./iterations/neb1_max1_image05_iter12_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 2024.09.25 12:53:48
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
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- 6 2.77 2 2.77 12 2.77 8 2.77 3 2.77 9 2.77 26 2.80 32 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 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 13 2.77 1 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 4 2.77 6 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 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 14 2.77 16 2.77 28 2.79 26 2.80
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 2.77 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 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
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 2.77 27 2.79 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.78 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 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 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.080- 34 2.76 24 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 38 2.77 23 2.77 37 2.77 19 2.77 31 2.77 39 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 31 2.76 27 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 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 19 2.77 26 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 2.75 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 19 2.77 41 2.77 18 2.77 31 2.77 26 2.77
27 2.77 7 2.79 14 2.80 3 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.78 3 2.79 12 2.80 4 2.80
27 0.248 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 33 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 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 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 46 2.78 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 2.77 36 2.77 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 31 2.77 21 2.77 30 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 17 2.76 19 2.77 21 2.77 36 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 2.77 38 2.77 23 2.77 21 2.77 35 2.77 33 2.77
37 2.77 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.76 19 2.77 36 2.77 43 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 49 2.77 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 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 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.75 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 63 2.81 54 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 29 2.77 44 2.77 40 2.77 30 2.77 46 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.68 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.78
50 2.79 53 2.79 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.81
51 0.162 0.416 0.238- 68 2.72 67 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81
53 2.81 34 2.85 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 37 2.80 48 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.77 47 2.78 43 2.79 49 2.79 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 52 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 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 2.73 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.81
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.515 0.364 0.318- 69 0.99 66 1.56 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.41 49 2.68 62 2.73
67 0.251 0.454 0.321- 70 1.00 68 1.57 66 2.41 51 2.72
68 0.091 0.560 0.319- 70 0.99 67 1.57 51 2.72
69 0.420 0.442 0.324- 65 0.99 66 0.99
70 0.159 0.459 0.318- 68 0.99 67 1.00
71 0.564 0.449 0.405-
72 0.306 0.578 0.415-
73 0.435 0.447 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663973880 0.665096530 0.999849170
0.414202920 0.914864640 0.999755140
0.414167280 0.665146460 0.999764490
0.164020500 0.915170760 0.999569150
0.914186530 0.414941000 0.000184110
0.914060530 0.165144530 0.999817550
0.664275760 0.414881300 0.999698820
0.164117100 0.165191010 0.000261730
0.913853840 0.915229060 0.999579890
0.913920720 0.665029650 0.999918350
0.664099090 0.914945770 0.999694100
0.163977940 0.665119470 0.999730240
0.664327680 0.164807850 0.999763560
0.414192330 0.414831670 0.999737220
0.414123100 0.164830560 0.000105890
0.164029240 0.414843900 0.000159640
0.747654800 0.747999240 0.078913390
0.747810360 0.498250670 0.078933720
0.497748740 0.748154400 0.078989180
0.998150470 0.497960630 0.079525540
0.497548310 0.998084640 0.078957460
0.247525730 0.248763860 0.079745550
0.247832680 0.998438930 0.078844420
0.998482030 0.248899230 0.079501780
0.497790990 0.498109700 0.078566070
0.247609180 0.748450200 0.078559190
0.247508750 0.498101010 0.078929170
0.997667290 0.747922170 0.078663970
0.747941060 0.248250320 0.078870490
0.747462860 0.998465310 0.078821320
0.497018990 0.248396340 0.078904750
0.997500420 0.998906680 0.078620670
0.329894230 0.331864990 0.157086570
0.081130560 0.581474800 0.156905800
0.082118820 0.332369920 0.158402000
0.830965640 0.581214600 0.156820310
0.580980860 0.081686250 0.156604520
0.581337270 0.831373360 0.156605850
0.331078880 0.081069490 0.156936300
0.831104880 0.831968270 0.156252300
0.581599640 0.580825780 0.156510820
0.581747580 0.330727850 0.156032350
0.331217760 0.582204400 0.155871050
0.832078110 0.330945700 0.156597610
0.330711260 0.831974440 0.156328640
0.081066580 0.082123380 0.156661170
0.080254470 0.832780780 0.155815070
0.831249740 0.081764910 0.156613320
0.414595600 0.414546600 0.233289800
0.415231390 0.162795260 0.235827740
0.161521850 0.415677420 0.238080110
0.664917580 0.164041110 0.235981700
0.163752750 0.667836820 0.234373060
0.914181510 0.915272220 0.235667870
0.911902290 0.666934820 0.235377340
0.664402870 0.914647800 0.235813410
0.164644840 0.163008170 0.236432480
0.912391870 0.414820170 0.236313660
0.914456350 0.164401640 0.236010810
0.665125580 0.414472780 0.235591180
0.414720820 0.914196680 0.235918730
0.415087810 0.665400240 0.235586680
0.164620440 0.914847850 0.235571230
0.664074480 0.664785200 0.235963850
0.514896320 0.364453870 0.317865020
0.422067300 0.526220720 0.314132510
0.251495390 0.453576790 0.321040280
0.091312870 0.559889460 0.318511760
0.419610240 0.441519900 0.323911090
0.159232280 0.459366480 0.317655200
0.563963000 0.449019960 0.405040990
0.305580030 0.578230520 0.415304630
0.435061380 0.446760470 0.413540860
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 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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)
0.66397388 0.66509653 0.99984917
0.41420292 0.91486464 0.99975514
0.41416728 0.66514646 0.99976449
0.16402050 0.91517076 0.99956915
0.91418653 0.41494100 0.00018411
0.91406053 0.16514453 0.99981755
0.66427576 0.41488130 0.99969882
0.16411710 0.16519101 0.00026173
0.91385384 0.91522906 0.99957989
0.91392072 0.66502965 0.99991835
0.66409909 0.91494577 0.99969410
0.16397794 0.66511947 0.99973024
0.66432768 0.16480785 0.99976356
0.41419233 0.41483167 0.99973722
0.41412310 0.16483056 0.00010589
0.16402924 0.41484390 0.00015964
0.74765480 0.74799924 0.07891339
0.74781036 0.49825067 0.07893372
0.49774874 0.74815440 0.07898918
0.99815047 0.49796063 0.07952554
0.49754831 0.99808464 0.07895746
0.24752573 0.24876386 0.07974555
0.24783268 0.99843893 0.07884442
0.99848203 0.24889923 0.07950178
0.49779099 0.49810970 0.07856607
0.24760918 0.74845020 0.07855919
0.24750875 0.49810101 0.07892917
0.99766729 0.74792217 0.07866397
0.74794106 0.24825032 0.07887049
0.74746286 0.99846531 0.07882132
0.49701899 0.24839634 0.07890475
0.99750042 0.99890668 0.07862067
0.32989423 0.33186499 0.15708657
0.08113056 0.58147480 0.15690580
0.08211882 0.33236992 0.15840200
0.83096564 0.58121460 0.15682031
0.58098086 0.08168625 0.15660452
0.58133727 0.83137336 0.15660585
0.33107888 0.08106949 0.15693630
0.83110488 0.83196827 0.15625230
0.58159964 0.58082578 0.15651082
0.58174758 0.33072785 0.15603235
0.33121776 0.58220440 0.15587105
0.83207811 0.33094570 0.15659761
0.33071126 0.83197444 0.15632864
0.08106658 0.08212338 0.15666117
0.08025447 0.83278078 0.15581507
0.83124974 0.08176491 0.15661332
0.41459560 0.41454660 0.23328980
0.41523139 0.16279526 0.23582774
0.16152185 0.41567742 0.23808011
0.66491758 0.16404111 0.23598170
0.16375275 0.66783682 0.23437306
0.91418151 0.91527222 0.23566787
0.91190229 0.66693482 0.23537734
0.66440287 0.91464780 0.23581341
0.16464484 0.16300817 0.23643248
0.91239187 0.41482017 0.23631366
0.91445635 0.16440164 0.23601081
0.66512558 0.41447278 0.23559118
0.41472082 0.91419668 0.23591873
0.41508781 0.66540024 0.23558668
0.16462044 0.91484785 0.23557123
0.66407448 0.66478520 0.23596385
0.51489632 0.36445387 0.31786502
0.42206730 0.52622072 0.31413251
0.25149539 0.45357679 0.32104028
0.09131287 0.55988946 0.31851176
0.41961024 0.44151990 0.32391109
0.15923228 0.45936648 0.31765520
0.56396300 0.44901996 0.40504099
0.30558003 0.57823052 0.41530463
0.43506138 0.44676047 0.41354086
position of ions in cartesian coordinates (Angst):
11.04834100 6.38594884 29.04802863
9.66373239 8.78410655 29.04529684
8.27903707 6.38642825 29.04556848
6.89168195 8.78704578 29.03989338
12.43569895 3.98407130 0.00534884
11.04956782 1.58564129 29.04711000
9.66463236 3.98349809 29.04366060
2.73527789 1.58608757 0.00760389
15.20533217 8.78760555 29.04020540
13.81910580 6.38530669 29.05003848
12.43475590 8.78488553 29.04352348
5.50506333 6.38616910 29.04457343
8.27893839 1.58240864 29.04554146
6.89170734 3.98302157 29.04477622
5.50507120 1.58262670 0.00307636
4.11824205 3.98313899 0.00463793
12.43566998 7.18194227 2.29262421
11.05292601 4.78397217 2.29321484
9.66584668 7.18343204 2.29482609
13.82681388 4.78118734 2.31040864
11.04910026 9.58314645 2.29390455
4.12330290 2.38851537 2.31680046
8.28249210 9.58654818 2.29062046
12.44983049 2.38981513 2.30971836
8.28020487 4.78261864 2.28253373
6.89421422 7.18627218 2.28233385
5.50530261 4.78253520 2.29308266
15.20710614 7.18120228 2.28537796
9.66851069 2.38358460 2.29137786
13.82198803 9.58680147 2.28994935
6.88737232 2.38498661 2.29237320
16.59657609 9.59103930 2.28411999
5.49718114 3.18641393 4.56374353
4.12286272 5.58305172 4.55849173
2.75291907 3.19126203 4.60195995
12.43476663 5.58055340 4.55600804
6.89410014 0.78431354 4.54973882
11.05390445 7.98246195 4.54977746
4.12004298 0.77839170 4.55937783
13.82635074 7.98817400 4.53950598
9.66791540 5.57682013 4.54701661
8.28315029 3.17549564 4.53311590
6.89959892 5.59005700 4.52842975
11.05974741 3.17758733 4.54953807
8.27857107 7.98823324 4.54172384
1.35402387 0.78851066 4.55138464
5.50625167 7.99597535 4.52680339
9.66924216 0.78506880 4.54999448
6.89459808 3.98028446 6.77763106
5.50607612 1.56308469 6.85136434
4.09506344 3.99114207 6.91680111
8.28122817 1.57504676 6.85583724
5.51763017 6.41225984 6.80910238
15.20920427 8.78801995 6.84671973
13.80728889 6.40359925 6.83827913
12.43647210 8.78202456 6.85094801
2.72902843 1.56512895 6.86893349
12.41513192 3.98291115 6.86548148
11.04983806 1.57850840 6.85668296
9.67178962 3.97957567 6.84449170
9.66577149 8.77769311 6.85400781
8.29064971 6.38886492 6.84436096
6.89654339 8.78394534 6.84391210
11.04773050 6.38295960 6.85531866
7.72893557 3.49931726 9.23474508
7.59649594 5.05252763 9.12630667
5.30268431 4.35503426 9.32699404
4.11609572 5.37579928 9.25353444
7.09972002 4.23926959 9.41039799
4.31186732 4.41062419 9.22864930
8.74172080 4.31128169 11.76741716
6.59332697 5.55190165 12.06560064
7.30007610 4.28958712 12.01435887
--------------------------------------------------------------------------------------------------------
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 4685 (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) : 0.4215190E+04 (-0.2537967E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.123965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010643 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157374
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400602.79092908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22158111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00239398
eigenvalues EBANDS = 2462.90116722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.18962533 eV
energy without entropy = 4215.19201931 energy(sigma->0) = 4215.19042333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321782E+04 (-0.3926709E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.123965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010643 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157374
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400602.79092908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22158111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00301832
eigenvalues EBANDS = -1858.88048609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.59265232 eV
energy without entropy = -106.58963400 energy(sigma->0) = -106.59164621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3208773E+03 (-0.2999878E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.123965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010643 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157374
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400602.79092908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22158111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01214343
eigenvalues EBANDS = -2179.77292032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.46992479 eV
energy without entropy = -427.48206823 energy(sigma->0) = -427.47397261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8466889E+01 (-0.8369558E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.123965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010643 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157374
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400602.79092908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22158111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01301591
eigenvalues EBANDS = -2188.24068226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.93681427 eV
energy without entropy = -435.94983017 energy(sigma->0) = -435.94115290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2784196E+00 (-0.2777100E+00)
number of electron 674.0000008 magnetization 69.8742694
augmentation part 188.3440909 magnetization 53.6310391
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.123965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99254E+01 rms(broyden)= 0.99249E+01
rms(prec ) = 0.10001E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157374
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400602.79092908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22158111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01303220
eigenvalues EBANDS = -2188.51911813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.21523383 eV
energy without entropy = -436.22826604 energy(sigma->0) = -436.21957790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4736276E+02 (-0.1097371E+02)
number of electron 674.0000009 magnetization 67.0622939
augmentation part 199.4350743 magnetization 50.8251061
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.806075 electrons x Angstroem
Tr[quadrupol] -14390.142961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019009 eV
added-field ion interaction 38.272781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71855E+01 rms(broyden)= 0.71848E+01
rms(prec ) = 0.76767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.90598875
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -399741.34787988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70848421
PAW double counting = 52053.07674127 -50344.91349865
entropy T*S EENTRO = 0.02479860
eigenvalues EBANDS = -2955.67380617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.85246926 eV
energy without entropy = -388.87726786 energy(sigma->0) = -388.86073546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.3833970E+03 (-0.4099878E+02)
number of electron 674.0000008 magnetization 65.4830962
augmentation part 182.1538077 magnetization 47.0790613
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.256347 electrons x Angstroem
Tr[quadrupol] -14403.402866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.145118 eV
added-field ion interaction -241.053913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14479E+02 rms(broyden)= 0.14479E+02
rms(prec ) = 0.19397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
1.0792 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.45318553
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400620.27332503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46409040
