 1.00000
26 -6.7969 1.00000
27 -6.7920 1.00000
28 -6.7845 1.00000
29 -6.7825 1.00000
30 -6.7815 1.00000
31 -6.7508 1.00000
32 -6.7368 1.00000
33 -6.4924 1.00000
34 -6.3434 1.00000
35 -6.3389 1.00000
36 -6.3329 1.00000
37 -6.0559 1.00000
38 -6.0492 1.00000
39 -6.0447 1.00000
40 -6.0422 1.00000
41 -6.0404 1.00000
42 -6.0365 1.00000
43 -6.0365 1.00000
44 -6.0354 1.00000
45 -6.0303 1.00000
46 -6.0266 1.00000
47 -6.0257 1.00000
48 -6.0241 1.00000
49 -6.0213 1.00000
50 -6.0193 1.00000
51 -6.0176 1.00000
52 -5.9457 1.00000
53 -5.9412 1.00000
54 -5.9397 1.00000
55 -5.8829 1.00000
56 -5.8749 1.00000
57 -5.8700 1.00000
58 -5.8644 1.00000
59 -5.8638 1.00000
60 -5.8590 1.00000
61 -5.7116 1.00000
62 -5.7008 1.00000
63 -5.6877 1.00000
64 -5.6843 1.00000
65 -5.6815 1.00000
66 -5.6776 1.00000
67 -5.5635 1.00000
68 -5.5558 1.00000
69 -5.5506 1.00000
70 -5.5477 1.00000
71 -5.5443 1.00000
72 -5.5416 1.00000
73 -5.4147 1.00000
74 -5.2188 1.00000
75 -5.2057 1.00000
76 -5.2053 1.00000
77 -5.1999 1.00000
78 -5.1991 1.00000
79 -5.1937 1.00000
80 -5.1324 1.00000
81 -5.1102 1.00000
82 -5.1070 1.00000
83 -5.0803 1.00000
84 -5.0422 1.00000
85 -5.0399 1.00000
86 -5.0384 1.00000
87 -5.0329 1.00000
88 -5.0097 1.00000
89 -5.0058 1.00000
90 -5.0057 1.00000
91 -4.9990 1.00000
92 -4.9973 1.00000
93 -4.9922 1.00000
94 -4.9874 1.00000
95 -4.7799 1.00000
96 -4.6303 1.00000
97 -4.5957 1.00000
98 -4.5929 1.00000
99 -4.5910 1.00000
100 -4.5781 1.00000
101 -4.5712 1.00000
102 -4.5497 1.00000
103 -4.5436 1.00000
104 -4.5421 1.00000
105 -4.5390 1.00000
106 -4.5342 1.00000
107 -4.5280 1.00000
108 -4.5255 1.00000
109 -4.5238 1.00000
110 -4.5230 1.00000
111 -4.5150 1.00000
112 -4.5077 1.00000
113 -4.4733 1.00000
114 -4.4095 1.00000
115 -4.4001 1.00000
116 -4.3976 1.00000
117 -4.3898 1.00000
118 -4.3896 1.00000
119 -4.3382 1.00000
120 -4.2601 1.00000
121 -4.1259 1.00000
122 -4.1208 1.00000
123 -4.1142 1.00000
124 -4.1100 1.00000
125 -4.1041 1.00000
126 -4.0989 1.00000
127 -4.0948 1.00000
128 -4.0908 1.00000
129 -4.0519 1.00000
130 -4.0317 1.00000
131 -4.0284 1.00000
132 -4.0193 1.00000
133 -4.0025 1.00000
134 -3.9851 1.00000
135 -3.9615 1.00000
136 -3.9537 1.00000
137 -3.9461 1.00000
138 -3.9417 1.00000
139 -3.9393 1.00000
140 -3.8833 1.00000
141 -3.8281 1.00000
142 -3.8190 1.00000
143 -3.8103 1.00000
144 -3.8080 1.00000
145 -3.8055 1.00000
146 -3.7884 1.00000
147 -3.7842 1.00000
148 -3.7825 1.00000
149 -3.7761 1.00000
150 -3.6720 1.00000
151 -3.6708 1.00000
152 -3.5850 1.00000
153 -3.5765 1.00000
154 -3.5760 1.00000
155 -3.5717 1.00000
156 -3.5620 1.00000
157 -3.5539 1.00000
158 -3.4779 1.00000
159 -3.4685 1.00000
160 -3.4638 1.00000
161 -3.3485 1.00000
162 -3.3404 1.00000
163 -3.3283 1.00000
164 -3.3237 1.00000
165 -3.3222 1.00000
166 -3.3187 1.00000
167 -3.3067 1.00000
168 -3.2522 1.00000
169 -3.2433 1.00000
170 -3.2234 1.00000
171 -3.2222 1.00000
172 -3.2140 1.00000
173 -3.2077 1.00000
174 -3.2050 1.00000
175 -3.1956 1.00000
176 -3.1677 1.00000
177 -3.1544 1.00000
178 -3.1462 1.00000
179 -3.1351 1.00000
180 -3.1298 1.00000
181 -3.1274 1.00000
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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) -37.61744
