./iterations/neb1_max1_image04_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.24 19:24:22
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 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 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 2.79
20 2.80
6 0.915 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 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.914 0.916 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 2.79
20 2.80
11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.80
17 2.80
12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 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 2.80
16 0.165 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 2.79
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.499 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 2.79 7 2.80
19 0.498 0.749 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 2.79 3 2.79 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.80 10 2.80
21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 39 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.79 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 19 2.77 31 2.77 41 2.77 18 2.77 27 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.79 14 2.79 12 2.80
28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.80
30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.80
31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
32 0.998 0.999 0.078- 47 2.75 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 46 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.78 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
20 2.79 57 2.79 51 2.80 24 2.80
36 0.832 0.582 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 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 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 2.80 64 2.81
39 0.332 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 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 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 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 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 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 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 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 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 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 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 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 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 2.80
45 2.81
62 0.416 0.666 0.236- 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 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 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 41 2.81
38 2.81
65 0.507 0.362 0.321- 69 0.98 66 1.55 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.55 67 2.36 49 2.66
67 0.252 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.98 66 0.99
70 0.161 0.452 0.317- 68 0.98 67 0.99
71 0.558 0.452 0.404-
72 0.299 0.583 0.418-
73 0.429 0.451 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664517400 0.665428990 0.999900020
0.414702300 0.915249660 0.999813890
0.414686900 0.665474640 0.999858160
0.164563010 0.915493960 0.999687690
0.914688410 0.415309860 0.000158730
0.914598480 0.165473310 0.999879340
0.664762220 0.415268200 0.999789440
0.164642930 0.165506680 0.000222770
0.914425250 0.915522870 0.999688180
0.914491690 0.665357100 0.999955110
0.664620510 0.915313610 0.999777760
0.164513490 0.665448430 0.999819020
0.664796410 0.165195930 0.999840200
0.414692930 0.415212080 0.999811460
0.414623360 0.165228090 0.000102520
0.164559000 0.415227200 0.000153250
0.748139070 0.748404990 0.078663440
0.748265780 0.498583360 0.078699240
0.498223920 0.748504540 0.078749430
0.998499130 0.498376680 0.079140520
0.498077140 0.998462560 0.078700690
0.248071180 0.248975670 0.079333460
0.248280030 0.998738720 0.078616080
0.998788860 0.249093630 0.079130820
0.498244750 0.498451720 0.078418830
0.248089610 0.748745710 0.078405420
0.248071600 0.498476740 0.078679860
0.998129260 0.748356310 0.078470800
0.748349800 0.248611140 0.078651240
0.747976710 0.998752790 0.078615090
0.497650350 0.248703900 0.078673520
0.998020840 0.999113780 0.078448390
0.330494890 0.332105440 0.156941710
0.081780770 0.581548980 0.156812770
0.082605380 0.332542220 0.158041540
0.831520090 0.581533070 0.156594800
0.581623650 0.081891770 0.156392850
0.581905350 0.831601470 0.156422370
0.331697040 0.081284930 0.156672130
0.831712420 0.832130430 0.156094280
0.582091140 0.581108000 0.156391670
0.582391900 0.330928280 0.155880440
0.331769100 0.582423890 0.155792750
0.832578830 0.331213280 0.156376860
0.331327350 0.832099860 0.156218140
0.081602800 0.082295910 0.156430300
0.080878700 0.832877430 0.155729860
0.831813720 0.081929790 0.156477750
0.415729900 0.414630970 0.233363220
0.416197640 0.162743250 0.235575050
0.162745130 0.415479880 0.237869450
0.665684980 0.164100550 0.235846990
0.164570710 0.667758160 0.234364360
0.914927420 0.915282160 0.235556030
0.912731670 0.666937800 0.235249090
0.665159520 0.914690880 0.235643860
0.165377730 0.163012310 0.236082630
0.913093930 0.414939980 0.236020630
0.915202170 0.164516910 0.235825310
0.665931070 0.414537160 0.235474760
0.415447490 0.914260960 0.235749230
0.415746710 0.665521850 0.235517770
0.165289240 0.914933860 0.235455840
0.664804200 0.664875970 0.235803140
0.506521020 0.362410910 0.320641830
0.416888380 0.523026610 0.314957630
0.251552300 0.449229870 0.321419630
0.089833220 0.550797710 0.319040720
0.413241290 0.441398830 0.326868770
0.161278750 0.451959130 0.317046130
0.557584460 0.451870780 0.404402110
0.299372660 0.582684130 0.418348860
0.428697200 0.451141150 0.412533750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 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)
0.66451740 0.66542899 0.99990002
0.41470230 0.91524966 0.99981389
0.41468690 0.66547464 0.99985816
0.16456301 0.91549396 0.99968769
0.91468841 0.41530986 0.00015873
0.91459848 0.16547331 0.99987934
0.66476222 0.41526820 0.99978944
0.16464293 0.16550668 0.00022277
0.91442525 0.91552287 0.99968818
0.91449169 0.66535710 0.99995511
0.66462051 0.91531361 0.99977776
0.16451349 0.66544843 0.99981902
0.66479641 0.16519593 0.99984020
0.41469293 0.41521208 0.99981146
0.41462336 0.16522809 0.00010252
0.16455900 0.41522720 0.00015325
0.74813907 0.74840499 0.07866344
0.74826578 0.49858336 0.07869924
0.49822392 0.74850454 0.07874943
0.99849913 0.49837668 0.07914052
0.49807714 0.99846256 0.07870069
0.24807118 0.24897567 0.07933346
0.24828003 0.99873872 0.07861608
0.99878886 0.24909363 0.07913082
0.49824475 0.49845172 0.07841883
0.24808961 0.74874571 0.07840542
0.24807160 0.49847674 0.07867986
0.99812926 0.74835631 0.07847080
0.74834980 0.24861114 0.07865124
0.74797671 0.99875279 0.07861509
0.49765035 0.24870390 0.07867352
0.99802084 0.99911378 0.07844839
0.33049489 0.33210544 0.15694171
0.08178077 0.58154898 0.15681277
0.08260538 0.33254222 0.15804154
0.83152009 0.58153307 0.15659480
0.58162365 0.08189177 0.15639285
0.58190535 0.83160147 0.15642237
0.33169704 0.08128493 0.15667213
0.83171242 0.83213043 0.15609428
0.58209114 0.58110800 0.15639167
0.58239190 0.33092828 0.15588044
0.33176910 0.58242389 0.15579275
0.83257883 0.33121328 0.15637686
0.33132735 0.83209986 0.15621814
0.08160280 0.08229591 0.15643030
0.08087870 0.83287743 0.15572986
0.83181372 0.08192979 0.15647775
0.41572990 0.41463097 0.23336322
0.41619764 0.16274325 0.23557505
0.16274513 0.41547988 0.23786945
0.66568498 0.16410055 0.23584699
0.16457071 0.66775816 0.23436436
0.91492742 0.91528216 0.23555603
0.91273167 0.66693780 0.23524909
0.66515952 0.91469088 0.23564386
0.16537773 0.16301231 0.23608263
0.91309393 0.41493998 0.23602063
0.91520217 0.16451691 0.23582531
0.66593107 0.41453716 0.23547476
0.41544749 0.91426096 0.23574923
0.41574671 0.66552185 0.23551777
0.16528924 0.91493386 0.23545584
0.66480420 0.66487597 0.23580314
0.50652102 0.36241091 0.32064183
0.41688838 0.52302661 0.31495763
0.25155230 0.44922987 0.32141963
0.08983322 0.55079771 0.31904072
0.41324129 0.44139883 0.32686877
0.16127875 0.45195913 0.31704613
0.55758446 0.45187078 0.40440211
0.29937266 0.58268413 0.41834886
0.42869720 0.45114115 0.41253375
position of ions in cartesian coordinates (Angst):
11.05621000 6.38914100 29.04950582
9.67140338 8.78780337 29.04700354
8.28661735 6.38957931 29.04828969
6.89948841 8.79014903 29.04333712
12.44330807 3.98761294 0.00461149
11.05735466 1.58879809 29.04890502
9.67217052 3.98721294 29.04629320
2.74285763 1.58911849 0.00647201
15.21329616 8.79042661 29.04335136
13.82725138 6.38845074 29.05110632
12.44257602 8.78841739 29.04595387
5.51282454 6.38932765 29.04715257
8.28628650 1.58613482 29.04776790
6.89936627 3.98667410 29.04693294
5.51282125 1.58644360 0.00297845
4.12624028 3.98681928 0.00445228
12.44328837 7.18583812 2.28536255
11.05981952 4.78716652 2.28640262
9.67305600 7.18679395 2.28786077
13.83298587 4.78518208 2.29922287
11.05705840 9.58677510 2.28644475
4.13052443 2.39054908 2.30482824
8.28911376 9.58942666 2.28398663
12.45431001 2.39168168 2.29894106
8.28713169 4.78590258 2.27825604
6.90117889 7.18910956 2.27786645
5.51362575 4.78614281 2.28583959
15.21463469 7.18537072 2.27976589
9.67504259 2.38704903 2.28500811
13.82927876 9.58956176 2.28395786
6.89607713 2.38793967 2.28565540
16.60349410 9.59302782 2.27911483
5.50517355 3.18872263 4.55953498
4.13048278 5.58376398 4.55578896
2.75926867 3.19291639 4.59148769
12.44267927 5.58361122 4.54945641
6.90236602 0.78628685 4.54358927
11.06146729 7.98465219 4.54444690
4.12809076 0.78046025 4.55170303
13.83398550 7.98973102 4.53491510
9.67492915 5.57952990 4.54355499
8.29140492 3.17742009 4.52870253
6.90692835 5.59216447 4.52615492
11.06678222 3.18015653 4.54312473
8.28609692 7.98943750 4.53851353
1.36092531 0.79016722 4.54467729
5.51370826 7.99690337 4.52432782
9.67640901 0.78665190 4.54605582
6.90764170 3.98109455 6.77976406
5.51650055 1.56258532 6.84402305
4.10753080 3.98924539 6.91068090
8.29006581 1.57561748 6.85192356
5.52626280 6.41150461 6.80884959
15.21752930 8.78811542 6.84347047
13.81650075 6.40362789 6.83455313
12.44509990 8.78243823 6.84602215
2.73717687 1.56516871 6.85876947
12.42357982 3.98406153 6.85696822
11.05874595 1.57961518 6.85129371
9.68107696 3.98019383 6.84110939
9.67418441 8.77831033 6.84908340
8.29862907 6.39003259 6.84235893
6.90443516 8.78477121 6.84055971
11.05632409 6.38383115 6.85064962
7.62475446 3.47970172 9.31541806
7.52137144 5.02185929 9.15027835
5.27921837 4.31329717 9.33801503
4.04929136 5.28850453 9.26890196
7.02843701 4.23810715 9.49632568
4.29349408 4.33950226 9.21095431
8.68680600 4.33865396 11.74885610
6.54919490 5.59466317 12.15404280
7.25380120 4.33164839 11.98509984
--------------------------------------------------------------------------------------------------------
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 4707 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4215635E+04 (-0.2538256E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.368082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136963
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400593.35139225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46939455
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00089135
eigenvalues EBANDS = 2460.44380805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.63530774 eV
energy without entropy = 4215.63619909 energy(sigma->0) = 4215.63560486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4321510E+04 (-0.3927219E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.368082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136963
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400593.35139225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46939455
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00276394
eigenvalues EBANDS = -1861.06421680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.87458969 eV