PAW double counting = 55996.85651514 -54321.97827164
entropy T*S EENTRO = -0.00161461
eigenvalues EBANDS = -2139.13671480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -772.24943238 eV
energy without entropy = -772.24781777 energy(sigma->0) = -772.24889418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) : 0.2755501E+03 (-0.1129721E+02)
number of electron 674.0000008 magnetization 62.6930728
augmentation part 196.1804210 magnetization 50.1843474
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.487129 electrons x Angstroem
Tr[quadrupol] -14406.545330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180969 eV
added-field ion interaction 95.827826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90709E+01 rms(broyden)= 0.90706E+01
rms(prec ) = 0.10312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.4079 0.3344 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.29907317
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400333.19944351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55971886
PAW double counting = 57941.33502860 -56290.93042759
entropy T*S EENTRO = -0.00293621
eigenvalues EBANDS = -2464.12704300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.69932707 eV
energy without entropy = -496.69639086 energy(sigma->0) = -496.69834833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.8786900E+02 (-0.6733775E+01)
number of electron 674.0000009 magnetization 60.3183506
augmentation part 200.9285212 magnetization 48.2618749
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.131088 electrons x Angstroem
Tr[quadrupol] -14384.297820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -5.833006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53864E+01 rms(broyden)= 0.53862E+01
rms(prec ) = 0.70130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.7053 0.6164 0.3861 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81870814
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -399710.03723776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66134285
PAW double counting = 60641.76731670 -59020.69123200
entropy T*S EENTRO = -0.00320639
eigenvalues EBANDS = -2872.71272603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83033186 eV
energy without entropy = -408.82712547 energy(sigma->0) = -408.82926307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.1229201E+02 (-0.4231381E+01)
number of electron 674.0000009 magnetization 58.6602361
augmentation part 200.1112396 magnetization 43.6635092
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.198339 electrons x Angstroem
Tr[quadrupol] -14406.605154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141383 eV
added-field ion interaction -84.700914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44564E+01 rms(broyden)= 0.44560E+01
rms(prec ) = 0.62922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.8622 0.6621 0.3947 0.3947 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.80991971
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400282.25451363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.50195317
PAW double counting = 61147.77583809 -59520.07869257
entropy T*S EENTRO = -0.01948265
eigenvalues EBANDS = -2216.64005159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.53832684 eV
energy without entropy = -396.51884420 energy(sigma->0) = -396.53183263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) : 0.6270054E+01 (-0.2395939E+01)
number of electron 674.0000009 magnetization 56.9133607
augmentation part 199.4611275 magnetization 41.3458047
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.531072 electrons x Angstroem
Tr[quadrupol] -14419.500350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008251 eV
added-field ion interaction -22.046458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45965E+01 rms(broyden)= 0.45963E+01
rms(prec ) = 0.58752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.1566 0.7384 0.4105 0.4105 0.1281 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.59750794
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400515.98712302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76222435
PAW double counting = 61625.56356661 -59999.45782358
entropy T*S EENTRO = -0.00185251
eigenvalues EBANDS = -2040.11147537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.26827295 eV
energy without entropy = -390.26642044 energy(sigma->0) = -390.26765544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) : 0.1437762E+02 (-0.7797288E+00)
number of electron 674.0000009 magnetization 55.9502763
augmentation part 200.4943587 magnetization 40.0931424
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.203532 electrons x Angstroem
Tr[quadrupol] -14410.964826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction 9.056509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28429E+01 rms(broyden)= 0.28419E+01
rms(prec ) = 0.35804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0691 0.6322 0.6322 0.3707 0.3707 0.1272 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.70751377
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400315.09461715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35390927
PAW double counting = 62364.95182763 -60748.06398584
entropy T*S EENTRO = 0.00507500
eigenvalues EBANDS = -2247.11707833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89065303 eV
energy without entropy = -375.89572804 energy(sigma->0) = -375.89234470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2471506E+00 (-0.3077889E+00)
number of electron 674.0000009 magnetization 55.3217501
augmentation part 200.8727209 magnetization 39.3035231
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.395815 electrons x Angstroem
Tr[quadrupol] -14406.254385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004583 eV
added-field ion interaction 12.888631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23789E+01 rms(broyden)= 0.23789E+01
rms(prec ) = 0.30685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
2.0835 0.4925 0.4925 0.5385 0.4012 0.4012 0.1275 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53626434
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400208.54576828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28783086
PAW double counting = 62124.74746276 -60506.03240696
entropy T*S EENTRO = -0.00166222
eigenvalues EBANDS = -2358.00192562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.64350248 eV
energy without entropy = -375.64184026 energy(sigma->0) = -375.64294841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.1022536E+01 (-0.1290272E+00)
number of electron 674.0000009 magnetization 53.9390222
augmentation part 200.9231839 magnetization 38.1966993
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.412204 electrons x Angstroem
Tr[quadrupol] -14403.248390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004971 eV
added-field ion interaction 10.962553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15768E+01 rms(broyden)= 0.15767E+01
rms(prec ) = 0.18872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.1305 0.7438 0.7438 0.6305 0.3889 0.3889 0.1274 0.2377 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.60979899
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400151.88776049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.59071604
PAW double counting = 62129.36107265 -60510.70581692
entropy T*S EENTRO = -0.01325590
eigenvalues EBANDS = -2409.94242385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.62096688 eV
energy without entropy = -374.60771097 energy(sigma->0) = -374.61654824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.2954591E+01 (-0.1211300E+00)
number of electron 674.0000009 magnetization 51.9371462
augmentation part 201.0498061 magnetization 36.0471928
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.474632 electrons x Angstroem
Tr[quadrupol] -14398.243170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006591 eV
added-field ion interaction 11.206695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12284E+01 rms(broyden)= 0.12283E+01
rms(prec ) = 0.13581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.0911 0.9021 0.9021 0.5415 0.5415 0.3655 0.3655 0.1274 0.2309 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85232069
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400054.97030551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52699156
PAW double counting = 62219.60557762 -60601.96699208
entropy T*S EENTRO = -0.00858594
eigenvalues EBANDS = -2505.98126721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.57555826 eV
energy without entropy = -377.56697232 energy(sigma->0) = -377.57269628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.5623227E+01 (-0.1246537E+00)
number of electron 674.0000009 magnetization 49.3607178
augmentation part 200.9581997 magnetization 34.1647202
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.570025 electrons x Angstroem
Tr[quadrupol] -14396.991173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009506 eV
added-field ion interaction 32.167274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14297E+01 rms(broyden)= 0.14297E+01
rms(prec ) = 0.17372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.8422 1.1258 1.1258 0.6848 0.6848 0.3598 0.3598 0.3382 0.1274 0.2420
0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.80998420
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400030.07526032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47787335
PAW double counting = 62163.41803689 -60544.27374290
entropy T*S EENTRO = -0.01576899
eigenvalues EBANDS = -2555.90660979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19878494 eV
energy without entropy = -383.18301595 energy(sigma->0) = -383.19352861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.4127061E+01 (-0.1630955E+00)
number of electron 674.0000009 magnetization 47.1636267
augmentation part 200.5619090 magnetization 32.1669254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.651717 electrons x Angstroem
Tr[quadrupol] -14397.345482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012426 eV
added-field ion interaction 25.110339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96641E+00 rms(broyden)= 0.96638E+00
rms(prec ) = 0.11007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.7940 1.7940 0.9319 0.6923 0.6923 0.5505 0.3562 0.3562 0.1274 0.2481
0.2229 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.75012992
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400064.53081531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86926500
PAW double counting = 62023.37019442 -60401.13046872
entropy T*S EENTRO = -0.00613985
eigenvalues EBANDS = -2519.01471425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32584616 eV
energy without entropy = -387.31970631 energy(sigma->0) = -387.32379955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.3626833E+01 (-0.8043931E-01)
number of electron 674.0000009 magnetization 44.5958679
augmentation part 200.4291343 magnetization 30.0360251
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.719490 electrons x Angstroem
Tr[quadrupol] -14398.106648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015145 eV
added-field ion interaction 42.748468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68314E+00 rms(broyden)= 0.68312E+00
rms(prec ) = 0.74530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.9501 1.9501 0.9313 0.6698 0.6698 0.6534 0.3696 0.3696 0.3924 0.1274
0.2383 0.2317 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.38554029
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400070.98702307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.21296081
PAW double counting = 62007.93373763 -60384.98000044
entropy T*S EENTRO = -0.00955321
eigenvalues EBANDS = -2531.87504407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.95267944 eV
energy without entropy = -390.94312623 energy(sigma->0) = -390.94949504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.3489043E+01 (-0.6534864E-01)
number of electron 674.0000009 magnetization 41.0590137
augmentation part 200.4488819 magnetization 27.2834292
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.784618 electrons x Angstroem
Tr[quadrupol] -14397.643291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018010 eV
added-field ion interaction 53.641101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67635E+00 rms(broyden)= 0.67634E+00
rms(prec ) = 0.76991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
2.1495 2.1495 0.9149 0.9149 0.7107 0.7107 0.6307 0.3666 0.3666 0.1274
0.3141 0.2411 0.2251 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.27530757
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400051.97527052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76000743
PAW double counting = 62047.05305443 -60424.63692278
entropy T*S EENTRO = -0.01362947
eigenvalues EBANDS = -2562.27097148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.44172220 eV
energy without entropy = -394.42809273 energy(sigma->0) = -394.43717904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.3680252E+01 (-0.1194688E+00)
number of electron 674.0000009 magnetization 37.6473173
augmentation part 200.4810873 magnetization 25.1189305
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.821679 electrons x Angstroem
Tr[quadrupol] -14397.162108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019752 eV
added-field ion interaction 56.174783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72528E+00 rms(broyden)= 0.72527E+00
rms(prec ) = 0.84645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.3125 2.3125 1.0890 1.0890 0.7036 0.7036 0.5660 0.3629 0.3629 0.4296
0.1274 0.3087 0.2387 0.2229 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.80724779
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400036.89088514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.33318152
PAW double counting = 62044.80113697 -60422.76183325
entropy T*S EENTRO = -0.01639393
eigenvalues EBANDS = -2580.76113128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.12197468 eV
energy without entropy = -398.10558075 energy(sigma->0) = -398.11651003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.2965009E+01 (-0.1110555E+00)
number of electron 674.0000009 magnetization 34.6975348
augmentation part 200.4179164 magnetization 23.4981113
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.820783 electrons x Angstroem
Tr[quadrupol] -14397.291626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019709 eV
added-field ion interaction 51.215681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68099E+00 rms(broyden)= 0.68098E+00
rms(prec ) = 0.78149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.6899 2.3411 1.2449 1.2449 0.6819 0.6819 0.5901 0.5901 0.3630 0.3630
0.1274 0.3348 0.1836 0.2223 0.2373 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.84818886
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400041.89949810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.30931294
PAW double counting = 62005.28026242 -60383.16411865
entropy T*S EENTRO = -0.01708455
eigenvalues EBANDS = -2571.81074926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08698372 eV
energy without entropy = -401.06989916 energy(sigma->0) = -401.08128887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.2619288E+01 (-0.7698592E-01)
number of electron 674.0000009 magnetization 29.2287946
augmentation part 200.3221926 magnetization 19.1126664
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.751441 electrons x Angstroem
Tr[quadrupol] -14397.904575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016520 eV
added-field ion interaction 44.646817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62085E+00 rms(broyden)= 0.62084E+00
rms(prec ) = 0.71604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
3.9215 2.3266 1.3954 1.3954 0.6829 0.6829 0.6643 0.6643 0.3642 0.3642
0.4296 0.1274 0.2928 0.2413 0.2246 0.1835 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.28251441
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400056.26186901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35404411
PAW double counting = 61939.98114155 -60317.50780694
entropy T*S EENTRO = -0.01621482
eigenvalues EBANDS = -2551.90478345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.70627151 eV
energy without entropy = -403.69005670 energy(sigma->0) = -403.70086658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) :-0.4017505E+01 (-0.1806155E+00)
number of electron 674.0000009 magnetization 26.2152729
augmentation part 200.1167550 magnetization 18.4028852