E6 (eV) : -19.8846
E8 (eV) : -17.7329
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 385893.04765385113.17154************ -286.51458 111.61617 157.09661
Hartree396121.26792395487.10383************ -151.32808 98.92563 167.19589
E(xc) -2989.90622 -2990.40731 -3009.88106 -0.52642 0.04613 -0.15325
Local ************************800122.69653 415.16255 -205.91800 -325.42990
n-local 305.55334 306.07690 238.84763 -0.54587 -0.74784 -0.36387
augment 3335.95388 3335.89864 3452.75008 0.84728 -0.54199 -0.12253
Kinetic 9845.69058 9848.91156 10183.66569 22.69571 -4.06151 1.80223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59535 -39.52961 -26.58222 0.00889 -0.01125 -0.03651
-------------------------------------------------------------------------------------
Total -68.28849 -68.14280 -3.38763 -0.20052 -0.69266 -0.01134
in kB -35.37733 -35.30185 -1.75498 -0.10388 -0.35884 -0.00588
external pressure = -24.14 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04403 6.38471 29.04881 0.003981 0.000313 0.010268
9.65973 8.78284 29.04453 0.003334 -0.001490 0.015987
8.27614 6.38583 29.04991 -0.002615 -0.003939 -0.004718
6.88830 8.78547 29.04122 -0.000499 0.003060 0.006872
12.43215 3.98253 0.00522 0.001278 0.001108 0.017333
11.04571 1.58469 29.04880 0.005133 -0.001435 0.001628
9.66113 3.98258 29.04476 0.000480 -0.002636 0.008503
2.73204 1.58551 0.00718 -0.002470 -0.004130 0.018309
15.20179 8.78660 29.04187 -0.001140 -0.005313 0.005447
13.81489 6.38353 29.05120 0.005587 0.000898 0.011248
12.43120 8.78372 29.04403 0.000206 -0.000387 0.011904
5.50199 6.38538 29.04842 -0.005183 -0.004483 -0.001185
8.27589 1.58130 29.04723 -0.006017 -0.002003 0.005096
6.88814 3.98189 29.04671 -0.001794 -0.001908 0.007229
5.50022 1.58144 0.00329 0.008141 -0.000140 0.015400
4.11399 3.98179 0.00415 0.003638 0.000847 0.022317
12.43109 7.17945 2.29253 0.009417 0.004742 -0.006636
11.04831 4.78150 2.29421 0.008876 0.000783 -0.008331
9.66234 7.18119 2.29851 -0.001524 -0.000962 -0.019964
13.82262 4.77791 2.31132 -0.001728 0.011012 -0.017156
11.04508 9.58082 2.29351 0.007054 0.004651 -0.004481
4.11990 2.38654 2.31931 0.001118 -0.003198 -0.020469
8.27910 9.58363 2.29038 -0.003440 0.009972 -0.006241
12.44639 2.38722 2.31019 0.003442 0.006977 -0.002444
8.27682 4.77934 2.28541 -0.008669 0.005652 -0.011200
6.89076 7.18381 2.28594 -0.004584 -0.000194 -0.017326
5.50194 4.77949 2.29393 0.009426 0.009272 -0.011689
15.20233 7.17914 2.28630 0.007137 0.003156 -0.015636
9.66482 2.38182 2.29367 -0.001491 0.004943 -0.011246
13.81777 9.58494 2.29171 -0.000734 -0.003024 -0.009224
6.88328 2.38180 2.29318 0.002309 0.011523 -0.006632
16.59330 9.58990 2.28471 0.001342 -0.007244 -0.004625
5.49374 3.18431 4.56973 0.008533 -0.000897 0.008067
4.12012 5.57953 4.56080 -0.004545 0.018124 0.024568
2.74992 3.18882 4.60663 -0.001417 -0.001294 0.013909
12.42986 5.57756 4.55733 0.006527 0.003175 0.024621
6.88895 0.78161 4.55463 0.009176 -0.000157 0.007070
11.04989 7.97886 4.55290 0.001243 0.007446 0.017656
4.11564 0.77350 4.56105 0.006714 0.018164 0.026081
13.82241 7.98521 4.54202 -0.001236 0.010740 0.016899
9.66333 5.57167 4.55478 0.000887 0.017942 -0.002964