energy without entropy = -105.87182575 energy(sigma->0) = -105.87366838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3214560E+03 (-0.3005380E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.368082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136963
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400593.35139225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46939455
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01359703
eigenvalues EBANDS = -2182.53659207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.33060400 eV
energy without entropy = -427.34420103 energy(sigma->0) = -427.33513634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8438212E+01 (-0.8337923E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.368082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136963
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400593.35139225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46939455
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388441
eigenvalues EBANDS = -2190.97509175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76881629 eV
energy without entropy = -435.78270070 energy(sigma->0) = -435.77344443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2920843E+00 (-0.2913305E+00)
number of electron 674.0000008 magnetization 69.8759929
augmentation part 188.3526576 magnetization 53.6299852
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.368082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99525E+01 rms(broyden)= 0.99521E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136963
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400593.35139225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46939455
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389314
eigenvalues EBANDS = -2191.26718476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.06090057 eV
energy without entropy = -436.07479371 energy(sigma->0) = -436.06553162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4663136E+02 (-0.1086410E+02)
number of electron 674.0000008 magnetization 67.1007411
augmentation part 199.4713309 magnetization 51.0773533
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.860526 electrons x Angstroem
Tr[quadrupol] -14388.583295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021664 eV
added-field ion interaction 43.506726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72410E+01 rms(broyden)= 0.72403E+01
rms(prec ) = 0.77681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.13727192
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399733.42119658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07615175
PAW double counting = 52076.42443346 -50368.35479048
entropy T*S EENTRO = 0.01842663
eigenvalues EBANDS = -2962.89093442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.42954232 eV
energy without entropy = -389.44796895 energy(sigma->0) = -389.43568453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.4168621E+03 (-0.4371415E+02)
number of electron 674.0000007 magnetization 65.5643226
augmentation part 181.2244815 magnetization 46.1085902
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.583843 electrons x Angstroem
Tr[quadrupol] -14389.163177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.268125 eV
added-field ion interaction -470.373943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15001E+02 rms(broyden)= 0.15001E+02
rms(prec ) = 0.20197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
1.0601 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 882.01014173
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400598.17387024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27436273
PAW double counting = 55949.76273197 -54274.33106581
entropy T*S EENTRO = 0.00122369
eigenvalues EBANDS = -1960.41626451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -806.29164503 eV
energy without entropy = -806.29286872 energy(sigma->0) = -806.29205292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10022
total energy-change (2. order) : 0.3104792E+03 (-0.1153064E+02)
number of electron 674.0000008 magnetization 62.7192838
augmentation part 195.8889257 magnetization 50.6006267
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.426301 electrons x Angstroem
Tr[quadrupol] -14404.201490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172224 eV
added-field ion interaction 129.908861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90884E+01 rms(broyden)= 0.90881E+01
rms(prec ) = 0.10250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.3952 0.3297 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1483.38884733
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400305.09209926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99595577
PAW double counting = 57878.27161167 -56227.22909984
entropy T*S EENTRO = -0.01536471
eigenvalues EBANDS = -2519.71341428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.81246791 eV
energy without entropy = -495.79710320 energy(sigma->0) = -495.80734634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.8090641E+02 (-0.6691720E+01)
number of electron 674.0000008 magnetization 60.1421351
augmentation part 200.3967372 magnetization 49.3658694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.226839 electrons x Angstroem
Tr[quadrupol] -14379.126217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction -12.822195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56542E+01 rms(broyden)= 0.56539E+01
rms(prec ) = 0.75205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.6989 0.6480 0.3731 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.82850958
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399678.81357585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38535362
PAW double counting = 60627.92978589 -59006.75934341
entropy T*S EENTRO = -0.02082549
eigenvalues EBANDS = -2897.03706188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90606213 eV
energy without entropy = -414.88523664 energy(sigma->0) = -414.89912030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.2481946E+02 (-0.4074245E+01)
number of electron 674.0000008 magnetization 58.4150579
augmentation part 200.0329120 magnetization 43.6050156
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.328173 electrons x Angstroem
Tr[quadrupol] -14406.741730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158575 eV
added-field ion interaction -103.815703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41884E+01 rms(broyden)= 0.41881E+01
rms(prec ) = 0.59536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.8322 0.5619 0.5619 0.3638 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.67793193
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400331.33122548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01796844
PAW double counting = 61149.39022923 -59521.51672232
entropy T*S EENTRO = -0.00628312
eigenvalues EBANDS = -2137.89959548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08660138 eV
energy without entropy = -390.08031827 energy(sigma->0) = -390.08450701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.3917826E+01 (-0.2297175E+01)
number of electron 674.0000008 magnetization 56.7694218
augmentation part 199.4703339 magnetization 40.6195655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.769370 electrons x Angstroem
Tr[quadrupol] -14420.272527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017317 eV
added-field ion interaction -27.420500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44093E+01 rms(broyden)= 0.44090E+01
rms(prec ) = 0.55508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.1044 0.6957 0.4265 0.4265 0.1243 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.21439231
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400554.66555698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.98530962
PAW double counting = 61632.40844030 -60006.24424841
entropy T*S EENTRO = -0.01117968
eigenvalues EBANDS = -1986.43702800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.16877543 eV
energy without entropy = -386.15759575 energy(sigma->0) = -386.16504887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9993
total energy-change (2. order) : 0.1075826E+02 (-0.7512665E+00)
number of electron 674.0000008 magnetization 55.7477703
augmentation part 200.5210145 magnetization 39.5780380
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.002704 electrons x Angstroem
Tr[quadrupol] -14411.552237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.128638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28375E+01 rms(broyden)= 0.28365E+01
rms(prec ) = 0.35855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0573 0.5779 0.5779 0.4329 0.4329 0.1239 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52357187
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400352.23738512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28049398
PAW double counting = 62333.93642380 -60716.45678006
entropy T*S EENTRO = 0.00957753
eigenvalues EBANDS = -2195.04750910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.41051170 eV
energy without entropy = -375.42008923 energy(sigma->0) = -375.41370421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.4155473E+00 (-0.3265783E+00)
number of electron 674.0000008 magnetization 55.0693462
augmentation part 200.8777532 magnetization 38.9976680
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.290649 electrons x Angstroem
Tr[quadrupol] -14406.035720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002471 eV
added-field ion interaction 11.225981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22732E+01
rms(prec ) = 0.29065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.0741 0.5486 0.5486 0.5628 0.1240 0.3814 0.3814 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87571908
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400222.85774406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84021370
PAW double counting = 62185.76024546 -60567.38179082
entropy T*S EENTRO = -0.00281876
eigenvalues EBANDS = -2334.80988437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.99496436 eV
energy without entropy = -374.99214560 energy(sigma->0) = -374.99402477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.6916216E+00 (-0.1400524E+00)
number of electron 674.0000008 magnetization 53.5186435
augmentation part 200.9314707 magnetization 37.8366834
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.356682 electrons x Angstroem
Tr[quadrupol] -14402.114528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003722 eV
added-field ion interaction 12.712231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14820E+01 rms(broyden)= 0.14820E+01
rms(prec ) = 0.17249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.1232 0.7937 0.7937 0.5877 0.4245 0.4245 0.1239 0.2569 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36071868
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400149.85113173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02334299
PAW double counting = 62198.80929232 -60580.62952222
entropy T*S EENTRO = -0.01585907
eigenvalues EBANDS = -2406.58127910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.30334273 eV
energy without entropy = -374.28748366 energy(sigma->0) = -374.29805637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.4234074E+01 (-0.1347507E+00)
number of electron 674.0000008 magnetization 51.4044169
augmentation part 201.1167484 magnetization 35.6514563
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.521997 electrons x Angstroem
Tr[quadrupol] -14395.593967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007971 eV
added-field ion interaction 18.604065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13274E+01 rms(broyden)= 0.13273E+01
rms(prec ) = 0.15195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0783 0.9520 0.9520 0.5452 0.5452 0.3710 0.3710 0.1239 0.2370 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.24830350