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.553747 electrons x Angstroem
Tr[quadrupol] -14399.320776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008971 eV
added-field ion interaction 26.292126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65283E+00 rms(broyden)= 0.65281E+00
rms(prec ) = 0.77578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
4.4637 2.4311 1.4298 1.4298 0.6882 0.6882 0.6674 0.6674 0.5247 0.3642
0.3642 0.1274 0.2869 0.2869 0.2351 0.2245 0.1837 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.93537167
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400090.23108984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32904103
PAW double counting = 61814.51540503 -60191.41210581
entropy T*S EENTRO = -0.02317911
eigenvalues EBANDS = -2501.20392235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72377675 eV
energy without entropy = -407.70059765 energy(sigma->0) = -407.71605038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.1754723E+01 (-0.5224008E-01)
number of electron 674.0000009 magnetization 25.5063041
augmentation part 200.0234063 magnetization 19.1585418
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.386410 electrons x Angstroem
Tr[quadrupol] -14400.607595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004368 eV
added-field ion interaction 16.041098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67146E+00 rms(broyden)= 0.67145E+00
rms(prec ) = 0.80921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
4.4298 2.3977 1.4223 1.4223 0.6875 0.6875 0.6725 0.6725 0.5259 0.3642
0.3642 0.1274 0.2920 0.2920 0.2369 0.2245 0.1836 0.1894 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68894631
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400115.21666048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96916127
PAW double counting = 61737.67203703 -60114.24135802
entropy T*S EENTRO = -0.02199646
eigenvalues EBANDS = -2466.69533237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47850009 eV
energy without entropy = -409.45650363 energy(sigma->0) = -409.47116794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.1749564E+00 (-0.4766877E-02)
number of electron 674.0000009 magnetization 24.7316128
augmentation part 200.0099532 magnetization 18.7048087
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341303 electrons x Angstroem
Tr[quadrupol] -14401.005396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003408 eV
added-field ion interaction 13.150248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65389E+00 rms(broyden)= 0.65389E+00
rms(prec ) = 0.78733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
4.4238 2.3941 1.4212 1.4212 0.6878 0.6878 0.6742 0.6742 0.5302 0.2535
0.3642 0.3642 0.1274 0.2933 0.2933 0.2368 0.2245 0.1836 0.1893 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79905712
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400122.39270850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84301309
PAW double counting = 61719.22533078 -60095.73275500
entropy T*S EENTRO = -0.02161036
eigenvalues EBANDS = -2456.74048619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65345644 eV
energy without entropy = -409.63184608 energy(sigma->0) = -409.64625299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.2882884E+00 (-0.3762451E-02)
number of electron 674.0000009 magnetization 24.6755448
augmentation part 199.9918742 magnetization 19.0444999
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.343399 electrons x Angstroem
Tr[quadrupol] -14402.277834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003450 eV
added-field ion interaction 27.575086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61938E+00 rms(broyden)= 0.61938E+00
rms(prec ) = 0.72721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
4.4173 2.3804 1.4167 1.4167 0.9293 0.6910 0.6910 0.6716 0.6716 0.5493
0.3642 0.3642 0.1274 0.2899 0.2899 0.2848 0.2848 0.2364 0.2245 0.1836
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.22385284
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400130.19308810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55498213
PAW double counting = 61702.46698093 -60078.94656545
entropy T*S EENTRO = -0.02191305
eigenvalues EBANDS = -2463.39269675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94174483 eV
energy without entropy = -409.91983177 energy(sigma->0) = -409.93444047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.1652404E+00 (-0.5298871E-03)
number of electron 674.0000009 magnetization 24.6941242
augmentation part 199.9910651 magnetization 19.0893866
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.367982 electrons x Angstroem
Tr[quadrupol] -14402.760966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003962 eV
added-field ion interaction 37.234549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60269E+00 rms(broyden)= 0.60269E+00
rms(prec ) = 0.70005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
4.4692 2.3805 1.4256 1.4256 1.0718 0.6923 0.6923 0.6537 0.6537 0.5472
0.3643 0.3643 0.3535 0.3535 0.1274 0.2872 0.2795 0.2365 0.2246 0.1836
0.1896 0.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.88280391
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400130.60626764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37361983
PAW double counting = 61701.38979408 -60077.87114005
entropy T*S EENTRO = -0.02262390
eigenvalues EBANDS = -2472.61987405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10698520 eV
energy without entropy = -410.08436131 energy(sigma->0) = -410.09944390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8509094E-01 (-0.1217084E-03)
number of electron 674.0000009 magnetization 25.4608417
augmentation part 199.9891164 magnetization 19.8422145
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.387914 electrons x Angstroem
Tr[quadrupol] -14402.904634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004402 eV
added-field ion interaction 42.723619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58043E+00 rms(broyden)= 0.58043E+00
rms(prec ) = 0.66365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
4.4061 2.3551 2.3311 1.4262 1.4262 0.7073 0.7073 0.6458 0.6458 0.5989
0.5989 0.4497 0.3642 0.3642 0.1274 0.3006 0.2705 0.2405 0.2230 0.1835
0.1898 0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.37143335
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400131.19431895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26872953
PAW double counting = 61702.15817283 -60078.64050975
entropy T*S EENTRO = -0.02368988
eigenvalues EBANDS = -2477.49859589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19207614 eV
energy without entropy = -410.16838626 energy(sigma->0) = -410.18417951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13955
total energy-change (2. order) : 0.8733825E-01 (-0.1479280E-02)
number of electron 674.0000009 magnetization 28.3906194
augmentation part 199.9884117 magnetization 22.3024401
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.457438 electrons x Angstroem
Tr[quadrupol] -14403.287390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006122 eV
added-field ion interaction 53.110343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48136E+00 rms(broyden)= 0.48136E+00
rms(prec ) = 0.50812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
5.1007 4.8440 2.2497 1.4180 1.4180 0.7001 0.7001 0.7979 0.7979 0.5786
0.5538 0.5538 0.3653 0.3653 0.3960 0.3960 0.1274 0.2892 0.2581 0.2290
0.2290 0.1837 0.1901 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.75643768
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400131.36372212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30194541
PAW double counting = 61718.29103143 -60094.80737558
entropy T*S EENTRO = -0.02845558
eigenvalues EBANDS = -2487.62130177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10473789 eV
energy without entropy = -410.07628232 energy(sigma->0) = -410.09525270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17751
total energy-change (2. order) :-0.4343275E+00 (-0.2150635E-01)
number of electron 674.0000009 magnetization 31.9266894
augmentation part 199.9930654 magnetization 24.0944386
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.600160 electrons x Angstroem
Tr[quadrupol] -14402.700908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010538 eV
added-field ion interaction 44.611789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58105E+00 rms(broyden)= 0.58102E+00
rms(prec ) = 0.69342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
6.4440 5.4792 2.2734 1.4275 1.4275 0.8544 0.8544 0.6936 0.6936 0.6479
0.5428 0.5428 0.3656 0.3656 0.4164 0.4164 0.1274 0.2878 0.2641 0.2354
0.2241 0.2147 0.1837 0.1896 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.25346798
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400135.58588302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30035807
PAW double counting = 61767.42295914 -60144.05023439
entropy T*S EENTRO = -0.02072450
eigenvalues EBANDS = -2475.22571127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53906537 eV
energy without entropy = -410.51834087 energy(sigma->0) = -410.53215720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17840
total energy-change (2. order) :-0.6169949E+00 (-0.2374155E-01)
number of electron 674.0000009 magnetization 35.0851738
augmentation part 199.9740894 magnetization 25.5370063
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.773249 electrons x Angstroem
Tr[quadrupol] -14402.264115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017492 eV
added-field ion interaction 45.942567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92629E+00 rms(broyden)= 0.92627E+00
rms(prec ) = 0.12482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
7.4567 5.3775 2.3020 1.4391 1.4391 0.8647 0.8647 0.6912 0.6912 0.6078
0.5364 0.5364 0.4434 0.4434 0.3657 0.3657 0.2910 0.1274 0.2618 0.2395
0.2213 0.2213 0.1837 0.1894 0.1611 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.57729124
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400139.21619359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71253290
PAW double counting = 61819.96081046 -60196.69853927
entropy T*S EENTRO = -0.01598477
eigenvalues EBANDS = -2473.84267981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15606023 eV
energy without entropy = -411.14007546 energy(sigma->0) = -411.15073197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16709
total energy-change (2. order) : 0.1010521E+01 (-0.9998801E-02)
number of electron 674.0000009 magnetization 26.4288601
augmentation part 199.9636517 magnetization 15.9579171
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.905718 electrons x Angstroem
Tr[quadrupol] -14401.334167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023999 eV
added-field ion interaction 45.706208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.15836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
6.4429 4.6208 2.2911 1.4531 1.4531 0.5442 0.8012 0.8012 0.6898 0.6898
0.6462 0.6462 0.6468 0.3647 0.3647 0.4089 0.4089 0.3437 0.1274 0.2789
0.2649 0.2290 0.2290 0.1837 0.1895 0.1895 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.33442543
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400132.00356667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40453102
PAW double counting = 61866.20124187 -60243.00827958
entropy T*S EENTRO = -0.00434432
eigenvalues EBANDS = -2481.43624925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14553888 eV
energy without entropy = -410.14119456 energy(sigma->0) = -410.14409078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17901
total energy-change (2. order) :-0.1903911E+00 (-0.8431797E-01)
number of electron 674.0000009 magnetization 21.3090063
augmentation part 199.9322501 magnetization 14.0188503
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.431913 electrons x Angstroem
Tr[quadrupol] -14403.406394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005458 eV
added-field ion interaction 11.486695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71687E+00 rms(broyden)= 0.71684E+00
rms(prec ) = 0.91308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
7.5856 2.8280 2.3240 1.5466 1.4983 1.4983 0.9203 0.9203 0.6952 0.6952
0.6666 0.6666 0.5210 0.5210 0.3644 0.3644 0.3874 0.3874 0.1274 0.3030
0.2720 0.2720 0.2308 0.2287 0.1905 0.1836 0.1804 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.13345368
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400171.38663206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06448712
PAW double counting = 61732.88989298 -60109.41018839
entropy T*S EENTRO = -0.02561291
eigenvalues EBANDS = -2406.96803300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33592995 eV
energy without entropy = -410.31031704 energy(sigma->0) = -410.32739232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17552
total energy-change (2. order) :-0.2258939E+01 (-0.4490227E-01)
number of electron 674.0000009 magnetization 14.2107969
augmentation part 199.8742618 magnetization 9.1405770
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.128239 electrons x Angstroem
Tr[quadrupol] -14406.876688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 2.262647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83835E+00 rms(broyden)= 0.83834E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
10.2094 2.3106 2.3106 2.2549 1.5722 1.5722 1.0375 1.0375 0.6986 0.6986
0.6707 0.6707 0.5833 0.4617 0.4617 0.3647 0.3647 0.3973 0.3973 0.1274
0.2906 0.2501 0.2501 0.2293 0.2293 0.1906 0.1836 0.1838 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91438287
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400221.13502216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03840292
PAW double counting = 61656.72230749 -60033.04024819
entropy T*S EENTRO = -0.01820981
eigenvalues EBANDS = -2348.44318508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59486934 eV
energy without entropy = -412.57665953 energy(sigma->0) = -412.58879940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17817
total energy-change (2. order) :-0.8904232E+00 (-0.3875164E-01)
number of electron 674.0000009 magnetization 7.8611551
augmentation part 199.8591331 magnetization 5.3674733
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.190389 electrons x Angstroem
Tr[quadrupol] -14410.731895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -11.311952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81769E+00 rms(broyden)= 0.81768E+00
rms(prec ) = 0.99518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
13.4244 2.1729 2.1729 2.1689 1.6636 1.6636 1.0491 1.0491 0.7007 0.7007
0.6641 0.6641 0.6546 0.4862 0.4862 0.3650 0.3650 0.3993 0.3993 0.1274
0.2940 0.2655 0.2655 0.2289 0.2289 0.2068 0.1912 0.1836 0.1827 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33920467
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400269.11414461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07401564
PAW double counting = 61573.08572898 -59949.37251061
entropy T*S EENTRO = -0.00646156
eigenvalues EBANDS = -2286.85782768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48529255 eV
energy without entropy = -413.47883099 energy(sigma->0) = -413.48313870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17543
total energy-change (2. order) :-0.8913536E+00 (-0.2628367E-01)
number of electron 674.0000009 magnetization 4.8468544
augmentation part 199.8636637 magnetization 3.6565786
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.502313 electrons x Angstroem
Tr[quadrupol] -14413.691753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007382 eV
added-field ion interaction -19.353870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64678E+00 rms(broyden)= 0.64677E+00
rms(prec ) = 0.76601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
14.9993 2.0216 2.0216 2.1409 1.7175 1.7175 1.0072 1.0072 0.7036 0.7036
0.6624 0.6624 0.6831 0.4996 0.4996 0.3651 0.3651 0.3882 0.3882 0.1274
0.2771 0.2771 0.2606 0.2461 0.2461 0.2245 0.1646 0.1945 0.1822 0.1848
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.29096517
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400302.73438257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04842143
PAW double counting = 61506.07532380 -59882.43398602
entropy T*S EENTRO = 0.00876819
eigenvalues EBANDS = -2244.99845881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37664620 eV
energy without entropy = -414.38541439 energy(sigma->0) = -414.37956893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16143
total energy-change (2. order) :-0.1945983E+00 (-0.6176122E-02)