8.28003 3.16991 4.53696 -0.000427 0.017172 0.005421
6.89724 5.58817 4.53256 -0.000889 0.002872 0.004585
11.05724 3.17388 4.55361 -0.004294 0.007268 0.008349
8.27386 7.98536 4.54766 0.003712 -0.002163 0.004224
1.35218 0.78604 4.55534 -0.009182 0.003826 0.011156
5.50150 7.99591 4.52896 0.012521 -0.009621 0.019686
9.66621 0.78193 4.55414 -0.004137 0.008334 0.008997
6.89340 3.97415 6.77933 -0.025416 0.022222 0.022036
5.50024 1.55745 6.85773 0.012934 0.022391 -0.023425
4.08940 3.99421 6.92782 0.010255 -0.004780 -0.062578
8.27944 1.56572 6.86430 -0.008715 0.032833 -0.037698
5.51438 6.41293 6.80978 -0.000961 -0.010248 -0.008087
15.20617 8.78444 6.85522 -0.002194 0.007578 -0.038000
13.80252 6.40126 6.84095 0.012581 -0.001285 -0.016781
12.43156 8.77598 6.85751 0.007293 0.025315 -0.030188
2.72900 1.56457 6.87515 -0.016272 -0.007748 -0.019938
12.41527 3.97815 6.87142 -0.019158 0.014569 -0.017999
11.04897 1.57374 6.86287 -0.011479 0.012596 -0.024387
9.67399 3.97379 6.85276 -0.016325 0.017737 -0.042233
9.66246 8.77440 6.86118 -0.002665 0.002650 -0.030271
8.29190 6.38834 6.85456 -0.013079 0.000386 -0.053810
6.89450 8.78149 6.85269 -0.003519 0.003042 -0.040686
11.04644 6.37762 6.86271 -0.019065 0.013368 -0.031477
7.75529 3.51941 9.23961 -0.013140 0.120668 -0.097284
7.62859 5.08126 9.12745 0.114098 0.036291 -0.051859
5.31756 4.39397 9.30590 -0.038028 -0.066071 0.083954
4.17382 5.44638 9.26034 -0.094336 -0.091879 -0.037363
7.11741 4.26382 9.32633 -0.047023 -0.317088 0.201363
4.33057 4.47690 9.26245 0.062013 -0.084914 -0.101846
8.75227 4.28834 11.71352 -0.139647 -0.070857 0.200087
6.59873 5.51564 11.96990 0.003658 -0.081597 0.150679
7.32983 4.26382 12.01389 0.184990 0.267465 -0.068870
-----------------------------------------------------------------------------------
total drift: 0.000501 -0.000104 0.004276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4377512540 eV
energy without entropy= -455.4388749860 energy(sigma->0) = -455.43812583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.790
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.836
32 0.365 0.273 7.195 7.833
33 0.366 0.275 7.194 7.834
34 0.365 0.272 7.199 7.835
35 0.365 0.273 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 0.272 7.199 7.836
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.227 7.208 7.803
50 0.374 0.211 7.211 7.796
51 0.352 0.222 7.187 7.761
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.206 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.216 7.207 7.800
61 0.377 0.216 7.199 7.792
62 0.378 0.217 7.210 7.805
63 0.376 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.152 0.623 0.347 2.123
66 1.151 0.630 0.348 2.129
67 1.150 0.673 0.343 2.166
68 1.166 0.623 0.347 2.136
69 0.147 0.641 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.110 1.327
--------------------------------------------------
tot 29.42 21.37 462.32 513.10
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): 9636.362
User time (sec): 7337.047
System time (sec): 2299.316
Elapsed time (sec): 9655.430
Maximum memory used (kb): 217584.
Average memory used (kb): N/A
Minor page faults: 429476
Major page faults: 8
Voluntary context switches: 4599