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400025.60257237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38186483
PAW double counting = 62295.24074348 -60678.13784239
entropy T*S EENTRO = -0.01114438
eigenvalues EBANDS = -2536.23786505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53741697 eV
energy without entropy = -378.52627260 energy(sigma->0) = -378.53370218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.5378555E+01 (-0.1409617E+00)
number of electron 674.0000008 magnetization 48.5589896
augmentation part 200.9402204 magnetization 33.4004068
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.712197 electrons x Angstroem
Tr[quadrupol] -14394.462132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014839 eV
added-field ion interaction 44.507167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13334E+01 rms(broyden)= 0.13333E+01
rms(prec ) = 0.15908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.7850 1.2300 1.2300 0.6688 0.6688 0.3865 0.3865 0.1239 0.3376 0.2614
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.14453774
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400005.52491478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.25690800
PAW double counting = 62255.86528485 -60636.95396668
entropy T*S EENTRO = -0.01419690
eigenvalues EBANDS = -2586.27071969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91597204 eV
energy without entropy = -383.90177515 energy(sigma->0) = -383.91123975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11206
total energy-change (2. order) :-0.5258159E+01 (-0.2081516E+00)
number of electron 674.0000008 magnetization 46.5815067
augmentation part 200.5015296 magnetization 31.8791427
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.805357 electrons x Angstroem
Tr[quadrupol] -14395.440932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018975 eV
added-field ion interaction 57.537687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93470E+00 rms(broyden)= 0.93467E+00
rms(prec ) = 0.10086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
1.8479 1.8479 0.9282 0.6750 0.6750 0.5792 0.3669 0.3669 0.1239 0.2607
0.2238 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.17092158
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400034.30444293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.84725661
PAW double counting = 62144.50184026 -60522.45559026
entropy T*S EENTRO = -0.00554061
eigenvalues EBANDS = -2575.50967142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17413136 eV
energy without entropy = -389.16859076 energy(sigma->0) = -389.17228449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.2711837E+01 (-0.6056221E-01)
number of electron 674.0000008 magnetization 44.5185217
augmentation part 200.4235855 magnetization 30.1956886
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.910169 electrons x Angstroem
Tr[quadrupol] -14395.281519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024235 eV
added-field ion interaction 70.456991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64028E+00 rms(broyden)= 0.64027E+00
rms(prec ) = 0.66714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.9507 1.9507 0.9058 0.6613 0.6613 0.6469 0.3964 0.3964 0.4340 0.1239
0.2504 0.2402 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.08496556
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400026.79475571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.82057861
PAW double counting = 62141.73114735 -60519.29744504
entropy T*S EENTRO = -0.01210105
eigenvalues EBANDS = -2596.99945330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.88596818 eV
energy without entropy = -391.87386712 energy(sigma->0) = -391.88193449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.2776210E+01 (-0.4929789E-01)
number of electron 674.0000008 magnetization 41.3652905
augmentation part 200.4582864 magnetization 27.7374416
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.007393 electrons x Angstroem
Tr[quadrupol] -14393.886724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029689 eV
added-field ion interaction 71.971862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64117E+00 rms(broyden)= 0.64117E+00
rms(prec ) = 0.69637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.1426 2.1426 0.8658 0.8658 0.6956 0.6956 0.6805 0.3884 0.3884 0.1239
0.3119 0.2544 0.2325 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.59438211
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400000.44521367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76733007
PAW double counting = 62159.71983687 -60537.78941811
entropy T*S EENTRO = -0.01525552
eigenvalues EBANDS = -2625.07493564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.66217849 eV
energy without entropy = -394.64692297 energy(sigma->0) = -394.65709331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.3331185E+01 (-0.9699909E-01)
number of electron 674.0000008 magnetization 38.2198441
augmentation part 200.4959436 magnetization 25.7282810
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.070358 electrons x Angstroem
Tr[quadrupol] -14392.807501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033517 eV
added-field ion interaction 73.276796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68788E+00 rms(broyden)= 0.68787E+00
rms(prec ) = 0.77220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.3112 2.3112 1.0559 1.0559 0.6820 0.6820 0.6141 0.3806 0.3806 0.3991
0.1239 0.2967 0.2518 0.2262 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.89548911
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399978.30164069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.49798136
PAW double counting = 62127.76556680 -60505.98581998
entropy T*S EENTRO = -0.01588785
eigenvalues EBANDS = -2649.43014801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.99336385 eV
energy without entropy = -397.97747600 energy(sigma->0) = -397.98806790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.2803195E+01 (-0.9206902E-01)
number of electron 674.0000008 magnetization 34.2503686
augmentation part 200.4398938 magnetization 22.9369450
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.085775 electrons x Angstroem
Tr[quadrupol] -14392.400533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034489 eV
added-field ion interaction 64.613612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65928E+00 rms(broyden)= 0.65927E+00
rms(prec ) = 0.73327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
2.7844 2.4178 1.2587 1.2587 0.6642 0.6642 0.6083 0.6083 0.3808 0.3808
0.1239 0.3363 0.2512 0.2328 0.1863 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.23133257
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399976.25907820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.57284405
PAW double counting = 62074.27991125 -60452.31691049
entropy T*S EENTRO = -0.01597372
eigenvalues EBANDS = -2643.86978019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.79655931 eV
energy without entropy = -400.78058560 energy(sigma->0) = -400.79123474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12202
total energy-change (2. order) :-0.3365080E+01 (-0.1190078E+00)
number of electron 674.0000008 magnetization 28.9410882
augmentation part 200.3195832 magnetization 19.0347008
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.010227 electrons x Angstroem
Tr[quadrupol] -14392.889122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029857 eV
added-field ion interaction 57.103667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56946E+00 rms(broyden)= 0.56945E+00
rms(prec ) = 0.63530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
4.0858 2.3501 1.3809 1.3809 0.6692 0.6692 0.6671 0.6671 0.4634 0.3829
0.3829 0.1239 0.2990 0.2539 0.2324 0.1862 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.72602012
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399989.08636915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08542863
PAW double counting = 61983.49176059 -60361.04137869
entropy T*S EENTRO = -0.01669614
eigenvalues EBANDS = -2624.90150055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16163977 eV
energy without entropy = -404.14494363 energy(sigma->0) = -404.15607439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.4014980E+01 (-0.1645367E+00)
number of electron 674.0000008 magnetization 25.8997007
augmentation part 200.1272396 magnetization 18.2504043
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.801093 electrons x Angstroem
Tr[quadrupol] -14394.067133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018775 eV
added-field ion interaction 40.501932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66265E+00 rms(broyden)= 0.66264E+00
rms(prec ) = 0.78171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
4.5571 2.4500 1.4236 1.4236 0.6760 0.6760 0.6738 0.6738 0.5302 0.3827
0.3827 0.1239 0.2976 0.2621 0.2341 0.2271 0.1863 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.13536684
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400017.10422712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09269407
PAW double counting = 61863.11249437 -60240.09120739
entropy T*S EENTRO = -0.02548853
eigenvalues EBANDS = -2581.87734774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17662009 eV
energy without entropy = -408.15113156 energy(sigma->0) = -408.16812391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11609
total energy-change (2. order) :-0.1483145E+01 (-0.5112469E-01)
number of electron 674.0000008 magnetization 25.6007235
augmentation part 200.0252348 magnetization 19.4298730
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.692823 electrons x Angstroem
Tr[quadrupol] -14396.663905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014043 eV
added-field ion interaction 59.833461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62883E+00 rms(broyden)= 0.62883E+00
rms(prec ) = 0.73219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
4.5127 2.3930 1.4064 1.4064 0.6743 0.6743 0.6843 0.6843 0.5440 0.3826
0.3826 0.2525 0.1239 0.3057 0.2683 0.2465 0.2317 0.1862 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.47162812
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400044.49298642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96277426
PAW double counting = 61787.12915549 -60163.76451075
entropy T*S EENTRO = -0.02397045
eigenvalues EBANDS = -2574.52295095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65976531 eV
energy without entropy = -409.63579485 energy(sigma->0) = -409.65177516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.9375945E-01 (-0.2769994E-02)
number of electron 674.0000008 magnetization 25.6134652
augmentation part 200.0168068 magnetization 19.5797210
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.707113 electrons x Angstroem
Tr[quadrupol] -14397.560076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014628 eV
added-field ion interaction 73.726111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59949E+00 rms(broyden)= 0.59949E+00
rms(prec ) = 0.68878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.5124 2.3845 1.4043 1.4043 0.6749 0.6749 0.6864 0.6864 0.4617 0.5541
0.3825 0.3825 0.1239 0.3058 0.2732 0.2475 0.2318 0.1862 0.1941 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.36369270
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400047.74106812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87174933
PAW double counting = 61779.55146701 -60156.16243931
entropy T*S EENTRO = -0.02470783
eigenvalues EBANDS = -2585.19331396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75352476 eV
energy without entropy = -409.72881693 energy(sigma->0) = -409.74528882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.6044041E-01 (-0.6099518E-03)
number of electron 674.0000008 magnetization 25.7005093