number of electron 674.0000009 magnetization 4.4904299
augmentation part 199.8473033 magnetization 3.8012492
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.642355 electrons x Angstroem
Tr[quadrupol] -14414.662561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012071 eV
added-field ion interaction -18.999941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50050E+00 rms(broyden)= 0.50047E+00
rms(prec ) = 0.55008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
15.2461 1.9734 1.9734 2.1404 1.7313 1.7313 0.9899 0.9899 0.7033 0.7033
0.6612 0.6612 0.6853 0.4841 0.4841 0.3653 0.3653 0.3820 0.3820 0.2692
0.2692 0.1274 0.2860 0.2541 0.2541 0.2291 0.2291 0.1899 0.1840 0.1825
0.1651 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.64020401
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400309.75221827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68870150
PAW double counting = 61473.84713407 -59850.24067201
entropy T*S EENTRO = 0.00688071
eigenvalues EBANDS = -2238.12797714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57124451 eV
energy without entropy = -414.57812522 energy(sigma->0) = -414.57353808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) : 0.1097625E-01 (-0.8985758E-03)
number of electron 674.0000009 magnetization 4.8453023
augmentation part 199.8724317 magnetization 4.2137103
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.650834 electrons x Angstroem
Tr[quadrupol] -14414.510538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012392 eV
added-field ion interaction -15.367060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44338E+00 rms(broyden)= 0.44338E+00
rms(prec ) = 0.46973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
15.6124 1.9271 1.9271 2.0533 1.7802 1.7802 0.9951 0.9951 0.7014 0.7014
0.7401 0.7401 0.6222 0.6222 0.6319 0.5171 0.5171 0.3647 0.3647 0.3903
0.3903 0.1274 0.3027 0.2828 0.2581 0.2318 0.2318 0.2266 0.1908 0.1836
0.1831 0.1661 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.27276413
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400303.62244927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63606728
PAW double counting = 61470.94800800 -59847.35630131
entropy T*S EENTRO = 0.00595010
eigenvalues EBANDS = -2247.81100980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56026826 eV
energy without entropy = -414.56621836 energy(sigma->0) = -414.56225162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14690
total energy-change (2. order) :-0.2459378E+00 (-0.2063015E-02)
number of electron 674.0000009 magnetization 5.0471015
augmentation part 199.8996635 magnetization 4.3314593
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.630573 electrons x Angstroem
Tr[quadrupol] -14414.087512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011633 eV
added-field ion interaction -13.007268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37396E+00 rms(broyden)= 0.37396E+00
rms(prec ) = 0.39047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
16.9178 1.8910 1.8910 1.9725 1.9725 1.6830 0.9503 0.9503 0.9971 0.9971
0.8511 0.8511 0.7016 0.7016 0.5840 0.5378 0.5378 0.3647 0.3647 0.3996
0.3876 0.3876 0.1274 0.2954 0.2655 0.2655 0.2282 0.2282 0.2298 0.1907
0.1837 0.1833 0.1651 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.63331606
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400292.12232640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28740472
PAW double counting = 61506.32653535 -59883.02111162
entropy T*S EENTRO = 0.00551438
eigenvalues EBANDS = -2261.28224116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80620604 eV
energy without entropy = -414.81172042 energy(sigma->0) = -414.80804417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15591
total energy-change (2. order) :-0.6001832E+00 (-0.4029572E-02)
number of electron 674.0000009 magnetization 5.0206010
augmentation part 199.9372111 magnetization 4.2712470
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.617953 electrons x Angstroem
Tr[quadrupol] -14413.760347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011172 eV
added-field ion interaction -12.746947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27643E+00 rms(broyden)= 0.27642E+00
rms(prec ) = 0.29006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
18.2855 2.1882 2.1882 1.7531 1.7531 1.4690 1.2852 1.2852 1.0419 1.0419
0.8182 0.8182 0.6986 0.6986 0.5639 0.5639 0.5457 0.5457 0.3646 0.3646
0.3957 0.3957 0.3386 0.1274 0.2891 0.2595 0.2595 0.2291 0.2291 0.2247
0.1907 0.1836 0.1834 0.1651 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89409837
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400277.52341331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44707495
PAW double counting = 61578.28402537 -59955.70397085
entropy T*S EENTRO = 0.00663279
eigenvalues EBANDS = -2275.17753921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40638927 eV
energy without entropy = -415.41302206 energy(sigma->0) = -415.40860020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15466
total energy-change (2. order) :-0.6576292E+00 (-0.3442891E-02)
number of electron 674.0000009 magnetization 4.7277076
augmentation part 200.0057425 magnetization 3.9459548
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.577484 electrons x Angstroem
Tr[quadrupol] -14412.665183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009756 eV
added-field ion interaction -30.865169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22398E+00 rms(broyden)= 0.22397E+00
rms(prec ) = 0.24354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
19.0351 2.3073 2.3073 1.5923 1.5923 1.5563 1.5563 1.5043 1.0642 1.0642
0.7676 0.7676 0.6918 0.6918 0.5984 0.5984 0.5041 0.5041 0.5071 0.3646
0.3646 0.3987 0.3987 0.1274 0.2957 0.2782 0.2554 0.2554 0.2293 0.2293
0.2212 0.1907 0.1837 0.1834 0.1651 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.77729098
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400257.06027258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57893477
PAW double counting = 61611.66549173 -59989.53457070
entropy T*S EENTRO = 0.00649643
eigenvalues EBANDS = -2276.86409168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06401842 eV
energy without entropy = -416.07051486 energy(sigma->0) = -416.06618390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15027
total energy-change (2. order) :-0.5021844E+00 (-0.2449422E-02)
number of electron 674.0000009 magnetization 4.6171186
augmentation part 200.0520504 magnetization 3.8925843
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.517293 electrons x Angstroem
Tr[quadrupol] -14411.872502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007829 eV
added-field ion interaction -35.365186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22961E+00 rms(broyden)= 0.22960E+00
rms(prec ) = 0.27534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
19.3835 2.3960 2.3960 1.7143 1.7143 1.5489 1.5489 1.5344 1.0761 1.0761
0.7524 0.7524 0.6937 0.6937 0.6614 0.6614 0.5274 0.5274 0.5292 0.3647
0.3647 0.3938 0.3938 0.3343 0.1274 0.2981 0.2647 0.2647 0.2388 0.2311
0.2274 0.2251 0.1907 0.1836 0.1834 0.1651 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.27920251
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400237.76987271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97794824
PAW double counting = 61615.70639284 -59993.71134586
entropy T*S EENTRO = 0.00777184
eigenvalues EBANDS = -2291.42300237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56620287 eV
energy without entropy = -416.57397471 energy(sigma->0) = -416.56879348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14060
total energy-change (2. order) :-0.1329677E+00 (-0.1737851E-02)
number of electron 674.0000009 magnetization 4.4117596
augmentation part 200.0686947 magnetization 3.6921249
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.462595 electrons x Angstroem
Tr[quadrupol] -14411.235028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006261 eV
added-field ion interaction -34.386140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23571E+00 rms(broyden)= 0.23571E+00
rms(prec ) = 0.29262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
19.6069 2.4300 2.4300 1.8256 1.8256 1.5300 1.5300 1.5080 1.0977 1.0977
0.7685 0.7685 0.6961 0.6961 0.6975 0.6975 0.5245 0.5245 0.5171 0.3647
0.3647 0.3920 0.3920 0.3963 0.1274 0.3254 0.2839 0.2608 0.2608 0.2371
0.2293 0.2293 0.2165 0.1907 0.1837 0.1834 0.1651 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.25981660
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400221.43033539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81864292
PAW double counting = 61625.00483635 -60003.08437408
entropy T*S EENTRO = 0.00771751
eigenvalues EBANDS = -2308.64217709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69917054 eV
energy without entropy = -416.70688805 energy(sigma->0) = -416.70174304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12996
total energy-change (2. order) : 0.5668411E-01 (-0.9655253E-03)
number of electron 674.0000009 magnetization 3.8094729
augmentation part 200.0791324 magnetization 3.1147034
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.427072 electrons x Angstroem
Tr[quadrupol] -14410.783506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005336 eV
added-field ion interaction -33.019855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22729E+00 rms(broyden)= 0.22729E+00
rms(prec ) = 0.28602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
20.0912 2.4868 2.4868 1.9683 1.9683 1.5261 1.5261 1.4510 1.1403 1.1403
0.8203 0.8203 0.6981 0.6981 0.7569 0.7569 0.5525 0.5525 0.5199 0.5199
0.3647 0.3647 0.4007 0.4007 0.3507 0.1274 0.2917 0.2632 0.2632 0.2469
0.2294 0.2294 0.2193 0.1651 0.1623 0.1836 0.1834 0.1907 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.62702616
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400209.23859270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85074105
PAW double counting = 61632.93590398 -60011.07550914
entropy T*S EENTRO = 0.00702886
eigenvalues EBANDS = -2322.11578727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64248643 eV
energy without entropy = -416.64951529 energy(sigma->0) = -416.64482938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13121
total energy-change (2. order) :-0.9829755E-01 (-0.1166559E-02)
number of electron 674.0000009 magnetization 2.2696598
augmentation part 200.0936548 magnetization 1.6835319
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.416802 electrons x Angstroem
Tr[quadrupol] -14410.916154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005082 eV
added-field ion interaction -21.033516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20009E+00 rms(broyden)= 0.20009E+00
rms(prec ) = 0.25314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
21.0290 2.5859 2.5859 2.0275 2.0275 1.5486 1.5486 1.4048 1.2638 1.2638
0.8352 0.8352 0.7990 0.7990 0.6970 0.6970 0.5710 0.5710 0.5638 0.5638
0.3647 0.3647 0.4353 0.3951 0.3951 0.1274 0.3078 0.2943 0.2637 0.2637
0.2390 0.2294 0.2294 0.2227 0.1907 0.1837 0.1834 0.1651 0.1623 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.61361812
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400195.26035638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70497288
PAW double counting = 61638.03542279 -60016.23194277
entropy T*S EENTRO = 0.00615658
eigenvalues EBANDS = -2347.97535781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74078398 eV
energy without entropy = -416.74694056 energy(sigma->0) = -416.74283617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14388
total energy-change (2. order) :-0.3263664E+00 (-0.2704887E-02)
number of electron 674.0000009 magnetization 0.9999997
augmentation part 200.1250089 magnetization 0.7020172
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.364750 electrons x Angstroem
Tr[quadrupol] -14410.222762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003892 eV
added-field ion interaction -21.671574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20817E+00 rms(broyden)= 0.20817E+00
rms(prec ) = 0.28322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
21.8811 2.7583 2.7583 1.9237 1.9237 1.5749 1.5749 1.4364 1.4364 1.3947
0.8269 0.8269 0.8260 0.8260 0.6961 0.6961 0.6184 0.6184 0.5825 0.5825
0.5497 0.3647 0.3647 0.3935 0.3935 0.3577 0.1274 0.3108 0.2898 0.2611
0.2611 0.2379 0.2294 0.2294 0.2214 0.1907 0.1837 0.1834 0.1623 0.1651
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.97675058
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400173.00349138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30071906
PAW double counting = 61636.70230976 -60014.93378830
entropy T*S EENTRO = 0.00295844
eigenvalues EBANDS = -2369.47931116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06715037 eV
energy without entropy = -417.07010881 energy(sigma->0) = -417.06813651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13504
total energy-change (2. order) :-0.5593919E-01 (-0.1252199E-02)
number of electron 674.0000009 magnetization 0.2942326
augmentation part 200.1387255 magnetization 0.2445292
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.349535 electrons x Angstroem
Tr[quadrupol] -14409.859387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003574 eV
added-field ion interaction -14.510281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14883E+00 rms(broyden)= 0.14883E+00
rms(prec ) = 0.19637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
22.5518 2.8565 2.8565 1.8439 1.8439 1.5881 1.5881 1.4917 1.4917 1.4139
0.8263 0.8263 0.8608 0.8608 0.6959 0.6959 0.7047 0.7047 0.5441 0.5441
0.5827 0.3647 0.3647 0.4102 0.4102 0.3828 0.3828 0.1274 0.2950 0.2950
0.2612 0.2612 0.2379 0.2293 0.2293 0.2217 0.1907 0.1837 0.1834 0.1623
0.1651 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13836107
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400154.04306646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13858659
PAW double counting = 61637.35952533 -60015.61580277
entropy T*S EENTRO = 0.00191964
eigenvalues EBANDS = -2395.46931559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12308956 eV
energy without entropy = -417.12500920 energy(sigma->0) = -417.12372944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.1269553E+00 (-0.4168578E-03)
number of electron 674.0000009 magnetization -0.0659126
augmentation part 200.1487271 magnetization 0.0200082
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.339197 electrons x Angstroem
Tr[quadrupol] -14409.302806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003366 eV
added-field ion interaction -16.105192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12363E+00 rms(broyden)= 0.12363E+00
rms(prec ) = 0.15613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
22.8852 2.9224 2.9224 1.5935 1.5935 1.8275 1.8275 1.5001 1.5001 1.4614
0.8230 0.8230 0.9520 0.9520 0.6964 0.6964 0.7629 0.7629 0.6298 0.5617
0.5617 0.3647 0.3647 0.4377 0.4377 0.4002 0.4002 0.1274 0.3164 0.3013
0.2900 0.2599 0.2599 0.2377 0.2293 0.2293 0.2217 0.1907 0.1837 0.1834
0.1623 0.1651 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54365881
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400141.68843307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93820966
PAW double counting = 61636.35594811 -60014.63474878
entropy T*S EENTRO = 0.00168341
eigenvalues EBANDS = -2406.13306567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25004491 eV
energy without entropy = -417.25172832 energy(sigma->0) = -417.25060604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.9382748E-01 (-0.2733508E-03)
number of electron 674.0000009 magnetization -0.0996606
augmentation part 200.1594550 magnetization 0.0499342
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.316661 electrons x Angstroem
Tr[quadrupol] -14408.696604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002934 eV
added-field ion interaction -15.035192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10225E+00 rms(broyden)= 0.10225E+00
rms(prec ) = 0.12508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
23.0261 3.1771 2.8349 1.5940 1.5940 1.8357 1.8357 1.5512 1.5512 1.6012
1.1016 1.1016 0.8207 0.8207 0.8000 0.8000 0.6964 0.6964 0.7081 0.5675
0.5675 0.5215 0.5215 0.3647 0.3647 0.3981 0.3981 0.3669 0.1274 0.3142
0.2923 0.2781 0.2604 0.2604 0.2377 0.2293 0.2293 0.2216 0.1907 0.1834
0.1837 0.1623 0.1651 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.61409063
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400126.59202548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77007623