augmentation part 200.0155403 magnetization 19.6603527
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.724570 electrons x Angstroem
Tr[quadrupol] -14397.831238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015359 eV
added-field ion interaction 82.031811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58894E+00 rms(broyden)= 0.58894E+00
rms(prec ) = 0.67177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
4.5006 2.3827 1.3991 1.3991 0.5663 0.6749 0.6749 0.6927 0.6927 0.5533
0.3826 0.3826 0.1239 0.3069 0.2756 0.2483 0.2318 0.1862 0.1943 0.0703
0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.66866146
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400047.64608233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80110136
PAW double counting = 61779.84349280 -60156.45509927
entropy T*S EENTRO = -0.02512724
eigenvalues EBANDS = -2593.58200735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81396517 eV
energy without entropy = -409.78883792 energy(sigma->0) = -409.80558942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.2077344E-01 (-0.1066476E-03)
number of electron 674.0000008 magnetization 25.8545086
augmentation part 200.0215538 magnetization 19.7794720
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.730677 electrons x Angstroem
Tr[quadrupol] -14397.835144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015619 eV
added-field ion interaction 84.903193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60949E+00 rms(broyden)= 0.60949E+00
rms(prec ) = 0.70408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
4.5094 2.3982 1.4008 1.4008 0.8273 0.6766 0.6766 0.6873 0.6873 0.5596
0.3819 0.3819 0.2004 0.2004 0.3017 0.1239 0.2741 0.2452 0.2321 0.1863
0.1932 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.53978338
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400045.04505614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78455116
PAW double counting = 61780.13020397 -60156.74779257
entropy T*S EENTRO = -0.02445656
eigenvalues EBANDS = -2599.05306727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83473861 eV
energy without entropy = -409.81028205 energy(sigma->0) = -409.82658642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) : 0.8344919E-01 (-0.1402691E-03)
number of electron 674.0000008 magnetization 25.7382198
augmentation part 200.0287198 magnetization 19.6084475
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.737616 electrons x Angstroem
Tr[quadrupol] -14397.754862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015917 eV
added-field ion interaction 87.910259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64202E+00 rms(broyden)= 0.64202E+00
rms(prec ) = 0.75498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
4.5080 2.3999 1.4012 1.4012 0.8881 0.6767 0.6767 0.6866 0.6866 0.5589
0.3820 0.3820 0.2261 0.2261 0.1239 0.3025 0.2741 0.2461 0.2320 0.1863
0.1938 0.1058 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.54655160
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400040.97356850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89343150
PAW double counting = 61777.68814753 -60154.28132008
entropy T*S EENTRO = -0.02364713
eigenvalues EBANDS = -2606.18197974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75128942 eV
energy without entropy = -409.72764229 energy(sigma->0) = -409.74340704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) : 0.2479182E+00 (-0.3137577E-03)
number of electron 674.0000008 magnetization 23.4657113
augmentation part 200.0207384 magnetization 17.3336972
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.748899 electrons x Angstroem
Tr[quadrupol] -14398.123011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016408 eV
added-field ion interaction 89.255052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57174E+00 rms(broyden)= 0.57173E+00
rms(prec ) = 0.64486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8568
4.8581 2.2566 1.9287 1.9287 1.3571 1.3571 0.6778 0.6778 0.7276 0.7276
0.5974 0.3915 0.3915 0.3933 0.3933 0.1239 0.3015 0.2541 0.2541 0.2311
0.1861 0.1973 0.1756 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.89085393
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400046.55989187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07767975
PAW double counting = 61783.82334643 -60160.44082970
entropy T*S EENTRO = -0.02601698
eigenvalues EBANDS = -2601.84960824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50337126 eV
energy without entropy = -409.47735428 energy(sigma->0) = -409.49469893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2917916E+00 (-0.5280123E-01)
number of electron 674.0000008 magnetization 21.9725727
augmentation part 199.9526271 magnetization 16.6592286
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.857639 electrons x Angstroem
Tr[quadrupol] -14402.476733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021518 eV
added-field ion interaction 102.214788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93781E+00 rms(broyden)= 0.93777E+00
rms(prec ) = 0.12565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
4.8659 2.2525 1.9779 1.9779 1.3580 1.3580 0.6778 0.6778 0.7303 0.7303
0.5952 0.3917 0.3917 0.3960 0.3960 0.1239 0.3018 0.2543 0.2543 0.2311
0.1861 0.1973 0.1755 0.1755 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.84547971
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400114.74430212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50247156
PAW double counting = 61850.49017256 -60227.54171003
entropy T*S EENTRO = -0.00690729
eigenvalues EBANDS = -2546.92146263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79516284 eV
energy without entropy = -409.78825554 energy(sigma->0) = -409.79286041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17286
total energy-change (2. order) :-0.7921580E+00 (-0.8401767E-02)
number of electron 674.0000008 magnetization 20.7012861
augmentation part 199.9237940 magnetization 15.6232424
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.798983 electrons x Angstroem
Tr[quadrupol] -14402.675451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018676 eV
added-field ion interaction 64.233893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11956E+01 rms(broyden)= 0.11956E+01
rms(prec ) = 0.16632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
5.2813 2.2308 1.9977 1.9977 1.3759 1.3759 0.6801 0.6801 0.7096 0.7096
0.6230 0.3879 0.3879 0.3661 0.3661 0.2901 0.2901 0.1239 0.2946 0.2572
0.2484 0.2309 0.1861 0.1973 0.1763 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.86742706
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400148.37918777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33345328
PAW double counting = 61872.94212546 -60250.24334572
entropy T*S EENTRO = -0.00110134
eigenvalues EBANDS = -2475.68778723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58732085 eV
energy without entropy = -410.58621951 energy(sigma->0) = -410.58695374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15457
total energy-change (2. order) : 0.8073974E+00 (-0.4268339E-02)
number of electron 674.0000008 magnetization 17.5575771
augmentation part 199.8877816 magnetization 12.8527055
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.696305 electrons x Angstroem
Tr[quadrupol] -14402.687619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014184 eV
added-field ion interaction 37.281543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12263E+01 rms(broyden)= 0.12263E+01
rms(prec ) = 0.17034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
6.6894 2.1864 1.7948 1.7948 1.3168 1.3168 0.7984 0.7984 0.6712 0.6712
0.7345 0.6732 0.6732 0.3877 0.3877 0.3923 0.3923 0.2980 0.1239 0.2525
0.2454 0.2313 0.1861 0.1974 0.1761 0.1761 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.91956885
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400169.11699983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33697145
PAW double counting = 61866.08329467 -60243.45704163
entropy T*S EENTRO = -0.00315233
eigenvalues EBANDS = -2428.12366004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77992344 eV
energy without entropy = -409.77677111 energy(sigma->0) = -409.77887266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17697
total energy-change (2. order) :-0.1760773E+01 (-0.4884663E-01)
number of electron 674.0000008 magnetization 14.1959602
augmentation part 199.8439546 magnetization 10.3981183
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.490226 electrons x Angstroem
Tr[quadrupol] -14404.668436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007031 eV
added-field ion interaction 16.009090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13767E+01 rms(broyden)= 0.13767E+01
rms(prec ) = 0.19239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
7.7303 2.1537 1.6258 1.6258 1.3009 1.3009 1.1982 1.1982 0.6709 0.6709
0.7368 0.6977 0.6977 0.3872 0.3872 0.4165 0.4165 0.3016 0.1239 0.2523
0.2523 0.1761 0.1761 0.2321 0.2152 0.1861 0.1972 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.65426895
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400210.37893009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42002333
PAW double counting = 61820.38364667 -60197.70350333
entropy T*S EENTRO = 0.00258705
eigenvalues EBANDS = -2366.49988481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54069682 eV
energy without entropy = -411.54328388 energy(sigma->0) = -411.54155917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) :-0.8794953E+00 (-0.5595697E-01)
number of electron 674.0000008 magnetization 11.1412742
augmentation part 199.8271726 magnetization 8.7874838
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.223820 electrons x Angstroem
Tr[quadrupol] -14406.638185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction 6.641395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.16410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
8.7056 2.1419 1.8135 1.8135 1.4581 1.4581 1.1245 1.1245 0.6717 0.6717
0.7178 0.7178 0.6961 0.3870 0.3870 0.4269 0.4269 0.1239 0.2886 0.2823
0.2448 0.2347 0.2214 0.2214 0.1861 0.1973 0.1764 0.1764 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29213938
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400235.63300883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37331846
PAW double counting = 61765.95358143 -60143.27408368
entropy T*S EENTRO = 0.01137109
eigenvalues EBANDS = -2331.72460538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42019211 eV
energy without entropy = -412.43156320 energy(sigma->0) = -412.42398248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17903
total energy-change (2. order) :-0.6467200E+00 (-0.2914481E-01)
number of electron 674.0000008 magnetization 7.2902379
augmentation part 199.8291497 magnetization 5.8648314
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.067730 electrons x Angstroem
Tr[quadrupol] -14408.381600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -1.807681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88012E+00 rms(broyden)= 0.88011E+00
rms(prec ) = 0.11636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
11.6085 2.1552 1.8895 1.8895 1.5239 1.5239 1.1024 1.1024 0.6767 0.6767
0.6929 0.6590 0.6590 0.5122 0.5122 0.3838 0.3838 0.3632 0.3632 0.2941
0.1239 0.2543 0.2398 0.2316 0.1762 0.1762 0.1973 0.1861 0.1831 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84439432
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400255.59779355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05520752
PAW double counting = 61719.27774089 -60096.66758101
entropy T*S EENTRO = 0.02041040
eigenvalues EBANDS = -2302.58038608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06691210 eV
energy without entropy = -413.08732250 energy(sigma->0) = -413.07371557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17692
total energy-change (2. order) :-0.1442657E+01 (-0.1975770E-01)
number of electron 674.0000008 magnetization 4.6468287