PAW double counting = 61637.47258936 -60015.78740554
entropy T*S EENTRO = 0.00200583
eigenvalues EBANDS = -2422.18990603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34387238 eV
energy without entropy = -417.34587821 energy(sigma->0) = -417.34454099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.1060209E+00 (-0.2863814E-03)
number of electron 674.0000009 magnetization -0.0578995
augmentation part 200.1714784 magnetization 0.0868388
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.266525 electrons x Angstroem
Tr[quadrupol] -14407.925639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002078 eV
added-field ion interaction -11.859500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10224E+00 rms(broyden)= 0.10224E+00
rms(prec ) = 0.13286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
23.2025 3.5210 1.7037 1.7037 1.7028 1.7028 1.8971 1.6090 0.8407 0.8407
1.0626 1.0626 0.8045 0.8045 0.8320 0.6352 0.6352 0.4763 0.4763 0.4978
0.4315 0.4315 0.4026 0.1315 0.1315 0.3369 0.3369 0.3024 0.2898 0.2682
0.2621 0.2426 0.2374 0.2266 0.2197 0.1631 0.1657 0.1887 0.1832 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79063823
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400107.92726710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60311701
PAW double counting = 61641.75944512 -60020.11330139
entropy T*S EENTRO = 0.00189221
eigenvalues EBANDS = -2443.93111998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44989328 eV
energy without entropy = -417.45178549 energy(sigma->0) = -417.45052401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.6342903E-01 (-0.3270352E-03)
number of electron 674.0000009 magnetization 0.0192772
augmentation part 200.1818341 magnetization 0.1356061
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206521 electrons x Angstroem
Tr[quadrupol] -14407.075986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction -7.957149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11235E+00 rms(broyden)= 0.11235E+00
rms(prec ) = 0.15595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
23.3218 3.4828 2.2689 1.6939 1.6939 1.6862 1.6862 1.3311 1.3311 0.8379
0.8379 0.9716 0.9716 0.8142 0.8142 0.6201 0.6201 0.5104 0.5104 0.5390
0.5390 0.4139 0.4139 0.1322 0.1322 0.3579 0.3579 0.3195 0.1631 0.1657
0.1885 0.1841 0.1832 0.2895 0.2941 0.2664 0.2195 0.2266 0.2522 0.2373
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69381955
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400088.02831444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48898543
PAW double counting = 61646.97191062 -60025.37526625
entropy T*S EENTRO = 0.00199125
eigenvalues EBANDS = -2467.63315108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51332230 eV
energy without entropy = -417.51531356 energy(sigma->0) = -417.51398605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.4140151E-02 (-0.9822686E-04)
number of electron 674.0000009 magnetization 0.1907137
augmentation part 200.1824571 magnetization 0.2787683
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.181367 electrons x Angstroem
Tr[quadrupol] -14406.642617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction -6.446853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11301E+00 rms(broyden)= 0.11301E+00
rms(prec ) = 0.15932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
23.2737 3.4508 2.5497 1.6985 1.6985 1.7258 1.7258 1.5963 1.2043 0.8268
0.8268 1.0038 1.0038 0.8167 0.8167 0.6546 0.6546 0.6103 0.6103 0.5219
0.5219 0.4313 0.3956 0.3956 0.1319 0.1319 0.3570 0.3540 0.3182 0.1630
0.1658 0.1889 0.1833 0.1841 0.2883 0.2951 0.2653 0.2196 0.2266 0.2373
0.2422 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20440130
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400080.20433355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47880148
PAW double counting = 61647.33364679 -60025.73722484
entropy T*S EENTRO = 0.00181835
eigenvalues EBANDS = -2476.96127462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51746245 eV
energy without entropy = -417.51928081 energy(sigma->0) = -417.51806857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2620485E-01 (-0.1471985E-03)
number of electron 674.0000009 magnetization 0.3319953
augmentation part 200.1803779 magnetization 0.3693395
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.150409 electrons x Angstroem
Tr[quadrupol] -14406.011467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction -4.448872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10554E+00 rms(broyden)= 0.10554E+00
rms(prec ) = 0.15040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
23.1888 3.8061 2.7703 1.6986 1.6986 1.7769 1.7769 2.0003 1.2101 1.2101
0.8284 0.8284 0.9478 0.9478 0.8157 0.8157 0.6613 0.6613 0.5608 0.5608
0.4977 0.4977 0.3918 0.3918 0.1354 0.1354 0.3654 0.3654 0.3499 0.1627
0.1658 0.1834 0.1840 0.1892 0.3072 0.2927 0.2870 0.2654 0.2192 0.2266
0.2482 0.2370 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20268274
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400069.39908423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44511299
PAW double counting = 61650.64511490 -60029.06341528
entropy T*S EENTRO = 0.00165837
eigenvalues EBANDS = -2489.74243942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54366731 eV
energy without entropy = -417.54532568 energy(sigma->0) = -417.54422010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) :-0.5099398E-01 (-0.2880898E-03)
number of electron 674.0000009 magnetization 0.1792057
augmentation part 200.1789779 magnetization 0.1662806
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114337 electrons x Angstroem
Tr[quadrupol] -14405.038775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -3.723067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90262E-01 rms(broyden)= 0.90262E-01
rms(prec ) = 0.12804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
23.2872 4.6109 2.9163 1.6851 1.6851 2.0570 1.7584 1.7584 1.3301 1.3301
0.8301 0.8301 0.9635 0.9635 0.8153 0.8153 0.6566 0.6566 0.5693 0.5693
0.4949 0.4949 0.4381 0.3858 0.3858 0.1429 0.1429 0.3892 0.3368 0.3368
0.1626 0.1659 0.1834 0.1841 0.1893 0.3002 0.2931 0.2819 0.2673 0.2186
0.2265 0.2368 0.2402 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92876698
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400053.13984422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37818655
PAW double counting = 61657.25070832 -60035.70160105
entropy T*S EENTRO = 0.00128474
eigenvalues EBANDS = -2506.67886523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59466129 eV
energy without entropy = -417.59594603 energy(sigma->0) = -417.59508954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11626
total energy-change (2. order) :-0.6883854E-01 (-0.1586030E-03)
number of electron 674.0000009 magnetization 0.0081251
augmentation part 200.1810097 magnetization 0.0121094
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.099440 electrons x Angstroem
Tr[quadrupol] -14404.470556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -3.237986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69478E-01 rms(broyden)= 0.69478E-01
rms(prec ) = 0.97872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
17.6453 3.8362 2.4727 1.8517 1.8517 1.9796 1.3276 1.3276 1.1007 1.0168
1.0168 0.7624 0.7624 0.8446 0.8446 0.8026 0.6536 0.6536 0.5716 0.5119
0.5119 0.0609 0.1228 0.3722 0.3722 0.3655 0.1626 0.1658 0.1831 0.1900
0.2080 0.3102 0.2980 0.2943 0.2230 0.2787 0.2703 0.2476 0.2383 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41394089
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400042.55063546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29106571
PAW double counting = 61658.23109527 -60036.68841222
entropy T*S EENTRO = 0.00138559
eigenvalues EBANDS = -2517.72864223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66349983 eV
energy without entropy = -417.66488542 energy(sigma->0) = -417.66396170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.4852039E-01 (-0.7344777E-04)
number of electron 674.0000009 magnetization -0.0983094
augmentation part 200.1852472 magnetization -0.0677482
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.097222 electrons x Angstroem
Tr[quadrupol] -14404.281878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -2.875682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59523E-01 rms(broyden)= 0.59523E-01
rms(prec ) = 0.82562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
18.5570 3.9540 2.5362 1.7829 1.7829 1.8217 1.2846 1.2846 1.3098 1.0119
1.0119 0.7508 0.7508 0.8507 0.8507 0.8049 0.6956 0.6956 0.6155 0.5403
0.5403 0.0954 0.0954 0.4066 0.4066 0.3666 0.3497 0.1626 0.1658 0.1831
0.1902 0.2082 0.3085 0.2956 0.2942 0.2232 0.2765 0.2646 0.2501 0.2382
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77625810
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400037.93545077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23307968
PAW double counting = 61657.01915472 -60035.46268575
entropy T*S EENTRO = 0.00130187
eigenvalues EBANDS = -2522.71038070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71202023 eV
energy without entropy = -417.71332210 energy(sigma->0) = -417.71245419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3326584E-01 (-0.5520531E-04)
number of electron 674.0000009 magnetization -0.2194951
augmentation part 200.1864828 magnetization -0.1764942
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.095581 electrons x Angstroem
Tr[quadrupol] -14404.010930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -2.827142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41304E-01 rms(broyden)= 0.41304E-01
rms(prec ) = 0.54229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
19.5931 4.0032 2.5443 1.6398 1.6398 1.8552 1.8552 1.2664 1.2664 1.0528
1.0528 0.7530 0.7530 0.8989 0.8039 0.8039 0.7277 0.7277 0.7113 0.5683
0.5683 0.1021 0.1021 0.4093 0.4093 0.3593 0.3593 0.1626 0.1658 0.3202
0.1831 0.1893 0.2022 0.3008 0.2957 0.2771 0.2771 0.2236 0.2534 0.2499
0.2349 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82480725
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400033.27366168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19130508
PAW double counting = 61656.17517561 -60034.61312274
entropy T*S EENTRO = 0.00127122
eigenvalues EBANDS = -2527.41776343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74528607 eV
energy without entropy = -417.74655729 energy(sigma->0) = -417.74570981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11366
total energy-change (2. order) :-0.4728246E-01 (-0.6146413E-04)
number of electron 674.0000009 magnetization -0.1799482
augmentation part 200.1874010 magnetization -0.1245737
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.098043 electrons x Angstroem
Tr[quadrupol] -14403.714333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -2.899979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26497E-01 rms(broyden)= 0.26495E-01
rms(prec ) = 0.27994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
19.8283 4.0642 2.4902 1.6053 1.6053 1.9950 1.9950 1.3122 1.3122 1.0787
1.0787 0.7788 0.7788 0.8901 0.8901 0.8075 0.8075 0.6504 0.6504 0.6490
0.6033 0.1033 0.1033 0.4286 0.4286 0.3821 0.3669 0.3669 0.1625 0.1658
0.1831 0.1901 0.2019 0.3133 0.3033 0.2957 0.2735 0.2735 0.2231 0.2506
0.2482 0.2372 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75195632
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400028.56487679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13792518
PAW double counting = 61655.13507412 -60033.56710698
entropy T*S EENTRO = 0.00116416
eigenvalues EBANDS = -2532.05340715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79256853 eV
energy without entropy = -417.79373269 energy(sigma->0) = -417.79295658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.1595497E-01 (-0.1202805E-04)
number of electron 674.0000009 magnetization -0.0792395
augmentation part 200.1872628 magnetization -0.0357224
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.097678 electrons x Angstroem
Tr[quadrupol] -14403.612243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -2.889181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21519E-01 rms(broyden)= 0.21518E-01
rms(prec ) = 0.22268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
19.9205 4.4309 1.7167 1.7167 2.2093 2.2093 2.0125 1.7837 1.3822 1.3822
0.8430 0.8430 1.0442 0.8056 0.8056 0.8099 0.8099 0.6998 0.6998 0.6766
0.5775 0.1047 0.1047 0.4352 0.4352 0.4165 0.3854 0.3550 0.3550 0.1658
0.1625 0.1831 0.1908 0.2024 0.3102 0.2991 0.2938 0.2701 0.2701 0.2222
0.2517 0.2469 0.2375 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76275603
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.18166301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12177941
PAW double counting = 61655.43842946 -60033.87341028
entropy T*S EENTRO = 0.00111814
eigenvalues EBANDS = -2533.44423586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80852350 eV
energy without entropy = -417.80964163 energy(sigma->0) = -417.80889621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.1561486E-01 (-0.2004520E-04)
number of electron 674.0000009 magnetization 0.0388317
augmentation part 200.1865369 magnetization 0.0581544
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.096696 electrons x Angstroem
Tr[quadrupol] -14403.460007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -2.860136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13343E-01 rms(broyden)= 0.13343E-01
rms(prec ) = 0.13600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
11.2325 6.1151 2.4067 2.1329 2.1329 1.8606 1.8606 1.4992 1.4992 1.0634
0.8210 0.8210 0.7366 0.7366 0.7425 0.7005 0.7005 0.5905 0.5380 0.5137
0.1015 0.1015 0.3968 0.3968 0.3504 0.3504 0.1622 0.1657 0.1827 0.1907
0.3112 0.3021 0.2871 0.2690 0.2690 0.2565 0.2215 0.2342 0.2449 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79180729
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400025.22271552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10565954
PAW double counting = 61655.91663209 -60034.35549337
entropy T*S EENTRO = 0.00112884
eigenvalues EBANDS = -2535.42785986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82413836 eV
energy without entropy = -417.82526720 energy(sigma->0) = -417.82451464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.1925782E-01 (-0.2719086E-04)
number of electron 674.0000009 magnetization 0.0154733
augmentation part 200.1856616 magnetization 0.0054905
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.092308 electrons x Angstroem
Tr[quadrupol] -14403.241121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -2.730328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72500E-02 rms(broyden)= 0.72493E-02
rms(prec ) = 0.75611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
11.7439 7.3171 2.4281 2.2664 2.2664 1.8522 1.8522 1.5365 1.5365 1.1957
0.8129 0.8129 0.7404 0.7404 0.7774 0.6955 0.6955 0.6267 0.5259 0.5259
0.1019 0.1019 0.4267 0.3931 0.3931 0.3523 0.3523 0.1622 0.1658 0.1827
0.1916 0.3101 0.2990 0.2795 0.2679 0.2679 0.2215 0.2563 0.2329 0.2403
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92163942
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400022.18866937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08936392
PAW double counting = 61657.50480110 -60035.94507040
entropy T*S EENTRO = 0.00113238
eigenvalues EBANDS = -2538.59329586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84339618 eV
energy without entropy = -417.84452856 energy(sigma->0) = -417.84377364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.6386144E-02 (-0.1726588E-04)
number of electron 674.0000009 magnetization 0.0059139
augmentation part 200.1860976 magnetization -0.0012783
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.091580 electrons x Angstroem
Tr[quadrupol] -14403.063917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -4.894748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47623E-02 rms(broyden)= 0.47619E-02
rms(prec ) = 0.51257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
12.0418 7.8559 2.4284 2.3185 2.3185 1.8649 1.8649 1.5366 1.5366 1.3027
0.8115 0.8115 0.9029 0.7124 0.7124 0.6978 0.6978 0.6530 0.6530 0.5137
0.5137 0.1016 0.1016 0.4107 0.3923 0.3566 0.3566 0.1622 0.1658 0.1827
0.1917 0.3107 0.3029 0.2909 0.2753 0.2701 0.2701 0.2214 0.2554 0.2329
0.2399 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75722358
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400021.35749348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08417610
PAW double counting = 61657.65178811 -60036.09227108
entropy T*S EENTRO = 0.00111302
eigenvalues EBANDS = -2537.26102119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84978232 eV
energy without entropy = -417.85089534 energy(sigma->0) = -417.85015333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8558
total energy-change (2. order) :-0.2217312E-02 (-0.5929057E-05)
number of electron 674.0000009 magnetization -0.0001474
augmentation part 200.1858453 magnetization -0.0058477
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095136 electrons x Angstroem
Tr[quadrupol] -14403.132513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.949393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40623E-02 rms(broyden)= 0.40621E-02
rms(prec ) = 0.45362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
12.3670 8.0932 2.4004 2.4004 2.3591 1.8386 1.8386 1.5498 1.5498 1.4932
0.8089 0.8089 0.9871 0.7065 0.7065 0.7001 0.7001 0.7026 0.7026 0.5351
0.5351 0.4778 0.1020 0.1020 0.4068 0.3822 0.3572 0.3572 0.1621 0.1658
0.1826 0.1915 0.3107 0.3010 0.2210 0.2263 0.2883 0.2771 0.2655 0.2655
0.2506 0.2400 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70255900
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400021.74244842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08365915
PAW double counting = 61657.87190341 -60036.31303483
entropy T*S EENTRO = 0.00109514
eigenvalues EBANDS = -2537.82243571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85199963 eV
energy without entropy = -417.85309478 energy(sigma->0) = -417.85236468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8005
total energy-change (2. order) :-0.1544830E-02 (-0.4099931E-05)
number of electron 674.0000009 magnetization -0.0069001
augmentation part 200.1858249 magnetization -0.0113339
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.098562 electrons x Angstroem
Tr[quadrupol] -14403.102900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -5.267913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32996E-02 rms(broyden)= 0.32994E-02
rms(prec ) = 0.38886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
12.5075 8.2855 2.5602 2.5602 2.1774 1.7395 1.7395 1.5971 1.5971 1.8529
1.0829 0.8115 0.8115 0.8596 0.7110 0.7110 0.6866 0.6866 0.6897 0.6334
0.5235 0.5235 0.1022 0.1022 0.4065 0.3831 0.3593 0.3593 0.3474 0.1621
0.1658 0.1826 0.1913 0.3104 0.3007 0.2211 0.2265 0.2851 0.2749 0.2631
0.2631 0.2531 0.2399 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38401974
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400022.50804450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08349797
PAW double counting = 61657.89619747 -60036.33887081
entropy T*S EENTRO = 0.00107938
eigenvalues EBANDS = -2535.73812633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85354446 eV
energy without entropy = -417.85462384 energy(sigma->0) = -417.85390426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7986
total energy-change (2. order) :-0.1480719E-02 (-0.4103423E-05)
number of electron 674.0000009 magnetization -0.0142010
augmentation part 200.1857586 magnetization -0.0162978
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.103752 electrons x Angstroem
Tr[quadrupol] -14403.195574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -4.926175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19008E-02 rms(broyden)= 0.19004E-02
rms(prec ) = 0.21452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
10.4317 6.0357 2.4682 2.4682 2.1923 1.7033 1.7033 1.1881 1.1881 1.4593
0.7262 0.7262 1.0220 0.6984 0.6984 0.7350 0.7350 0.7212 0.5895 0.5895
0.1024 0.1024 0.4119 0.4119 0.3739 0.3628 0.1657 0.1618 0.1810 0.3140
0.2210 0.2274 0.3016 0.2401 0.2446 0.2907 0.2824 0.2641 0.2641 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72572642
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400023.82715351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08362774
PAW double counting = 61657.70406497 -60036.14935263
entropy T*S EENTRO = 0.00109581
eigenvalues EBANDS = -2534.75973660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85502518 eV
energy without entropy = -417.85612099 energy(sigma->0) = -417.85539045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7842
total energy-change (2. order) :-0.2185220E-02 (-0.3682603E-05)
number of electron 674.0000009 magnetization 0.0194931
augmentation part 200.1856358 magnetization 0.0199051
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.107399 electrons x Angstroem
Tr[quadrupol] -14403.271592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -4.458487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24805E-02 rms(broyden)= 0.24802E-02
rms(prec ) = 0.31017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
10.3053 6.1592 2.7964 2.7964 2.1122 1.6887 1.6887 1.1562 1.1562 1.4059
1.4059 0.7272 0.7272 0.7052 0.7052 0.7236 0.7236 0.7209 0.6048 0.6048
0.1037 0.1037 0.4247 0.4081 0.1657 0.1618 0.1815 0.3768 0.3504 0.3504
0.3154 0.3154 0.2209 0.2274 0.2909 0.2836 0.2689 0.2635 0.2600 0.2402
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19339171
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400024.75536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08249487
PAW double counting = 61657.29540065 -60035.74046155
entropy T*S EENTRO = 0.00110909
eigenvalues EBANDS = -2534.30048427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85721040 eV
energy without entropy = -417.85831949 energy(sigma->0) = -417.85758010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7484
total energy-change (2. order) :-0.1720618E-02 (-0.3043009E-05)
number of electron 674.0000009 magnetization 0.0363153
augmentation part 200.1850683 magnetization 0.0308198
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109503 electrons x Angstroem
Tr[quadrupol] -14403.362638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -3.892382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22539E-02 rms(broyden)= 0.22535E-02
rms(prec ) = 0.26326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
10.2068 6.3276 2.8141 2.8141 2.4522 1.6896 1.6896 1.2000 1.2000 1.5235
1.5235 0.7541 0.7541 0.7363 0.7363 0.7239 0.7239 0.7161 0.6237 0.6237
0.5447 0.0984 0.0984 0.4044 0.4044 0.3681 0.3681 0.1613 0.1658 0.1789
0.1982 0.3154 0.3089 0.2210 0.2909 0.2899 0.2310 0.2699 0.2699 0.2661
0.2411 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75948399
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400025.94879594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08337687
PAW double counting = 61657.61085355 -60036.05759648
entropy T*S EENTRO = 0.00110848
eigenvalues EBANDS = -2533.67406412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85893102 eV
energy without entropy = -417.86003950 energy(sigma->0) = -417.85930052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7418
total energy-change (2. order) :-0.1477884E-02 (-0.2880979E-05)
number of electron 674.0000009 magnetization 0.0224988
augmentation part 200.1846492 magnetization 0.0134677
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110884 electrons x Angstroem
Tr[quadrupol] -14403.414413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -3.610645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32831E-02 rms(broyden)= 0.32829E-02
rms(prec ) = 0.42561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
10.2289 6.5653 3.4116 2.5444 2.5444 1.6442 1.6442 1.5468 1.5468 1.1853
1.1853 0.7136 0.7136 0.7417 0.7417 0.7868 0.7868 0.7282 0.6615 0.5932
0.5932 0.0974 0.0974 0.4281 0.4191 0.3651 0.3651 0.1614 0.1657 0.1764
0.1764 0.3166 0.3166 0.2233 0.2311 0.2935 0.2935 0.2854 0.2695 0.2649
0.2649 0.2411 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04121199
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400026.69900896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08359443
PAW double counting = 61657.54930821 -60035.99522767
entropy T*S EENTRO = 0.00112344
eigenvalues EBANDS = -2533.20811297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86040890 eV
energy without entropy = -417.86153234 energy(sigma->0) = -417.86078338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) :-0.4614929E-03 (-0.5643363E-06)
number of electron 674.0000009 magnetization 0.0058465
augmentation part 200.1848712 magnetization -0.0003124
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.112045 electrons x Angstroem
Tr[quadrupol] -14403.457843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -3.314133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25631E-02 rms(broyden)= 0.25630E-02
rms(prec ) = 0.35486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
10.3046 6.5775 4.4418 2.5366 2.5366 1.6023 1.6023 1.6710 1.1927 1.1927
1.3700 1.3700 0.7395 0.7395 0.7448 0.7448 0.7554 0.7554 0.6853 0.6246
0.6246 0.5559 0.0986 0.0986 0.3867 0.3867 0.4030 0.3705 0.3507 0.1615
0.1657 0.1677 0.1808 0.3108 0.3007 0.2219 0.2887 0.2808 0.2313 0.2701
0.2658 0.2577 0.2410 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33771682
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.11755511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08330517
PAW double counting = 61657.12815607 -60035.57286813
entropy T*S EENTRO = 0.00112188
eigenvalues EBANDS = -2533.08744973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86087040 eV
energy without entropy = -417.86199228 energy(sigma->0) = -417.86124436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.6948820E-03 (-0.9481250E-06)
number of electron 674.0000009 magnetization -0.0004248
augmentation part 200.1850813 magnetization -0.0029516
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113692 electrons x Angstroem
Tr[quadrupol] -14403.481006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -3.362859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81595E-03 rms(broyden)= 0.81521E-03
rms(prec ) = 0.92417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
9.5268 6.6100 3.5207 2.6159 1.8500 1.7597 1.0321 1.0321 1.2699 1.2699
1.1517 0.8160 0.8160 0.7338 0.7338 0.0692 0.6045 0.5278 0.5278 0.5353
0.4586 0.1620 0.1669 0.1666 0.1989 0.3903 0.3903 0.3574 0.3574 0.3342
0.2160 0.3095 0.2959 0.2348 0.2427 0.2447 0.2792 0.2622 0.2726 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28897964
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.47416489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08235644
PAW double counting = 61656.70056207 -60035.14470020
entropy T*S EENTRO = 0.00110817
eigenvalues EBANDS = -2532.68240913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86156528 eV
energy without entropy = -417.86267345 energy(sigma->0) = -417.86193467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5815
total energy-change (2. order) :-0.3688142E-03 (-0.6381920E-06)
number of electron 674.0000009 magnetization -0.0030549
augmentation part 200.1851604 magnetization -0.0041335
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114282 electrons x Angstroem
Tr[quadrupol] -14403.486766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -3.380297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54307E-03 rms(broyden)= 0.54227E-03
rms(prec ) = 0.60799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
9.7243 6.6870 3.5591 2.7724 1.8475 1.7611 1.0377 1.0377 1.2872 1.2872
1.1676 0.8424 0.8424 0.7491 0.7491 0.6157 0.6157 0.6191 0.0720 0.5344
0.4413 0.3763 0.3763 0.3870 0.1617 0.1672 0.1665 0.3660 0.3515 0.3331
0.1988 0.2123 0.3100 0.2962 0.2379 0.2459 0.2459 0.2416 0.2741 0.2741
0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27153726
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.54593248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08153600
PAW double counting = 61656.61688184 -60035.06138034
entropy T*S EENTRO = 0.00110483
eigenvalues EBANDS = -2532.59238384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86193409 eV
energy without entropy = -417.86303893 energy(sigma->0) = -417.86230237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4751
total energy-change (2. order) :-0.2147440E-03 (-0.2901327E-06)
number of electron 674.0000009 magnetization -0.0044164
augmentation part 200.1851749 magnetization -0.0047306
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114441 electrons x Angstroem
Tr[quadrupol] -14403.494435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -3.384993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36306E-03 rms(broyden)= 0.36198E-03
rms(prec ) = 0.38260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
9.8088 6.6954 3.6043 3.0202 1.8126 1.8126 1.0403 1.0403 1.4266 1.2808
1.2808 0.9876 0.9876 0.7697 0.7697 0.6805 0.5770 0.5770 0.5388 0.0795
0.4674 0.4674 0.4175 0.4175 0.1618 0.1667 0.1667 0.3583 0.3583 0.1991
0.3310 0.2124 0.3123 0.3123 0.2963 0.2342 0.2449 0.2449 0.2397 0.2740
0.2740 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26684050
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.64072383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08109765
PAW double counting = 61656.58161269 -60035.02623343
entropy T*S EENTRO = 0.00110471
eigenvalues EBANDS = -2532.49254976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86214884 eV
energy without entropy = -417.86325355 energy(sigma->0) = -417.86251707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) :-0.1676747E-03 (-0.4420071E-06)
number of electron 674.0000009 magnetization -0.0017584
augmentation part 200.1851969 magnetization -0.0015711
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114316 electrons x Angstroem
Tr[quadrupol] -14403.498231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -3.381299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29305E-03 rms(broyden)= 0.29171E-03
rms(prec ) = 0.31478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
9.8628 6.7706 3.7400 3.0579 1.8746 1.7829 1.7829 1.0223 1.0223 1.2539
1.2539 1.0365 1.0365 0.7558 0.7558 0.7400 0.5968 0.5968 0.6058 0.5369
0.0784 0.4605 0.3999 0.3999 0.4064 0.1617 0.1667 0.1667 0.3711 0.1968
0.2124 0.3354 0.3216 0.3130 0.3105 0.2316 0.2380 0.2448 0.2448 0.2950
0.2687 0.2689 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27053501
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.65258515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08064981
PAW double counting = 61656.54916007 -60034.99363734
entropy T*S EENTRO = 0.00110789
eigenvalues EBANDS = -2532.48424943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86231651 eV
energy without entropy = -417.86342440 energy(sigma->0) = -417.86268581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.6607052E-04 (-0.1398530E-06)
number of electron 674.0000009 magnetization -0.0003124
augmentation part 200.1851607 magnetization -0.0005887
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114269 electrons x Angstroem
Tr[quadrupol] -14403.517175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -3.038974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16415E-03 rms(broyden)= 0.16177E-03
rms(prec ) = 0.18257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
9.9865 6.7815 3.9045 3.0525 1.9643 1.9643 1.7577 1.0166 1.0166 1.2523
1.2523 1.0871 1.0871 0.9210 0.7367 0.7367 0.6196 0.6196 0.5823 0.5823
0.5394 0.0713 0.3960 0.3960 0.4152 0.4068 0.1618 0.1663 0.1670 0.3593
0.1979 0.2117 0.3321 0.3228 0.3092 0.3092 0.2243 0.2383 0.2441 0.2441
0.2932 0.2737 0.2715 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61286112
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.67516212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08062192
PAW double counting = 61656.58536422 -60035.02987456
entropy T*S EENTRO = 0.00110747
eigenvalues EBANDS = -2532.80400326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86238258 eV
energy without entropy = -417.86349005 energy(sigma->0) = -417.86275174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.5542600E-04 (-0.7883276E-07)
number of electron 674.0000009 magnetization -0.0012168
augmentation part 200.1851412 magnetization -0.0016786
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114258 electrons x Angstroem
Tr[quadrupol] -14403.519388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -3.038679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12733E-03 rms(broyden)= 0.12425E-03
rms(prec ) = 0.14307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
8.2256 4.3126 2.9089 2.2324 2.2324 1.9775 1.5364 1.3085 1.3085 1.0903
0.9361 0.9361 0.8725 0.7061 0.7061 0.6269 0.6231 0.0722 0.5244 0.5244
0.4573 0.4199 0.4023 0.4023 0.1686 0.1670 0.1660 0.3814 0.3283 0.3283
0.2245 0.2366 0.2366 0.2457 0.3036 0.2928 0.2928 0.2676 0.2676 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61315581