augmentation part 199.8202673 magnetization 3.9421372
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.361697 electrons x Angstroem
Tr[quadrupol] -14411.281167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003827 eV
added-field ion interaction -9.653437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78662E+00 rms(broyden)= 0.78662E+00
rms(prec ) = 0.10055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
13.9718 2.1250 1.8538 1.8538 1.4380 1.4380 1.1638 1.1638 0.7157 0.7157
0.7620 0.6542 0.6542 0.6180 0.6180 0.3861 0.3861 0.3837 0.3837 0.3036
0.1239 0.2611 0.2571 0.1762 0.1762 0.2344 0.2274 0.1861 0.1973 0.1748
0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.99494539
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400295.88981026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50330305
PAW double counting = 61680.85877764 -60058.37913944
entropy T*S EENTRO = 0.00655034
eigenvalues EBANDS = -2254.18529165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50956951 eV
energy without entropy = -414.51611985 energy(sigma->0) = -414.51175296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17165
total energy-change (2. order) :-0.1496685E+01 (-0.1117205E-01)
number of electron 674.0000008 magnetization 3.2928274
augmentation part 199.7600465 magnetization 3.2008148
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.492834 electrons x Angstroem
Tr[quadrupol] -14413.855483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007106 eV
added-field ion interaction -27.857739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99761E+00 rms(broyden)= 0.99760E+00
rms(prec ) = 0.13569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
14.8890 2.0413 1.9859 1.9859 1.3083 1.3083 1.3469 1.3469 0.7832 0.7832
0.7676 0.6611 0.6611 0.6527 0.6527 0.3863 0.3863 0.4190 0.3547 0.3547
0.1239 0.2976 0.1762 0.1762 0.2492 0.2492 0.2311 0.2311 0.1861 0.1974
0.1729 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.78736505
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400342.06017711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71158600
PAW double counting = 61705.58941315 -60083.38718707
entropy T*S EENTRO = 0.00177556
eigenvalues EBANDS = -2190.23012536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00625439 eV
energy without entropy = -416.00802994 energy(sigma->0) = -416.00684624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16910
total energy-change (2. order) :-0.4893714E+00 (-0.6649349E-02)
number of electron 674.0000008 magnetization 1.4534778
augmentation part 199.7669686 magnetization 1.7017457
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.458737 electrons x Angstroem
Tr[quadrupol] -14414.628317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006156 eV
added-field ion interaction -32.773873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11590E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.16194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
16.1430 2.1664 2.1664 2.0001 1.2768 1.2768 1.3751 1.3751 0.8145 0.8145
0.6632 0.6632 0.7329 0.6758 0.6758 0.3868 0.3868 0.3965 0.3965 0.3422
0.3422 0.1239 0.2894 0.1762 0.1762 0.2552 0.2469 0.2326 0.2248 0.1861
0.1973 0.1726 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.87218061
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400353.71861055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68563241
PAW double counting = 61747.91109823 -60126.12356804
entropy T*S EENTRO = -0.00352246
eigenvalues EBANDS = -2173.69993136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49562576 eV
energy without entropy = -416.49210330 energy(sigma->0) = -416.49445160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15793
total energy-change (2. order) :-0.3758995E+00 (-0.3897499E-02)
number of electron 674.0000008 magnetization -1.3384270
augmentation part 199.7979557 magnetization -0.5813355
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.501249 electrons x Angstroem
Tr[quadrupol] -14415.438502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007350 eV
added-field ion interaction -40.297718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12328E+01 rms(broyden)= 0.12328E+01
rms(prec ) = 0.17339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
19.0373 2.3349 2.3349 1.9607 1.2781 1.2781 1.3256 1.3256 0.9343 0.9343
0.6714 0.6714 0.7183 0.7183 0.6968 0.5225 0.5225 0.3852 0.3852 0.3624
0.3624 0.1239 0.2980 0.1762 0.1762 0.2546 0.2546 0.2330 0.2275 0.1972
0.1861 0.1764 0.1709 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.34714157
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400362.22219653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48168427
PAW double counting = 61762.44020778 -60140.97283247
entropy T*S EENTRO = -0.00814817
eigenvalues EBANDS = -2157.51847711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87152526 eV
energy without entropy = -416.86337709 energy(sigma->0) = -416.86880920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16121
total energy-change (2. order) :-0.3590881E+00 (-0.4484631E-02)
number of electron 674.0000008 magnetization -3.7435644
augmentation part 199.8538328 magnetization -2.1442938
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.618619 electrons x Angstroem
Tr[quadrupol] -14416.379817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011196 eV
added-field ion interaction -47.887895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12397E+01 rms(broyden)= 0.12397E+01
rms(prec ) = 0.17392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
22.2677 2.4411 2.4411 1.8889 1.2877 1.2877 1.2941 1.2941 1.1325 1.1325
0.7359 0.7359 0.6723 0.6723 0.7202 0.5602 0.5602 0.3858 0.3858 0.3793
0.3793 0.3172 0.1239 0.2856 0.1762 0.1762 0.2521 0.2407 0.2312 0.2312
0.1973 0.1861 0.1729 0.1537 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.75311902
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400367.53785608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04561653
PAW double counting = 61754.97008891 -60133.76621340
entropy T*S EENTRO = -0.00594621
eigenvalues EBANDS = -2144.27051754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23061338 eV
energy without entropy = -417.22466716 energy(sigma->0) = -417.22863130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16028
total energy-change (2. order) : 0.1033881E+00 (-0.4043816E-02)
number of electron 674.0000008 magnetization -4.4987146
augmentation part 199.9208116 magnetization -2.2728261
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.692202 electrons x Angstroem
Tr[quadrupol] -14416.848109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014017 eV
added-field ion interaction -39.127096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11240E+01 rms(broyden)= 0.11240E+01
rms(prec ) = 0.15639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
24.3367 2.4358 2.4358 1.8016 1.5703 1.5703 1.2882 1.2882 1.0953 1.0953
0.6719 0.6719 0.7020 0.7020 0.6892 0.6157 0.6157 0.4643 0.3860 0.3860
0.3678 0.3678 0.3180 0.1239 0.2768 0.1762 0.1762 0.2557 0.2345 0.2345
0.2305 0.1861 0.1974 0.1726 0.1561 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.51109665
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400351.88292360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67833929
PAW double counting = 61743.51730822 -60122.44744308
entropy T*S EENTRO = 0.00494629
eigenvalues EBANDS = -2168.08964442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12722525 eV
energy without entropy = -417.13217154 energy(sigma->0) = -417.12887402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15496
total energy-change (2. order) : 0.9051746E-01 (-0.2506799E-02)
number of electron 674.0000008 magnetization -4.4263710
augmentation part 199.9600934 magnetization -2.1488426
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.636324 electrons x Angstroem
Tr[quadrupol] -14415.976375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011846 eV
added-field ion interaction -30.272923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10198E+01 rms(broyden)= 0.10198E+01
rms(prec ) = 0.14126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
25.1632 2.2098 2.2098 1.8740 1.8740 1.7511 1.2861 1.2861 1.0868 1.0868
0.6889 0.6889 0.6445 0.6445 0.6967 0.6967 0.5585 0.5411 0.5411 0.3857
0.3857 0.3502 0.3502 0.1239 0.2962 0.1762 0.1762 0.2611 0.2574 0.2318
0.2306 0.2306 0.1861 0.1974 0.1726 0.1558 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.36744133
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400324.61788670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37955711
PAW double counting = 61745.94435549 -60124.90976006
entropy T*S EENTRO = 0.00776868
eigenvalues EBANDS = -2203.78927905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03670779 eV
energy without entropy = -417.04447647 energy(sigma->0) = -417.03929735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15680
total energy-change (2. order) : 0.2395504E+00 (-0.2546253E-02)
number of electron 674.0000008 magnetization -3.8336330
augmentation part 199.9762694 magnetization -1.8625927
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.606878 electrons x Angstroem
Tr[quadrupol] -14415.053913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010775 eV
added-field ion interaction -25.250652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86080E+00 rms(broyden)= 0.86080E+00
rms(prec ) = 0.11699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
25.1895 2.0986 2.0986 1.9194 1.9194 1.8519 1.2859 1.2859 1.1003 1.1003
0.7468 0.7468 0.6961 0.6961 0.6722 0.6722 0.5773 0.5773 0.5658 0.3856
0.3856 0.3553 0.3553 0.1239 0.2987 0.1762 0.1762 0.2807 0.2525 0.2525
0.2305 0.2297 0.2297 0.1861 0.1974 0.1726 0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.39078317
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400299.28174924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13080658
PAW double counting = 61741.94895569 -60120.88979408
entropy T*S EENTRO = 0.00818503
eigenvalues EBANDS = -2233.68543991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79715735 eV
energy without entropy = -416.80534237 energy(sigma->0) = -416.79988569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14536
total energy-change (2. order) : 0.8141555E-01 (-0.1333270E-02)
number of electron 674.0000008 magnetization -3.3119889
augmentation part 199.9808904 magnetization -1.6921334
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.626145 electrons x Angstroem
Tr[quadrupol] -14413.888920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011470 eV
added-field ion interaction -37.261402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75079E+00 rms(broyden)= 0.75078E+00
rms(prec ) = 0.99940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
25.0008 2.0594 2.0594 1.9401 1.8663 1.8663 1.2883 1.2883 1.1072 1.1072
0.8001 0.8001 0.7584 0.7584 0.6708 0.6708 0.5769 0.5769 0.5685 0.3856
0.3856 0.3491 0.3491 0.3286 0.3286 0.1239 0.2817 0.1762 0.1762 0.2565
0.2470 0.2324 0.2282 0.2282 0.1861 0.1974 0.1726 0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.37933813
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400284.53815220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92959379
PAW double counting = 61732.96321244 -60111.85705557
entropy T*S EENTRO = 0.00816914
eigenvalues EBANDS = -2236.18194293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71574179 eV
energy without entropy = -416.72391094 energy(sigma->0) = -416.71846484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11854
total energy-change (2. order) :-0.1059664E+00 (-0.4155299E-03)
number of electron 674.0000008 magnetization -2.2524754
augmentation part 199.9827080 magnetization -0.6967620
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.599487 electrons x Angstroem
Tr[quadrupol] -14413.648596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010514 eV