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.69560938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08056580
PAW double counting = 61656.61554905 -60035.06004681
entropy T*S EENTRO = 0.00110737
eigenvalues EBANDS = -2532.78386246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86243801 eV
energy without entropy = -417.86354538 energy(sigma->0) = -417.86280713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3211
total energy-change (2. order) :-0.3464265E-04 (-0.5125914E-07)
number of electron 674.0000009 magnetization -0.0009714
augmentation part 200.1851413 magnetization -0.0011022
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.114264 electrons x Angstroem
Tr[quadrupol] -14403.539243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -2.697934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12929E-03 rms(broyden)= 0.12625E-03
rms(prec ) = 0.15715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
8.2450 4.3860 2.9114 2.3949 2.3949 1.8750 1.5387 1.3644 1.3644 1.0806
1.0062 1.0062 0.8566 0.7053 0.7053 0.7019 0.6237 0.5837 0.0738 0.5021
0.5021 0.4306 0.4024 0.4024 0.1687 0.1660 0.1668 0.3826 0.3491 0.3309
0.3172 0.2262 0.2362 0.2362 0.2453 0.3038 0.2937 0.2889 0.2675 0.2675
0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95390020
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.70825343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08040062
PAW double counting = 61656.62480031 -60035.06927585
entropy T*S EENTRO = 0.00110836
eigenvalues EBANDS = -2533.11185549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86247265 eV
energy without entropy = -417.86358101 energy(sigma->0) = -417.86284210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2721
total energy-change (2. order) :-0.3337745E-04 (-0.2546796E-07)
number of electron 674.0000009 magnetization -0.0007109
augmentation part 200.1851415 magnetization -0.0008530
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.114181 electrons x Angstroem
Tr[quadrupol] -14403.539345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -2.695956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10146E-03 rms(broyden)= 0.97570E-04
rms(prec ) = 0.11900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
8.2756 4.4231 2.9838 2.4892 2.4892 1.7173 1.5661 1.4914 1.4914 1.2262
1.0141 1.0141 0.8276 0.8276 0.7046 0.7046 0.0728 0.6223 0.6001 0.5254
0.5254 0.4730 0.1683 0.1668 0.1661 0.3979 0.3979 0.3877 0.3842 0.3372
0.3296 0.2257 0.2307 0.2363 0.2457 0.3030 0.3030 0.2912 0.2653 0.2653
0.2770 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95587906
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.68842780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08029167
PAW double counting = 61656.64007142 -60035.08454973
entropy T*S EENTRO = 0.00110800
eigenvalues EBANDS = -2533.13358127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86250603 eV
energy without entropy = -417.86361403 energy(sigma->0) = -417.86287536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2833
total energy-change (2. order) :-0.3202732E-04 (-0.3069271E-07)
number of electron 674.0000009 magnetization -0.0005724
augmentation part 200.1851453 magnetization -0.0007187
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114083 electrons x Angstroem
Tr[quadrupol] -14403.505046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -3.374405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96629E-04 rms(broyden)= 0.92534E-04
rms(prec ) = 0.11027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
8.3318 4.6176 3.1434 2.8995 2.2108 2.0576 1.6759 1.4403 1.4207 1.4207
1.0119 1.0119 0.8733 0.8209 0.7052 0.7052 0.0746 0.6397 0.6123 0.5326
0.5326 0.4913 0.4228 0.4147 0.4147 0.1683 0.1664 0.1661 0.3811 0.1977
0.3542 0.2252 0.3292 0.3191 0.2356 0.3044 0.2423 0.2509 0.2928 0.2862
0.2750 0.2662 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27743049
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.66754579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08015693
PAW double counting = 61656.65259364 -60035.09704943
entropy T*S EENTRO = 0.00110602
eigenvalues EBANDS = -2532.47593254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86253806 eV
energy without entropy = -417.86364407 energy(sigma->0) = -417.86290673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.3444176E-04 (-0.2790834E-07)
number of electron 674.0000009 magnetization -0.0004449
augmentation part 200.1851514 magnetization -0.0005460
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113935 electrons x Angstroem
Tr[quadrupol] -14403.436553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -4.729818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13278E-03 rms(broyden)= 0.12983E-03
rms(prec ) = 0.18034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
8.6414 4.9886 3.4624 2.8561 2.2596 2.2596 1.6866 1.4783 1.4783 1.3661
1.0819 1.0819 0.8863 0.8863 0.7083 0.7083 0.7114 0.6273 0.0695 0.5426
0.5307 0.5307 0.4910 0.4007 0.4007 0.3937 0.1683 0.1665 0.1657 0.1841
0.3732 0.3316 0.3316 0.2261 0.2310 0.3064 0.3064 0.2410 0.2482 0.2920
0.2652 0.2676 0.2747 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92201851
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.65295049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08003714
PAW double counting = 61656.66256138 -60035.10699140
entropy T*S EENTRO = 0.00110908
eigenvalues EBANDS = -2531.13505933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86257250 eV
energy without entropy = -417.86368158 energy(sigma->0) = -417.86294219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2804
total energy-change (2. order) :-0.2003156E-04 (-0.2834008E-07)
number of electron 674.0000009 magnetization -0.0003984
augmentation part 200.1851586 magnetization -0.0004872
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113869 electrons x Angstroem
Tr[quadrupol] -14403.401917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -5.406538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58808E-04 rms(broyden)= 0.51805E-04
rms(prec ) = 0.66265E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
6.9795 5.1582 3.0499 2.6821 2.6821 1.7744 1.6729 1.4775 1.2509 1.1296
1.1296 0.9609 0.8937 0.7428 0.0604 0.7108 0.6665 0.6398 0.5640 0.5640
0.5036 0.4456 0.4123 0.1657 0.1685 0.1850 0.3745 0.3594 0.2180 0.3312
0.2304 0.3198 0.2992 0.2992 0.2481 0.2481 0.2810 0.2669 0.2669 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24529964
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.63063503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07992510
PAW double counting = 61656.66755339 -60035.11195903
entropy T*S EENTRO = 0.00110733
eigenvalues EBANDS = -2530.48058655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86259253 eV
energy without entropy = -417.86369986 energy(sigma->0) = -417.86296164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2591
total energy-change (2. order) :-0.1664118E-04 (-0.1814525E-07)
number of electron 674.0000009 magnetization -0.0002852
augmentation part 200.1851658 magnetization -0.0003185
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113889 electrons x Angstroem
Tr[quadrupol] -14403.401928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -5.407477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90048E-04 rms(broyden)= 0.85633E-04
rms(prec ) = 0.12137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
7.2036 5.6297 3.0397 2.7728 2.6873 1.8788 1.6891 1.4771 1.2483 1.1941
1.1290 1.0469 0.8985 0.0441 0.7503 0.7059 0.6866 0.6527 0.5849 0.5480
0.5480 0.4944 0.4537 0.4098 0.1659 0.1671 0.1776 0.3687 0.3489 0.2167
0.2293 0.3312 0.2452 0.2487 0.2987 0.2987 0.2634 0.2816 0.2691 0.2753
0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24436033
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.61145821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07983047
PAW double counting = 61656.67104374 -60035.11540755
entropy T*S EENTRO = 0.00110714
eigenvalues EBANDS = -2530.49878772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86260917 eV
energy without entropy = -417.86371632 energy(sigma->0) = -417.86297822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.9230302E-05 (-0.4632479E-08)
number of electron 674.0000009 magnetization -0.0002852
augmentation part 200.1851658 magnetization -0.0003185
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113930 electrons x Angstroem
Tr[quadrupol] -14403.402682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -5.409422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24241533
Ewald energy TEWEN = 350114.41606931
-Hartree energ DENC = -400027.62011604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07982670
PAW double counting = 61656.67029761 -60035.11464570
entropy T*S EENTRO = 0.00110699
eigenvalues EBANDS = -2530.48820593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86261840 eV
energy without entropy = -417.86372539 energy(sigma->0) = -417.86298740
--------------------------------------------------------------------------------------------------------
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 -73.8419 2 -73.8372 3 -73.8449 4 -73.8284 5 -73.8478
6 -73.8191 7 -73.8378 8 -73.8463 9 -73.8160 10 -73.8340
11 -73.8307 12 -73.8323 13 -73.8210 14 -73.8245 15 -73.8378
16 -73.8289 17 -74.3546 18 -74.3551 19 -74.3642 20 -74.3513
21 -74.3494 22 -74.3567 23 -74.3535 24 -74.3367 25 -74.3598
26 -74.3657 27 -74.3487 28 -74.3341 29 -74.3679 30 -74.3555
31 -74.3282 32 -74.3632 33 -74.3660 34 -74.3344 35 -74.3788
36 -74.3519 37 -74.3380 38 -74.3507 39 -74.3497 40 -74.3439
41 -74.3574 42 -74.3667 43 -74.3686 44 -74.3498 45 -74.3507
46 -74.3555 47 -74.3548 48 -74.3411 49 -73.9801 50 -73.8055
51 -74.0409 52 -73.8209 53 -73.8422 54 -73.8571 55 -73.8385
56 -73.8618 57 -73.8132 58 -73.8310 59 -73.8470 60 -73.8543
61 -73.8674 62 -73.8417 63 -73.8745 64 -73.8613 65 -40.7576
66 -40.5857 67 -39.9274 68 -40.3517 69 -77.4043 70 -76.9411
71 -76.4456 72 -76.5608 73 -94.7926
E-fermi : -0.1891 XC(G=0): -5.1589 alpha+bet : -5.3918
Fermi energy: -0.1890933092
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2717 1.00000
2 -21.8731 1.00000
3 -21.3003 1.00000
4 -20.8279 1.00000
5 -10.4886 1.00000
6 -9.7829 1.00000
7 -9.5063 1.00000
8 -9.1359 1.00000
9 -8.4248 1.00000
10 -7.9521 1.00000
11 -7.9466 1.00000
12 -7.9441 1.00000
13 -7.9412 1.00000
14 -7.9368 1.00000
15 -7.9335 1.00000
16 -7.3306 1.00000
17 -7.2617 1.00000
18 -7.1571 1.00000
19 -7.0159 1.00000
20 -7.0117 1.00000
21 -7.0101 1.00000
22 -6.8775 1.00000
23 -6.8693 1.00000
24 -6.8678 1.00000
25 -6.8671 1.00000
26 -6.8583 1.00000
27 -6.8531 1.00000
28 -6.8487 1.00000
29 -6.8472 1.00000
30 -6.8451 1.00000
31 -6.5658 1.00000
32 -6.5558 1.00000
33 -6.4487 1.00000
34 -6.4096 1.00000
35 -6.4064 1.00000
36 -6.3882 1.00000
37 -6.1231 1.00000
38 -6.1126 1.00000
39 -6.1122 1.00000
40 -6.1063 1.00000
41 -6.1058 1.00000
42 -6.1027 1.00000
43 -6.1001 1.00000
44 -6.0995 1.00000
45 -6.0977 1.00000
46 -6.0943 1.00000
47 -6.0914 1.00000
48 -6.0907 1.00000
49 -6.0891 1.00000
50 -6.0881 1.00000
51 -6.0871 1.00000
52 -6.0085 1.00000
53 -6.0028 1.00000
54 -6.0013 1.00000
55 -5.9485 1.00000
56 -5.9470 1.00000
57 -5.9380 1.00000
58 -5.9322 1.00000
59 -5.9320 1.00000
60 -5.9284 1.00000
61 -5.7911 1.00000
62 -5.7601 1.00000
63 -5.7507 1.00000
64 -5.7466 1.00000
65 -5.7429 1.00000
66 -5.7413 1.00000
67 -5.6374 1.00000
68 -5.6223 1.00000
69 -5.6174 1.00000
70 -5.6140 1.00000
71 -5.6116 1.00000
72 -5.6095 1.00000
73 -5.5384 1.00000
74 -5.2766 1.00000
75 -5.2703 1.00000
76 -5.2700 1.00000
77 -5.2654 1.00000
78 -5.2645 1.00000
79 -5.2605 1.00000
80 -5.1881 1.00000
81 -5.1739 1.00000
82 -5.1708 1.00000
83 -5.1361 1.00000
84 -5.1074 1.00000
85 -5.1054 1.00000
86 -5.1029 1.00000
87 -5.0990 1.00000
88 -5.0778 1.00000
89 -5.0704 1.00000
90 -5.0704 1.00000
91 -5.0643 1.00000
92 -5.0639 1.00000
93 -5.0577 1.00000
94 -5.0537 1.00000
95 -4.7953 1.00000
96 -4.6876 1.00000
97 -4.6599 1.00000
98 -4.6570 1.00000
99 -4.6511 1.00000
100 -4.6432 1.00000
101 -4.6306 1.00000
102 -4.6110 1.00000
103 -4.6077 1.00000
104 -4.6069 1.00000
105 -4.6028 1.00000
106 -4.5990 1.00000
107 -4.5930 1.00000
108 -4.5916 1.00000
109 -4.5896 1.00000
110 -4.5884 1.00000
111 -4.5813 1.00000
112 -4.5736 1.00000
113 -4.5251 1.00000
114 -4.4728 1.00000
115 -4.4650 1.00000
116 -4.4625 1.00000
117 -4.4559 1.00000
118 -4.4546 1.00000
119 -4.3869 1.00000
120 -4.2816 1.00000
121 -4.1878 1.00000
122 -4.1831 1.00000
123 -4.1763 1.00000
124 -4.1729 1.00000
125 -4.1663 1.00000
126 -4.1629 1.00000
127 -4.1590 1.00000
128 -4.1547 1.00000
129 -4.1100 1.00000
130 -4.0905 1.00000
131 -4.0876 1.00000
132 -4.0772 1.00000
133 -4.0442 1.00000
134 -4.0245 1.00000
135 -4.0173 1.00000
136 -4.0100 1.00000
137 -4.0052 1.00000
138 -4.0028 1.00000
139 -3.9661 1.00000
140 -3.8871 1.00000
141 -3.8778 1.00000
142 -3.8703 1.00000
143 -3.8688 1.00000
144 -3.8664 1.00000
145 -3.8516 1.00000
146 -3.8488 1.00000
147 -3.8467 1.00000
148 -3.8386 1.00000
149 -3.7574 1.00000
150 -3.7376 1.00000
151 -3.7361 1.00000
152 -3.6445 1.00000
153 -3.6377 1.00000
154 -3.6355 1.00000
155 -3.6341 1.00000
156 -3.6209 1.00000
157 -3.6138 1.00000
158 -3.5454 1.00000
159 -3.5379 1.00000
160 -3.5333 1.00000
161 -3.4025 1.00000
162 -3.3888 1.00000
163 -3.3858 1.00000
164 -3.3833 1.00000
165 -3.3811 1.00000
166 -3.3705 1.00000
167 -3.3144 1.00000
168 -3.3046 1.00000
169 -3.2856 1.00000
170 -3.2839 1.00000
171 -3.2751 1.00000
172 -3.2689 1.00000
173 -3.2658 1.00000
174 -3.2598 1.00000
175 -3.2276 1.00000
176 -3.2142 1.00000
177 -3.2055 1.00000
178 -3.1971 1.00000
179 -3.1912 1.00000
180 -3.1879 1.00000
181 -3.1877 1.00000
182 -3.1853 1.00000
183 -3.1830 1.00000
184 -3.1803 1.00000
185 -3.1787 1.00000
186 -3.1781 1.00000
187 -3.1732 1.00000
188 -3.1687 1.00000
189 -3.1649 1.00000
190 -3.1623 1.00000
191 -3.1597 1.00000
192 -3.1539 1.00000
193 -3.1536 1.00000
194 -3.1486 1.00000
195 -3.1382 1.00000
196 -3.0572 1.00000
197 -3.0533 1.00000
198 -3.0501 1.00000
199 -3.0436 1.00000
200 -3.0419 1.00000
201 -3.0363 1.00000
202 -3.0078 1.00000
203 -2.9949 1.00000
204 -2.9903 1.00000
205 -2.9737 1.00000
206 -2.9638 1.00000
207 -2.9548 1.00000
208 -2.9230 1.00000
209 -2.8912 1.00000
210 -2.8903 1.00000
211 -2.8776 1.00000
212 -2.8678 1.00000
213 -2.8610 1.00000
214 -2.8522 1.00000
215 -2.8498 1.00000
216 -2.8419 1.00000
217 -2.7474 1.00000
218 -2.5440 1.00000
219 -2.4813 1.00000
220 -2.4783 1.00000
221 -2.4758 1.00000
222 -2.4705 1.00000
223 -2.4652 1.00000
224 -2.4622 1.00000
225 -2.4186 1.00000
226 -2.4167 1.00000
227 -2.4128 1.00000
228 -2.4096 1.00000
229 -2.4078 1.00000
230 -2.3993 1.00000
231 -2.3524 1.00000
232 -2.3494 1.00000
233 -2.3444 1.00000
234 -2.2955 1.00000
235 -2.2859 1.00000
236 -2.2721 1.00000
237 -2.2090 1.00000
238 -2.2080 1.00000
239 -2.2040 1.00000
240 -2.1970 1.00000
241 -2.1960 1.00000
242 -2.1821 1.00000
243 -2.1294 1.00000
244 -2.1269 1.00000
245 -2.1218 1.00000
246 -2.1185 1.00000
247 -2.0872 1.00000
248 -2.0211 1.00000
249 -1.8423 1.00000
250 -1.8326 1.00000
251 -1.8300 1.00000
252 -1.8112 1.00000
253 -1.8092 1.00000
254 -1.8055 1.00000
255 -1.7666 1.00000
256 -1.7646 1.00000
257 -1.7622 1.00000
258 -1.7449 1.00000
259 -1.7413 1.00000
260 -1.7381 1.00000
261 -1.7342 1.00000
262 -1.7278 1.00000
263 -1.7072 1.00000
264 -1.7055 1.00000
265 -1.7018 1.00000
266 -1.7000 1.00000
267 -1.6939 1.00000
268 -1.6879 1.00000
269 -1.5412 1.00000
270 -1.5349 1.00000
271 -1.5324 1.00000
272 -1.5175 1.00000
273 -1.5118 1.00000
274 -1.5070 1.00000
275 -1.4835 1.00000
276 -1.4796 1.00000
277 -1.4633 1.00000
278 -1.4567 1.00000
279 -1.4469 1.00000
280 -1.4293 1.00000
281 -1.4144 1.00000
282 -1.4068 1.00000
283 -1.4038 1.00000
284 -1.3996 1.00000
285 -1.3734 1.00000
286 -1.3682 1.00000
287 -1.3534 1.00000
288 -1.2642 1.00000
289 -1.2560 1.00000
290 -1.2478 1.00000
291 -1.2418 1.00000
292 -1.2407 1.00000
293 -1.2333 1.00000
294 -1.2250 1.00000
295 -1.1426 1.00000
296 -1.1367 1.00000
297 -1.1304 1.00000
298 -0.9569 1.00000
299 -0.9520 1.00000
300 -0.9141 1.00000
301 -0.7499 1.00000
302 -0.7412 1.00000
303 -0.7301 1.00000
304 -0.7222 1.00000
305 -0.7185 1.00000
306 -0.7150 1.00000
307 -0.6630 1.00000
308 -0.6608 1.00000
309 -0.6258 1.00000
310 -0.5360 1.00000
311 -0.5275 1.00000
312 -0.5238 1.00000
313 -0.5163 1.00000
314 -0.4938 1.00000
315 -0.4605 1.00000
316 -0.4103 1.00000
317 -0.3975 1.00000
318 -0.3574 1.00001
319 -0.3262 1.00037
320 -0.3239 1.00046
321 -0.3187 1.00076
322 -0.2153 0.88303
323 -0.2145 0.87496
324 -0.1708 0.21168
325 -0.1628 0.11601
326 -0.1581 0.07138
327 -0.1525 0.02937
328 -0.1482 0.00573
329 -0.1447 -0.00925
330 -0.1435 -0.01345
331 -0.1396 -0.02412
332 -0.1378 -0.02763
333 -0.1361 -0.03021
334 -0.1290 -0.03538
335 -0.1165 -0.02975
336 -0.0847 -0.00595
337 -0.0837 -0.00556
338 -0.0826 -0.00514
339 0.0496 -0.00000
340 0.0645 -0.00000
341 0.0679 -0.00000
342 0.0744 -0.00000
343 0.0909 -0.00000
344 0.0937 -0.00000
345 0.0948 -0.00000
346 0.1035 -0.00000
347 0.1111 -0.00000
348 0.1122 -0.00000
349 0.1127 -0.00000
350 0.1168 -0.00000
351 0.1205 -0.00000
352 0.1511 -0.00000
353 0.2245 -0.00000
354 0.3829 -0.00000
355 0.3905 -0.00000
356 0.3977 -0.00000
357 0.4262 -0.00000
358 0.4268 -0.00000
359 0.4276 -0.00000
360 0.4995 -0.00000
361 0.7540 -0.00000
362 0.7637 -0.00000
363 0.7948 -0.00000
364 1.0348 -0.00000
365 1.8762 0.00000
366 1.8781 0.00000
367 1.8812 0.00000
368 1.8829 0.00000
369 1.8838 0.00000
370 1.8848 0.00000
371 2.1311 0.00000
372 2.1453 0.00000
373 2.1671 0.00000
374 2.1801 0.00000
375 2.1939 0.00000
376 2.2059 0.00000
377 2.2101 0.00000
378 2.2158 0.00000
379 2.3479 0.00000
380 2.4001 0.00000
381 2.4060 0.00000
382 2.4135 0.00000
383 2.4175 0.00000
384 2.4317 0.00000
385 2.4536 0.00000
386 2.5482 0.00000
387 2.5523 0.00000
388 2.5708 0.00000
389 2.8857 0.00000
390 2.8900 0.00000
391 2.8966 0.00000
392 3.4781 0.00000
393 3.5054 0.00000
394 3.5167 0.00000
395 3.5249 0.00000
396 3.5624 0.00000
397 3.6068 0.00000
398 4.2457 0.00000
399 4.3307 0.00000
400 4.3885 0.00000
401 4.4861 0.00000
402 4.4978 0.00000
403 4.5919 0.00000
404 4.7840 0.00000
405 5.0968 0.00000
406 5.2705 0.00000
407 5.2833 0.00000
408 5.3298 0.00000
409 5.3551 0.00000
410 5.3869 0.00000
411 5.4126 0.00000
412 5.4439 0.00000
413 5.4929 0.00000
414 5.5249 0.00000
415 5.6885 0.00000
416 5.8268 0.00000
417 5.8703 0.00000
418 5.9036 0.00000
419 5.9128 0.00000
420 5.9622 0.00000
421 6.0201 0.00000
422 6.0319 0.00000
423 6.1413 0.00000
424 6.2886 0.00000
425 6.3377 0.00000
426 6.3970 0.00000
427 6.4267 0.00000
428 6.4423 0.00000
429 6.4821 0.00000
430 6.5595 0.00000
431 6.7172 0.00000
432 6.8217 0.00000
433 6.8607 0.00000
434 6.9125 0.00000
435 6.9421 0.00000
436 7.0252 0.00000
437 7.0881 0.00000
438 7.1032 0.00000
439 7.1162 0.00000
440 7.1740 0.00000
441 7.1902 0.00000
442 7.2076 0.00000
443 7.2624 0.00000
444 7.3365 0.00000
445 7.3804 0.00000
446 7.4467 0.00000
447 7.5141 0.00000
448 7.5184 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2716 1.00000
2 -21.8730 1.00000
3 -21.3002 1.00000
4 -20.8278 1.00000
5 -10.4886 1.00000
6 -9.5400 1.00000
7 -9.5055 1.00000
8 -9.1359 1.00000
9 -8.8590 1.00000
10 -8.2501 1.00000
11 -8.2468 1.00000
12 -8.1846 1.00000
13 -7.5496 1.00000
14 -7.3602 1.00000
15 -7.3578 1.00000
16 -7.2326 1.00000
17 -7.1775 1.00000
18 -7.0612 1.00000
19 -7.0307 1.00000
20 -7.0229 1.00000
21 -7.0155 1.00000
22 -7.0041 1.00000
23 -6.8447 1.00000
24 -6.8414 1.00000
25 -6.7866 1.00000
26 -6.6858 1.00000
27 -6.6832 1.00000
28 -6.6507 1.00000
29 -6.6208 1.00000
30 -6.6167 1.00000
31 -6.5723 1.00000
32 -6.5558 1.00000
33 -6.5200 1.00000
34 -6.5141 1.00000
35 -6.4900 1.00000
36 -6.4354 1.00000
37 -6.4025 1.00000
38 -6.3981 1.00000
39 -6.3756 1.00000
40 -6.2931 1.00000
41 -6.2841 1.00000
42 -6.2800 1.00000
43 -6.2554 1.00000
44 -6.2529 1.00000
45 -6.1491 1.00000
46 -6.1432 1.00000
47 -6.1312 1.00000
48 -6.0950 1.00000
49 -6.0475 1.00000
50 -6.0422 1.00000
51 -5.9723 1.00000
52 -5.9693 1.00000
53 -5.9531 1.00000
54 -5.9425 1.00000
55 -5.9259 1.00000
56 -5.9225 1.00000
57 -5.9093 1.00000
58 -5.8981 1.00000
59 -5.8860 1.00000
60 -5.8845 1.00000
61 -5.8799 1.00000
62 -5.8705 1.00000
63 -5.8638 1.00000
64 -5.8603 1.00000
65 -5.7901 1.00000
66 -5.7874 1.00000
67 -5.7223 1.00000
68 -5.7081 1.00000
69 -5.6658 1.00000
70 -5.6504 1.00000
71 -5.6160 1.00000
72 -5.5767 1.00000
73 -5.5370 1.00000
74 -5.5249 1.00000
75 -5.5211 1.00000
76 -5.4641 1.00000
77 -5.4557 1.00000
78 -5.4471 1.00000
79 -5.3347 1.00000
80 -5.3303 1.00000
81 -5.2244 1.00000
82 -5.2157 1.00000
83 -5.1560 1.00000
84 -5.1483 1.00000
85 -5.1163 1.00000
86 -5.1007 1.00000
87 -5.0905 1.00000
88 -5.0089 1.00000
89 -5.0037 1.00000
90 -4.9848 1.00000
91 -4.9774 1.00000
92 -4.9542 1.00000
93 -4.9341 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63109
E6 (eV) : -19.8899
E8 (eV) : -17.7412
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385819.30761385058.48029************ -277.40369 144.42973 159.83881
Hartree396021.12842395399.69779************ -143.06548 117.60211 171.06685
E(xc) -2990.03357 -2990.52079 -3009.94303 -0.51912 0.09371 -0.15732
Local ************************799964.03872 396.80124 -257.59244 -333.80050
n-local 306.46952 307.44427 240.85772 -0.50612 -0.63574 -0.27399
augment 3336.20218 3335.91947 3452.02689 0.82689 -0.42092 -0.05256
Kinetic 9846.91073 9850.12596 10180.70045 23.51462 -4.02581 3.74956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60790 -39.54406 -26.57993 0.00720 -0.01327 -0.03622
-------------------------------------------------------------------------------------
Total -68.73611 -67.66190 -2.09511 -0.34447 -0.56264 0.33462
in kB -35.60922 -35.05272 -1.08539 -0.17845 -0.29148 0.17335
external pressure = -23.92 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.583E+00 -.104E+01 0.106E+04 -.557E+00 0.109E+01 -.106E+04 -.281E-01 -.369E-01 -.373E+00 0.561E-03 0.146E-03 -.451E-02
0.990E+00 0.144E+01 0.104E+04 -.862E+00 -.138E+01 -.104E+04 -.128E+00 -.579E-01 -.510E+00 0.585E-03 0.250E-03 -.460E-02
-.372E+01 -.322E+00 0.107E+04 0.372E+01 0.330E+00 -.107E+04 -.163E-02 -.618E-02 -.360E+00 -.365E-03 0.241E-04 -.451E-02
-.568E+00 -.497E+01 0.107E+04 0.571E+00 0.493E+01 -.107E+04 -.221E-02 0.450E-01 -.428E+00 -.201E-03 -.200E-03 -.453E-02
0.114E+01 -.102E+01 0.107E+04 -.116E+01 0.101E+01 -.107E+04 0.336E-01 0.236E-01 -.342E+00 -.453E-03 -.216E-03 -.448E-02
0.240E+01 -.369E+01 0.106E+04 -.242E+01 0.363E+01 -.106E+04 0.271E-01 0.590E-01 -.381E+00 -.425E-03 -.353E-03 -.435E-02
-.333E+01 0.236E+01 0.106E+04 0.331E+01 -.235E+01 -.106E+04 0.285E-01 -.491E-02 -.469E+00 -.298E-03 -.129E-03 -.450E-02
0.716E-01 0.137E+01 0.106E+04 -.912E-01 -.136E+01 -.106E+04 0.192E-01 -.120E-01 -.406E+00 -.567E-03 -.372E-03 -.422E-02
-.122E+01 0.484E+01 0.106E+04 0.115E+01 -.484E+01 -.106E+04 0.774E-01 0.519E-02 -.380E+00 -.599E-03 -.240E-03 -.435E-02
-.422E+00 -.182E+01 0.106E+04 0.434E+00 0.184E+01 -.106E+04 -.576E-02 -.236E-01 -.371E+00 -.166E-03 -.290E-03 -.451E-02
0.606E+01 0.153E+02 -.757E+03 -.619E+01 -.152E+02 0.757E+03 0.126E+00 -.730E-01 0.109E+00 -.193E-03 -.252E-03 -.494E-02
0.124E+02 -.106E+02 -.761E+03 -.124E+02 0.106E+02 0.761E+03 0.117E-01 0.700E-01 0.279E+00 -.291E-03 0.304E-04 -.487E-02
0.159E+02 0.101E+02 -.803E+03 -.156E+02 -.996E+01 0.804E+03 -.302E+00 -.159E+00 -.500E-01 0.505E-03 0.285E-03 -.487E-02
0.560E+01 -.543E+01 -.778E+03 -.560E+01 0.542E+01 0.778E+03 0.192E-02 0.188E-01 0.399E+00 0.388E-03 0.597E-03 -.469E-02
-.127E+01 0.152E+02 -.774E+03 0.131E+01 -.152E+02 0.774E+03 -.347E-01 -.897E-02 0.434E+00 -.364E-03 -.396E-03 -.465E-02
-.147E+01 -.195E+01 -.784E+03 0.150E+01 0.196E+01 0.784E+03 -.239E-01 -.299E-02 0.445E+00 0.494E-03 0.295E-03 -.458E-02
0.389E+01 0.108E+02 -.784E+03 -.391E+01 -.108E+02 0.784E+03 0.158E-01 0.331E-01 0.396E+00 0.642E-03 -.395E-05 -.475E-02
0.591E+01 -.622E+01 -.772E+03 -.587E+01 0.624E+01 0.772E+03 -.417E-01 -.139E-01 0.500E+00 -.468E-03 -.144E-03 -.461E-02
-.123E+02 -.847E+01 -.766E+03 0.123E+02 0.844E+01 0.765E+03 -.588E-02 0.363E-01 0.407E+00 0.305E-03 0.426E-03 -.460E-02
-.143E+02 0.115E+02 -.742E+03 0.143E+02 -.116E+02 0.742E+03 0.383E-02 0.867E-01 0.423E+00 -.536E-03 -.271E-03 -.471E-02
-.600E+01 -.140E+02 -.729E+03 0.602E+01 0.141E+02 0.729E+03 -.134E-01 -.254E-01 0.334E+00 -.402E-03 -.128E-03 -.482E-02
-.495E+01 0.461E+01 -.775E+03 0.500E+01 -.468E+01 0.775E+03 -.489E-01 0.776E-01 0.497E+00 0.217E-03 0.270E-03 -.465E-02
-.599E+01 -.103E+02 -.772E+03 0.597E+01 0.103E+02 0.771E+03 0.136E-01 -.286E-01 0.476E+00 0.432E-03 0.110E-03 -.462E-02
0.105E+01 0.107E+01 -.784E+03 -.107E+01 -.103E+01 0.784E+03 0.188E-01 -.365E-01 0.439E+00 0.350E-03 -.527E-04 -.467E-02
0.148E+01 -.153E+02 -.756E+03 -.154E+01 0.153E+02 0.756E+03 0.616E-01 -.593E-01 0.559E+00 -.460E-03 -.331E-03 -.465E-02
-.345E+01 0.515E+01 -.781E+03 0.346E+01 -.515E+01 0.781E+03 -.148E-01 0.449E-02 0.384E+00 -.625E-03 -.440E-03 -.456E-02
-.209E+02 0.291E+02 -.238E+04 0.210E+02 -.294E+02 0.238E+04 -.110E+00 0.280E+00 0.232E+01 -.273E-03 -.216E-03 -.167E-02
0.129E+02 0.748E+02 -.258E+04 -.128E+02 -.752E+02 0.258E+04 -.546E-01 0.352E+00 0.992E+00 0.114E-03 -.366E-03 -.173E-02
0.638E+02 0.407E+02 -.248E+04 -.643E+02 -.411E+02 0.247E+04 0.512E+00 0.401E+00 0.235E+01 -.112E-04 0.910E-04 -.156E-02
-.280E+02 0.615E+02 -.259E+04 0.281E+02 -.616E+02 0.259E+04 -.354E-01 0.886E-01 0.605E+00 -.436E-03 -.474E-03 -.148E-02
0.122E+02 -.854E+02 -.250E+04 -.121E+02 0.860E+02 0.250E+04 -.116E+00 -.521E+00 0.843E+00 -.385E-03 0.335E-04 -.158E-02
0.528E+01 -.214E+02 -.262E+04 -.530E+01 0.214E+02 0.262E+04 0.215E-01 -.233E-01 0.882E+00 -.521E-03 -.279E-03 -.149E-02
0.450E+02 -.469E+02 -.258E+04 -.451E+02 0.472E+02 0.258E+04 0.156E+00 -.265E+00 0.739E+00 -.166E-03 0.303E-03 -.173E-02
0.315E+01 0.957E+01 -.263E+04 -.315E+01 -.960E+01 0.263E+04 0.190E-02 0.410E-01 0.944E+00 -.611E-04 -.973E-04 -.179E-02
0.264E+02 0.365E+02 -.263E+04 -.265E+02 -.368E+02 0.263E+04 0.964E-01 0.249E+00 0.107E+01 0.430E-03 -.562E-04 -.145E-02
0.278E+02 0.966E+01 -.261E+04 -.281E+02 -.967E+01 0.261E+04 0.260E+00 0.185E-01 0.106E+01 0.252E-03 0.445E-03 -.142E-02
-.116E+02 0.197E+02 -.263E+04 0.116E+02 -.197E+02 0.263E+04 0.332E-03 0.148E-01 0.923E+00 -.108E-03 -.160E-03 -.123E-02
-.620E+02 0.128E+02 -.256E+04 0.622E+02 -.128E+02 0.256E+04 -.201E+00 0.105E-01 0.657E+00 0.248E-04 0.132E-03 -.131E-02
-.655E+01 -.321E+01 -.263E+04 0.657E+01 0.321E+01 0.263E+04 -.223E-01 0.383E-03 0.950E+00 0.535E-03 0.536E-04 -.159E-02
-.436E+02 -.675E+02 -.255E+04 0.437E+02 0.676E+02 0.255E+04 -.116E+00 -.286E-01 0.324E+00 0.159E-03 0.217E-03 -.139E-02
-.163E+01 -.348E+02 -.262E+04 0.169E+01 0.349E+02 0.262E+04 -.568E-01 -.167E-01 0.923E+00 0.473E-04 -.120E-03 -.132E-02
-.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.169E-01 0.166E-02 0.948E+00 0.393E-03 0.487E-03 -.158E-02
-.593E+02 0.765E+02 -.284E+03 0.642E+02 -.825E+02 0.283E+03 -.498E+01 0.610E+01 0.137E+01 0.535E-05 -.215E-04 0.136E-03
-.483E+02 -.755E+02 -.276E+03 0.519E+02 0.817E+02 0.274E+03 -.372E+01 -.642E+01 0.218E+01 0.635E-05 0.150E-04 0.136E-03
-.448E+02 0.812E+01 -.310E+03 0.521E+02 -.884E+01 0.311E+03 -.759E+01 0.661E+00 -.773E+00 0.127E-04 -.129E-05 0.133E-03
0.343E+02 -.879E+02 -.314E+03 -.362E+02 0.955E+02 0.314E+03 0.182E+01 -.782E+01 -.219E+00 -.181E-04 0.374E-04 0.119E-03
-.270E+00 0.346E+02 -.175E+04 -.366E+02 -.362E+02 0.177E+04 0.371E+02 0.160E+01 -.161E+02 0.467E-06 -.215E-04 0.886E-03
0.146E+03 0.437E+02 -.187E+04 -.174E+03 -.774E+02 0.188E+04 0.278E+02 0.338E+02 -.374E+01 -.661E-04 0.496E-04 0.838E-03
-.306E+03 0.329E+02 -.144E+04 0.353E+03 -.336E+02 0.144E+04 -.482E+02 0.614E+00 0.812E+01 0.889E-05 0.278E-04 0.778E-03
0.150E+03 -.247E+03 -.145E+04 -.176E+03 0.290E+03 0.146E+04 0.256E+02 -.429E+02 -.219E+01 0.592E-05 0.172E-04 0.789E-03
0.862E+02 0.210E+03 -.150E+04 -.898E+02 -.216E+03 0.150E+04 0.441E+01 0.647E+01 -.212E+01 0.175E-06 0.769E-05 0.803E-03
-----------------------------------------------------------------------------------------------
-.324E+02 0.743E+01 0.140E+02 -.199E-12 -.369E-12 -.109E-10 0.324E+02 -.743E+01 -.139E+02 -.352E-04 0.109E-03 -.184E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04834 6.38595 29.04803 0.001796 -0.000958 0.006836
9.66373 8.78411 29.04530 0.000522 -0.000518 0.009717
8.27904 6.38643 29.04557 0.000342 -0.000529 -0.001710
6.89168 8.78705 29.03989 0.000513 -0.000426 0.002861
12.43570 3.98407 0.00535 0.003000 -0.000533 0.014041
11.04957 1.58564 29.04711 0.002067 -0.000349 0.004291
9.66463 3.98350 29.04366 0.001399 -0.002257 0.001975
2.73528 1.58609 0.00760 0.000832 -0.000633 0.011772
15.20533 8.78761 29.04021 0.001919 -0.002754 0.005957
13.81911 6.38531 29.05004 0.001942 -0.000559 0.012703
12.43476 8.78489 29.04352 0.001415 -0.000632 0.008187
5.50506 6.38617 29.04457 0.000897 -0.001745 0.007209
8.27894 1.58241 29.04554 0.000200 0.000615 0.002806
6.89171 3.98302 29.04478 -0.000108 0.000102 0.009681
5.50507 1.58263 0.00308 0.001449 -0.001784 0.009846
4.11824 3.98314 0.00464 0.001281 0.000943 0.007107
12.43567 7.18194 2.29262 0.004407 0.002327 -0.024218
11.05293 4.78397 2.29321 0.005298 -0.000198 -0.028395
9.66585 7.18343 2.29483 0.001594 0.003575 -0.030423
13.82681 4.78119 2.31041 -0.005201 0.004239 -0.027727
11.04910 9.58315 2.29390 0.002245 0.004918 -0.024422
4.12330 2.38852 2.31680 -0.003136 -0.003954 -0.031773
8.28249 9.58655 2.29062 -0.000753 0.006103 -0.026401
12.44983 2.38982 2.30972 -0.000057 0.003044 -0.022560
8.28020 4.78262 2.28253 -0.001292 0.002107 -0.028329
6.89421 7.18627 2.28233 0.000468 0.000954 -0.025646
5.50530 4.78254 2.29308 0.008358 0.006498 -0.032687
15.20711 7.18120 2.28538 0.002112 0.005535 -0.029519
9.66851 2.38358 2.29138 0.001784 0.007995 -0.024148
13.82199 9.58680 2.28995 -0.001155 -0.000037 -0.027364
6.88737 2.38499 2.29237 0.004226 0.003824 -0.030042
16.59658 9.59104 2.28412 0.006252 0.000335 -0.028031
5.49718 3.18641 4.56374 -0.001201 0.001572 0.011457
4.12286 5.58305 4.55849 0.002023 0.009235 0.030773
2.75292 3.19126 4.60196 -0.004147 0.004702 0.028242
12.43477 5.58055 4.55601 -0.000307 0.006750 0.019389
6.89410 0.78431 4.54974 0.004133 0.006218 0.010773
11.05390 7.98246 4.54978 0.003116 0.007812 0.013403
4.12004 0.77839 4.55938 -0.001571 0.004115 0.017581
13.82635 7.98817 4.53951 -0.000387 0.005732 0.013448
9.66792 5.57682 4.54702 -0.003937 0.008445 0.013391
8.28315 3.17550 4.53312 0.004353 0.005369 -0.003465
6.89960 5.59006 4.52843 -0.000463 0.011719 0.007966
11.05975 3.17759 4.54954 -0.005457 0.009038 0.016343
8.27857 7.98823 4.54172 -0.000896 -0.001470 0.017484
1.35402 0.78851 4.55138 -0.003747 0.004017 0.011815
5.50625 7.99598 4.52680 0.001930 -0.000346 0.014141
9.66924 0.78507 4.54999 -0.002129 0.006470 0.011060
6.89460 3.98028 6.77763 -0.006368 0.004319 -0.009112
5.50608 1.56308 6.85136 0.000870 0.006092 -0.012324
4.09506 3.99114 6.91680 0.005950 0.002209 -0.009240
8.28123 1.57505 6.85584 -0.003514 0.009372 -0.006008
5.51763 6.41226 6.80910 -0.007150 0.003043 0.002681
15.20920 8.78802 6.84672 -0.003863 0.007964 -0.010856
13.80729 6.40360 6.83828 0.000825 0.004122 -0.005381
12.43647 8.78202 6.85095 -0.000531 0.012254 -0.010144
2.72903 1.56513 6.86893 -0.008461 0.001883 -0.012695
12.41513 3.98291 6.86548 -0.010488 0.006803 -0.012849
11.04984 1.57851 6.85668 -0.007548 0.011515 -0.012555
9.67179 3.97958 6.84449 -0.004108 0.014169 -0.001090
9.66577 8.77769 6.85401 -0.005666 0.002105 -0.013948
8.29065 6.38886 6.84436 -0.008248 0.003828 0.003431
6.89654 8.78395 6.84391 -0.004087 0.001626 -0.012611
11.04773 6.38296 6.85532 -0.009874 0.007193 -0.014918
7.72894 3.49932 9.23475 -0.135305 0.102373 -0.029403
7.59650 5.05253 9.12631 -0.135049 -0.216808 0.075756
5.30268 4.35503 9.32699 -0.194428 -0.062239 -0.011016
4.11610 5.37580 9.25353 -0.033200 -0.225623 -0.025039
7.09972 4.23927 9.41040 0.251865 0.027281 -0.024435
4.31187 4.41062 9.22865 0.179267 0.063706 -0.042520
8.74172 4.31128 11.76742 -0.588891 -0.038593 0.295905
6.59333 5.55190 12.06560 -0.066905 0.078492 0.079995
7.30008 4.28959 12.01436 0.758978 0.048290 -0.087019
-----------------------------------------------------------------------------------
total drift: -0.000007 0.000368 -0.001564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4937041840 eV
energy without entropy= -455.4948111772 energy(sigma->0) = -455.49407318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 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 7.791
11 0.375 0.213 7.203 7.791
12 0.374 0.213 7.203 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.836
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.212 7.808
50 0.374 0.212 7.211 7.796
51 0.352 0.226 7.182 7.761
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.804
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.149 0.621 0.345 2.115
66 1.139 0.617 0.339 2.095
67 1.140 0.664 0.337 2.141
68 1.161 0.617 0.344 2.122
69 0.148 0.640 0.000 0.788
70 0.148 0.636 0.000 0.784
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.522 0.694 0.109 1.325
--------------------------------------------------
tot 29.40 21.36 462.30 513.05
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): 7172.190
User time (sec): 5673.911
System time (sec): 1498.278
Elapsed time (sec): 7185.060
Maximum memory used (kb): 218192.
Average memory used (kb): N/A
Minor page faults: 373239
Major page faults: 8
Voluntary context switches: 3988