added-field ion interaction -41.040896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78837E+00 rms(broyden)= 0.78837E+00
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
24.3824 2.1205 2.1205 1.9924 1.9534 1.9534 1.2975 1.2975 1.1064 1.1064
1.1172 1.1172 0.7650 0.7650 0.6693 0.6693 0.6103 0.6103 0.4944 0.4944
0.4919 0.3858 0.3858 0.3537 0.3537 0.1239 0.3004 0.1762 0.1762 0.2752
0.2543 0.2399 0.2322 0.2275 0.2275 0.1861 0.1974 0.1726 0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.60079970
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400284.32175299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91590259
PAW double counting = 61728.07794434 -60106.95619579
entropy T*S EENTRO = 0.00774222
eigenvalues EBANDS = -2232.72724371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82170822 eV
energy without entropy = -416.82945044 energy(sigma->0) = -416.82428896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13907
total energy-change (2. order) :-0.1020338E-01 (-0.1247042E-02)
number of electron 674.0000008 magnetization -2.0947190
augmentation part 199.9893201 magnetization -0.7955952
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.510808 electrons x Angstroem
Tr[quadrupol] -14412.698335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007633 eV
added-field ion interaction -38.018084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80788E+00 rms(broyden)= 0.80788E+00
rms(prec ) = 0.11114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
24.5920 2.2132 2.2132 2.1668 2.1668 1.8727 1.2978 1.2978 1.0927 1.0927
1.1112 1.1112 0.7614 0.7614 0.6674 0.6674 0.6488 0.6488 0.5387 0.5387
0.5477 0.3857 0.3857 0.3613 0.3613 0.1239 0.3069 0.2981 0.1762 0.1762
0.2678 0.2568 0.2376 0.2334 0.2265 0.2265 0.1861 0.1974 0.1726 0.1557
0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62649194
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400268.25896260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93028244
PAW double counting = 61733.38808521 -60112.28316694
entropy T*S EENTRO = 0.00732524
eigenvalues EBANDS = -2251.82306230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83191160 eV
energy without entropy = -416.83923684 energy(sigma->0) = -416.83435334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12543
total energy-change (2. order) : 0.1623080E+00 (-0.5397418E-03)
number of electron 674.0000008 magnetization -2.1766934
augmentation part 200.0049252 magnetization -0.9957909
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.467331 electrons x Angstroem
Tr[quadrupol] -14412.231825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006389 eV
added-field ion interaction -26.416165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74905E+00 rms(broyden)= 0.74905E+00
rms(prec ) = 0.10277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
24.7821 2.3726 2.3726 2.3304 2.3304 1.8267 1.2970 1.2970 1.1143 1.1143
1.0847 1.0847 0.7951 0.7951 0.6671 0.6671 0.7268 0.7268 0.6026 0.5568
0.5568 0.3857 0.3857 0.3684 0.3684 0.3454 0.1239 0.3076 0.1762 0.1762
0.2756 0.2609 0.2543 0.1861 0.1974 0.2310 0.2310 0.2315 0.2226 0.1726
0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.22965515
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400249.07944943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91209189
PAW double counting = 61737.27345216 -60116.21156352
entropy T*S EENTRO = 0.00828111
eigenvalues EBANDS = -2282.38316639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66960361 eV
energy without entropy = -416.67788473 energy(sigma->0) = -416.67236399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12724
total energy-change (2. order) : 0.2409589E-01 (-0.5960756E-03)
number of electron 674.0000008 magnetization -2.0504270
augmentation part 200.0302359 magnetization -0.9321298
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.410304 electrons x Angstroem
Tr[quadrupol] -14411.416010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004925 eV
added-field ion interaction -19.520071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69360E+00 rms(broyden)= 0.69360E+00
rms(prec ) = 0.94852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
24.6514 2.5644 2.5644 2.3512 2.3512 1.8767 1.2967 1.2967 1.1227 1.1227
1.0562 1.0562 0.8147 0.8147 0.7491 0.7491 0.6677 0.6677 0.6217 0.5559
0.5559 0.3857 0.3857 0.3870 0.3870 0.3447 0.3447 0.1239 0.2950 0.1762
0.1762 0.2755 0.2530 0.2530 0.1861 0.1974 0.2334 0.2334 0.2257 0.2257
0.1726 0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12721393
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400227.35415250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74524138
PAW double counting = 61735.38922705 -60114.35376517
entropy T*S EENTRO = 0.00928375
eigenvalues EBANDS = -2310.78965156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64550772 eV
energy without entropy = -416.65479147 energy(sigma->0) = -416.64860231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) : 0.5130055E-01 (-0.5821575E-03)
number of electron 674.0000008 magnetization -1.6324356
augmentation part 200.0501708 magnetization -0.6271362
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.371225 electrons x Angstroem
Tr[quadrupol] -14410.652650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004032 eV
added-field ion interaction -15.445716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61687E+00 rms(broyden)= 0.61687E+00
rms(prec ) = 0.83683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
24.3046 2.7877 2.7877 2.3369 2.3369 1.9331 1.2966 1.2966 1.1251 1.1251
1.0184 1.0184 0.8517 0.8517 0.7668 0.7668 0.6686 0.6686 0.6011 0.5487
0.5487 0.5023 0.5023 0.3857 0.3857 0.3570 0.3570 0.1239 0.3027 0.3027
0.1762 0.1762 0.2710 0.2572 0.1861 0.1974 0.2479 0.2316 0.2290 0.2290
0.2196 0.1726 0.1557 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.20246253
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400207.54625836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59543963
PAW double counting = 61728.62492260 -60107.56362356
entropy T*S EENTRO = 0.00990561
eigenvalues EBANDS = -2334.49815104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59420718 eV
energy without entropy = -416.60411279 energy(sigma->0) = -416.59750905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) : 0.3068252E-01 (-0.7056423E-03)
number of electron 674.0000008 magnetization -0.0514921
augmentation part 200.0646532 magnetization 0.7809282
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.333460 electrons x Angstroem
Tr[quadrupol] -14409.610431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003253 eV
added-field ion interaction -12.879506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52260E+00 rms(broyden)= 0.52260E+00
rms(prec ) = 0.70020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
23.0018 2.6821 2.6821 2.1795 2.1795 1.3609 1.3609 0.9872 0.9872 1.0103
1.0103 0.7799 0.7799 0.7439 0.7439 0.6627 0.6627 0.5544 0.5544 0.4578
0.4578 0.0614 0.3636 0.3636 0.3310 0.3050 0.1534 0.1534 0.1710 0.1710
0.2735 0.2648 0.1866 0.1919 0.2049 0.2375 0.2375 0.2271 0.2338 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76945110
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400186.31028383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42843619
PAW double counting = 61723.65000800 -60102.54166131
entropy T*S EENTRO = 0.00907380
eigenvalues EBANDS = -2358.14964401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56352465 eV
energy without entropy = -416.57259846 energy(sigma->0) = -416.56654925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16908
total energy-change (2. order) : 0.5612174E-01 (-0.6309357E-02)
number of electron 674.0000008 magnetization -0.3068638
augmentation part 200.1272447 magnetization 0.0294345
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168099 electrons x Angstroem
Tr[quadrupol] -14406.250286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000827 eV
added-field ion interaction -5.991096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28882E+00 rms(broyden)= 0.28881E+00
rms(prec ) = 0.36914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
23.2651 2.8080 2.8080 2.3318 2.0899 1.4310 1.4310 0.9849 0.9849 0.9911
0.9911 0.8174 0.8174 0.7483 0.7483 0.6639 0.6639 0.5609 0.5609 0.4622
0.4622 0.0714 0.1914 0.1914 0.3594 0.3594 0.1527 0.1555 0.3081 0.2815
0.2815 0.2855 0.1726 0.1865 0.1972 0.2557 0.2190 0.2396 0.2396 0.2338
0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66028735
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400117.10002807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04212430
PAW double counting = 61739.06017809 -60118.09138555
entropy T*S EENTRO = 0.00299296
eigenvalues EBANDS = -2433.66266739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50740291 eV
energy without entropy = -416.51039587 energy(sigma->0) = -416.50840056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11588
total energy-change (2. order) :-0.3116935E+00 (-0.3115450E-03)
number of electron 674.0000008 magnetization -0.7357465
augmentation part 200.1359031 magnetization -0.3469972
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.153593 electrons x Angstroem
Tr[quadrupol] -14406.209270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction -6.848893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33648E+00 rms(broyden)= 0.33648E+00
rms(prec ) = 0.45012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
23.8505 3.2847 3.2847 2.5355 1.8984 1.4232 1.4232 1.2426 1.2426 0.9796
0.9796 0.8625 0.8625 0.7140 0.7140 0.7075 0.7075 0.5415 0.5415 0.4989
0.4989 0.4656 0.4656 0.0537 0.3716 0.3501 0.3501 0.3054 0.1462 0.1527
0.1586 0.1723 0.1866 0.1943 0.2760 0.2618 0.2579 0.2502 0.2176 0.2335
0.2288 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80262669
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400115.27748111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75336283
PAW double counting = 61742.19491729 -60121.31846386
entropy T*S EENTRO = 0.00302101
eigenvalues EBANDS = -2434.55817467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81909640 eV
energy without entropy = -416.82211741 energy(sigma->0) = -416.82010341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12649
total energy-change (2. order) :-0.8773792E-01 (-0.6566885E-03)
number of electron 674.0000008 magnetization -0.6700154
augmentation part 200.1620248 magnetization -0.2500916
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119616 electrons x Angstroem
Tr[quadrupol] -14405.337024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.333800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28597E+00 rms(broyden)= 0.28597E+00
rms(prec ) = 0.38133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
23.7927 3.5107 3.5107 2.4946 1.9436 1.4177 1.4177 1.4019 1.4019 0.9958
0.9958 0.8467 0.8467 0.7534 0.7534 0.6799 0.6799 0.5559 0.5559 0.5603
0.4869 0.4869 0.0545 0.4185 0.3815 0.3815 0.3498 0.3091 0.1492 0.1525
0.1608 0.2986 0.1718 0.2764 0.1865 0.1934 0.2584 0.2496 0.2496 0.2161
0.2283 0.2283 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31799110
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400094.46334154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55361813
PAW double counting = 61734.97669972 -60114.10854927
entropy T*S EENTRO = 0.00346402
eigenvalues EBANDS = -2456.76781188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90683432 eV
energy without entropy = -416.91029834 energy(sigma->0) = -416.90798900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.1118623E+00 (-0.2506751E-03)
number of electron 674.0000008 magnetization -0.5379892
augmentation part 200.1696335 magnetization -0.1632827
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074752 electrons x Angstroem
Tr[quadrupol] -14404.579223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.333276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26718E+00 rms(broyden)= 0.26718E+00
rms(prec ) = 0.36198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
23.6345 3.8135 3.8135 2.3422 2.0058 1.4209 1.4209 1.7030 1.7030 1.0034
1.0034 0.8401 0.8401 0.7533 0.7533 0.6133 0.6133 0.6839 0.6839 0.4810
0.4810 0.5111 0.4410 0.4410 0.4721 0.0572 0.3652 0.3246 0.3246 0.3013
0.1525 0.1525 0.1651 0.1705 0.1865 0.1932 0.2739 0.2589 0.2526 0.2526
0.2160 0.2340 0.2283 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31877035
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400079.41169856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40745529
PAW double counting = 61734.15881809 -60113.25632239
entropy T*S EENTRO = 0.00276420
eigenvalues EBANDS = -2473.81957900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01869660 eV
energy without entropy = -417.02146080 energy(sigma->0) = -417.01961800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.9492653E-01 (-0.4846898E-03)
number of electron 674.0000008 magnetization -0.3403630
augmentation part 200.1720953 magnetization -0.0523158
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.013132 electrons x Angstroem
Tr[quadrupol] -14403.385975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.585577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23402E+00 rms(broyden)= 0.23402E+00
rms(prec ) = 0.32210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
18.8150 2.8718 2.8718 1.4169 1.4169 2.0831 1.6937 1.6937 1.7937 0.8278
0.8278 0.8988 0.8988 0.6186 0.6186 0.6790 0.6289 0.6289 0.5664 0.4189
0.4189 0.0636 0.4321 0.3837 0.3837 0.3529 0.1522 0.1522 0.1572 0.2991
0.1733 0.1883 0.2874 0.2068 0.2624 0.2624 0.2228 0.2228 0.2303 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06662752
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400056.82574901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27368990
PAW double counting = 61732.58144927 -60111.58064371
entropy T*S EENTRO = 0.00226297
eigenvalues EBANDS = -2499.21235548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11362312 eV
energy without entropy = -417.11588609 energy(sigma->0) = -417.11437745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.3921807E-01 (-0.4084658E-03)
number of electron 674.0000008 magnetization -0.2893885
augmentation part 200.1785274 magnetization -0.0909973
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.021137 electrons x Angstroem
Tr[quadrupol] -14402.465816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.942537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18928E+00 rms(broyden)= 0.18928E+00
rms(prec ) = 0.25774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
18.5384 4.2049 2.6655 1.9375 1.9375 1.8090 1.8090 1.2294 1.2294 0.8590
0.8590 0.8920 0.8920 0.7002 0.7002 0.6077 0.6077 0.5515 0.5515 0.4410
0.4410 0.4333 0.4333 0.0805 0.3787 0.3471 0.1793 0.1793 0.1549 0.1549
0.1747 0.3093 0.3016 0.1977 0.2839 0.2209 0.2209 0.2422 0.2422 0.2394
0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59473341
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400038.96262273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19230906
PAW double counting = 61729.51727545 -60108.43598330
entropy T*S EENTRO = 0.00173083
eigenvalues EBANDS = -2518.64137933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15284120 eV
energy without entropy = -417.15457203 energy(sigma->0) = -417.15341814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) :-0.1086224E+00 (-0.6466059E-03)
number of electron 674.0000008 magnetization -0.1702113
augmentation part 200.1835967 magnetization -0.0193815
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.039285 electrons x Angstroem
Tr[quadrupol] -14401.576012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.400112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12216E+00 rms(broyden)= 0.12216E+00
rms(prec ) = 0.16062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
18.5886 5.4845 2.5888 1.9943 1.9943 1.8038 1.8038 1.2318 1.2318 0.8938
0.8938 0.8883 0.8883 0.8134 0.8134 0.6054 0.6054 0.5556 0.5350 0.5350
0.4060 0.4060 0.4351 0.0824 0.3740 0.3465 0.3465 0.3305 0.1936 0.1936
0.1549 0.1549 0.1748 0.2927 0.1966 0.2187 0.2187 0.2463 0.2463 0.2730
0.2524 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05227661
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400022.12034517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04470386
PAW double counting = 61728.30809895 -60107.14012718
entropy T*S EENTRO = 0.00201692
eigenvalues EBANDS = -2535.98918297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26146358 eV
energy without entropy = -417.26348050 energy(sigma->0) = -417.26213589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12778
total energy-change (2. order) :-0.1686773E+00 (-0.5754443E-03)
number of electron 674.0000008 magnetization -0.1069549
augmentation part 200.1872914 magnetization -0.0130042
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.058305 electrons x Angstroem
Tr[quadrupol] -14400.793861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.251948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69454E-01 rms(broyden)= 0.69451E-01
rms(prec ) = 0.86130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
18.5250 6.1248 2.5597 2.0820 2.0820 1.7992 1.7992 1.2388 1.2388 1.1957
0.8977 0.8977 0.8697 0.8697 0.6147 0.6147 0.5983 0.5983 0.6208 0.6208
0.4976 0.4976 0.4084 0.4084 0.0641 0.4139 0.3742 0.3471 0.3047 0.1549
0.1549 0.1691 0.1844 0.1844 0.1970 0.2890 0.2726 0.2726 0.2529 0.2529
0.2256 0.2256 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90405807
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400006.94748659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84537799
PAW double counting = 61731.23208762 -60110.01449445
entropy T*S EENTRO = 0.00160207
eigenvalues EBANDS = -2552.03238103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43014092 eV
energy without entropy = -417.43174299 energy(sigma->0) = -417.43067494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11939
total energy-change (2. order) :-0.1234670E+00 (-0.3806336E-03)
number of electron 674.0000008 magnetization -0.0320396
augmentation part 200.1899058 magnetization 0.0366522
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.066246 electrons x Angstroem
Tr[quadrupol] -14400.488065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 3.151629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55923E-01 rms(broyden)= 0.55923E-01
rms(prec ) = 0.71555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
18.3809 6.9432 2.5008 2.5008 1.7964 1.7964 1.8376 1.2816 1.2816 1.2986
0.9821 0.9821 0.8510 0.8510 0.7470 0.7470 0.6305 0.6305 0.5666 0.5666
0.5809 0.4295 0.4295 0.4890 0.0479 0.4213 0.3747 0.3509 0.3377 0.3041
0.2886 0.1538 0.1560 0.1697 0.1738 0.1962 0.1962 0.2741 0.2688 0.2453
0.2453 0.2223 0.2223 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80371060
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400000.20170379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70448515
PAW double counting = 61733.50295746 -60112.28613054
entropy T*S EENTRO = 0.00143512
eigenvalues EBANDS = -2559.65945737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55360797 eV
energy without entropy = -417.55504309 energy(sigma->0) = -417.55408634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.6175040E-01 (-0.3795574E-03)
number of electron 674.0000008 magnetization 0.0024162
augmentation part 200.1845083 magnetization 0.0568715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.054051 electrons x Angstroem
Tr[quadrupol] -14400.540512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.732703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54504E-01 rms(broyden)= 0.54504E-01
rms(prec ) = 0.72118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
11.8079 7.7579 2.2710 2.2710 1.8956 1.8956 1.2853 1.2853 1.0413 1.0413
0.7702 0.7702 0.8502 0.8502 0.7183 0.5902 0.5902 0.4779 0.4779 0.3874
0.3874 0.0492 0.4327 0.3991 0.3712 0.3712 0.1538 0.1564 0.3030 0.2920
0.1717 0.2649 0.2649 0.1959 0.1959 0.2147 0.2147 0.2492 0.2391 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38482701
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -400000.95460130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64843276
PAW double counting = 61736.90182256 -60115.68681964
entropy T*S EENTRO = 0.00143060
eigenvalues EBANDS = -2558.49154577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61535837 eV
energy without entropy = -417.61678897 energy(sigma->0) = -417.61583524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.3933430E-01 (-0.1868791E-03)
number of electron 674.0000008 magnetization 0.1213911
augmentation part 200.1826656 magnetization 0.1526871
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.051353 electrons x Angstroem
Tr[quadrupol] -14400.400540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 2.596305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47144E-01 rms(broyden)= 0.47143E-01
rms(prec ) = 0.64430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
11.3494 9.4550 2.3924 2.3924 1.9263 1.9263 1.2261 1.2261 1.0959 1.0959
0.7713 0.7713 0.8445 0.8445 0.6041 0.6041 0.6730 0.5464 0.5464 0.3858
0.3858 0.0503 0.4545 0.4265 0.3842 0.3842 0.3361 0.2891 0.2891 0.2918
0.1538 0.1563 0.1717 0.1873 0.2663 0.2014 0.2157 0.2157 0.2443 0.2332
0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24843744
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.20821153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60943650
PAW double counting = 61737.45087608 -60116.23048302
entropy T*S EENTRO = 0.00121890
eigenvalues EBANDS = -2561.10706245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65469267 eV
energy without entropy = -417.65591157 energy(sigma->0) = -417.65509897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.4965932E-01 (-0.2613593E-03)
number of electron 674.0000008 magnetization 0.0090961
augmentation part 200.1828230 magnetization 0.0124402
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.034584 electrons x Angstroem
Tr[quadrupol] -14400.269312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.058045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12554E-01 rms(broyden)= 0.12546E-01
rms(prec ) = 0.13850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
11.4119 11.4119 2.4623 2.4623 1.9771 1.9771 1.2366 1.2366 1.2326 1.0049
1.0049 0.7697 0.7697 0.8274 0.8274 0.6897 0.6202 0.6202 0.4902 0.4902
0.3935 0.3935 0.0472 0.4291 0.4182 0.3875 0.3415 0.3185 0.1538 0.1555
0.1709 0.1837 0.2919 0.1974 0.2757 0.2657 0.2657 0.2187 0.2187 0.2362
0.2362 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71021928
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399995.61129184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54725006
PAW double counting = 61733.80232614 -60112.53964189
entropy T*S EENTRO = 0.00106966
eigenvalues EBANDS = -2563.19537881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70435200 eV
energy without entropy = -417.70542166 energy(sigma->0) = -417.70470855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.6571761E-01 (-0.2074694E-03)
number of electron 674.0000008 magnetization -0.0759345
augmentation part 200.1836838 magnetization -0.0597588
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.022408 electrons x Angstroem
Tr[quadrupol] -14400.243219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.400359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96968E-02 rms(broyden)= 0.96959E-02
rms(prec ) = 0.11781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
12.2437 12.2437 2.6593 2.4965 1.9339 1.9339 1.2474 1.2474 1.6206 1.0579
1.0579 0.7566 0.7566 0.7887 0.7887 0.6942 0.6164 0.6164 0.5245 0.5245
0.4197 0.4197 0.0496 0.4480 0.3909 0.3909 0.3856 0.3402 0.1538 0.1553
0.3074 0.1711 0.1813 0.2939 0.1973 0.2792 0.2681 0.2617 0.2179 0.2179
0.2366 0.2366 0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05255428
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399994.48532883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47777274
PAW double counting = 61731.87726900 -60110.59567039
entropy T*S EENTRO = 0.00115561
eigenvalues EBANDS = -2563.67891743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77006961 eV
energy without entropy = -417.77122522 energy(sigma->0) = -417.77045481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.5166881E-01 (-0.1017181E-03)
number of electron 674.0000008 magnetization -0.0943190
augmentation part 200.1841730 magnetization -0.0651225
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.012290 electrons x Angstroem
Tr[quadrupol] -14400.269907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.804737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98314E-02 rms(broyden)= 0.98311E-02
rms(prec ) = 0.12103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
12.6039 12.6039 3.1658 2.2528 1.9163 1.9163 1.7303 1.2563 1.2563 1.0828
1.0828 0.7508 0.7508 0.8152 0.8152 0.7511 0.6162 0.6162 0.6776 0.4174
0.4174 0.4830 0.4830 0.0491 0.4284 0.4284 0.3896 0.3489 0.3197 0.1538
0.1557 0.1703 0.1798 0.2937 0.2813 0.2813 0.1979 0.2674 0.2609 0.2178
0.2178 0.2370 0.2370 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45694267
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399994.48248063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42588730
PAW double counting = 61731.06762400 -60109.77354506
entropy T*S EENTRO = 0.00119001
eigenvalues EBANDS = -2563.09845210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82173841 eV
energy without entropy = -417.82292842 energy(sigma->0) = -417.82213508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.2317090E-01 (-0.3208641E-04)
number of electron 674.0000008 magnetization -0.0654962
augmentation part 200.1854312 magnetization -0.0337609
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.005321 electrons x Angstroem
Tr[quadrupol] -14400.312582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.364283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86165E-02 rms(broyden)= 0.86164E-02
rms(prec ) = 0.10782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
10.3965 4.4187 2.7564 2.7564 1.9398 1.9398 1.6942 0.7318 0.7318 0.9260
0.9260 0.7470 0.7470 0.8112 0.8112 0.6962 0.6962 0.7020 0.4616 0.4616
0.0483 0.4728 0.4728 0.4279 0.3839 0.1552 0.1530 0.1699 0.3410 0.1888
0.3123 0.2190 0.2296 0.2332 0.2332 0.2952 0.2743 0.2702 0.2702 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01649207
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399994.91356183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40094633
PAW double counting = 61730.46868612 -60109.16927508
entropy T*S EENTRO = 0.00119204
eigenvalues EBANDS = -2562.23048438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84490932 eV
energy without entropy = -417.84610136 energy(sigma->0) = -417.84530666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9247
total energy-change (2. order) :-0.8174677E-02 (-0.1106874E-04)
number of electron 674.0000008 magnetization -0.0324553
augmentation part 200.1864132 magnetization -0.0079070
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.001538 electrons x Angstroem
Tr[quadrupol] -14400.353404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.105324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91209E-02 rms(broyden)= 0.91208E-02
rms(prec ) = 0.12509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
10.3698 4.6889 2.7780 2.7780 1.9533 1.9533 1.8488 0.9458 0.9458 0.6885
0.6885 0.7383 0.7383 0.8064 0.8064 0.7398 0.7398 0.7069 0.0535 0.5243
0.5243 0.4282 0.4282 0.4467 0.3680 0.3680 0.1545 0.1545 0.1698 0.1843
0.3360 0.3119 0.2185 0.2297 0.2332 0.2332 0.2958 0.2678 0.2736 0.2711
0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54688542
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399995.46208987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39128513
PAW double counting = 61729.99836365 -60108.69611834
entropy T*S EENTRO = 0.00116906
eigenvalues EBANDS = -2561.21367445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85308399 eV
energy without entropy = -417.85425306 energy(sigma->0) = -417.85347368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8102
total energy-change (2. order) :-0.2805039E-02 (-0.4296049E-05)
number of electron 674.0000008 magnetization -0.0128383
augmentation part 200.1864770 magnetization 0.0031511
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.003811 electrons x Angstroem
Tr[quadrupol] -14400.361116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.260868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91248E-02 rms(broyden)= 0.91247E-02
rms(prec ) = 0.12614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
10.3468 4.8260 2.8812 2.8812 1.9540 1.9540 1.7915 0.7018 0.7018 0.9553
0.9553 1.0079 0.8141 0.8141 0.7218 0.7218 0.7190 0.7190 0.6960 0.0503
0.5216 0.4258 0.4258 0.4433 0.3798 0.3798 0.1530 0.1556 0.1703 0.1896
0.3251 0.3251 0.2232 0.2232 0.2335 0.2335 0.3048 0.2948 0.2770 0.2610
0.2610 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39134089
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399995.52016923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38860285
PAW double counting = 61729.62456739 -60108.31647102
entropy T*S EENTRO = 0.00120152
eigenvalues EBANDS = -2561.00605683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85588903 eV
energy without entropy = -417.85709055 energy(sigma->0) = -417.85628954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7899
total energy-change (2. order) :-0.1813262E-02 (-0.4512416E-05)
number of electron 674.0000008 magnetization 0.0105820
augmentation part 200.1862604 magnetization 0.0217839
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009221 electrons x Angstroem
Tr[quadrupol] -14400.419110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.603762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74782E-02 rms(broyden)= 0.74781E-02
rms(prec ) = 0.10272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
10.2344 5.0348 2.9411 2.9411 1.9086 1.9086 1.8520 0.7965 0.7965 1.3772
0.9532 0.9532 0.7431 0.7431 0.8560 0.8560 0.7229 0.7229 0.7100 0.0456
0.4442 0.4442 0.5551 0.4654 0.4337 0.4337 0.1530 0.1554 0.1702 0.3581
0.3424 0.1896 0.2140 0.2140 0.2335 0.2335 0.2337 0.3013 0.2951 0.2764
0.2764 0.2651 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04844480
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399996.46042559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38705338
PAW double counting = 61729.65954578 -60108.35233233
entropy T*S EENTRO = 0.00117566
eigenvalues EBANDS = -2559.72225941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85770229 eV
energy without entropy = -417.85887796 energy(sigma->0) = -417.85809418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6974
total energy-change (2. order) :-0.3230583E-03 (-0.1959369E-05)
number of electron 674.0000008 magnetization 0.0116059
augmentation part 200.1865051 magnetization 0.0169444
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.013528 electrons x Angstroem
Tr[quadrupol] -14400.449027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.845433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91099E-02 rms(broyden)= 0.91098E-02
rms(prec ) = 0.12890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
10.2771 5.2734 2.9955 2.9955 1.9101 1.9101 1.7416 1.7416 0.8166 0.8166
0.9673 0.9673 0.7848 0.7848 0.8797 0.8797 0.7897 0.7897 0.7113 0.6390
0.0435 0.4391 0.4391 0.4633 0.4633 0.4378 0.3873 0.3873 0.1530 0.1556
0.1704 0.3349 0.1907 0.3078 0.2048 0.2148 0.2331 0.2331 0.2362 0.2954
0.2769 0.2769 0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80677185
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399996.87410362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38636445
PAW double counting = 61729.52763712 -60108.21975883
entropy T*S EENTRO = 0.00118035
eigenvalues EBANDS = -2559.06721209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85802535 eV
energy without entropy = -417.85920570 energy(sigma->0) = -417.85841880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) :-0.9892032E-03 (-0.1730871E-05)
number of electron 674.0000008 magnetization 0.0017582
augmentation part 200.1860716 magnetization 0.0056591
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem
Tr[quadrupol] -14400.491385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.021433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75161E-02 rms(broyden)= 0.75161E-02
rms(prec ) = 0.10643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
4.5851 4.5851 3.1806 2.0479 2.0479 1.5705 1.5705 1.5221 1.0412 1.0412
1.0413 0.7991 0.7991 0.8571 0.8571 0.8145 0.6394 0.6394 0.5475 0.5475
0.0546 0.4881 0.4350 0.1540 0.1563 0.1809 0.3691 0.3691 0.1960 0.2144
0.2194 0.3183 0.3183 0.3142 0.2349 0.2491 0.2933 0.2651 0.2730 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63076771
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399997.47504298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38618868
PAW double counting = 61729.90523595 -60108.59956400
entropy T*S EENTRO = 0.00118165
eigenvalues EBANDS = -2558.28887697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85901456 eV
energy without entropy = -417.86019621 energy(sigma->0) = -417.85940844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8029
total energy-change (2. order) : 0.1860170E-03 (-0.3901725E-05)
number of electron 674.0000008 magnetization 0.0068501
augmentation part 200.1847741 magnetization 0.0132627
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022678 electrons x Angstroem
Tr[quadrupol] -14400.599789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.281881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18769E-02 rms(broyden)= 0.18756E-02
rms(prec ) = 0.20962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
4.9828 4.9828 3.2059 1.9483 1.9483 1.6252 1.6252 1.5186 1.0510 1.0510
0.9956 0.8319 0.8319 0.9115 0.9115 0.8187 0.6627 0.6627 0.5221 0.5221
0.5245 0.0554 0.3879 0.3879 0.3839 0.1532 0.1562 0.3368 0.3368 0.1806
0.3174 0.1953 0.2168 0.2168 0.2348 0.2959 0.2485 0.2787 0.2742 0.2666
0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37031384
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399999.38187950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39086136
PAW double counting = 61730.54772934 -60109.24883050
entropy T*S EENTRO = 0.00120007
eigenvalues EBANDS = -2556.11931856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85882854 eV
energy without entropy = -417.86002861 energy(sigma->0) = -417.85922856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) :-0.5747483E-03 (-0.5818494E-06)
number of electron 674.0000008 magnetization 0.0105048
augmentation part 200.1848089 magnetization 0.0150638
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.023166 electrons x Angstroem
Tr[quadrupol] -14400.596946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.240350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15873E-02 rms(broyden)= 0.15870E-02
rms(prec ) = 0.19797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
5.1754 5.1754 3.2083 1.9282 1.9282 1.6438 1.6438 1.5623 1.1286 1.1286
0.9762 0.8968 0.8968 0.8405 0.8405 0.8001 0.6705 0.6705 0.5140 0.5140
0.5245 0.4251 0.4251 0.0565 0.4492 0.3616 0.3616 0.1557 0.1557 0.1773
0.1952 0.3177 0.2136 0.2230 0.2346 0.3048 0.2495 0.2897 0.2644 0.2644
0.2819 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41184408
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399999.21768297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39025333
PAW double counting = 61730.51400627 -60109.21380423
entropy T*S EENTRO = 0.00120730
eigenvalues EBANDS = -2556.32632248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85940329 eV
energy without entropy = -417.86061058 energy(sigma->0) = -417.85980572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5713
total energy-change (2. order) :-0.4158124E-03 (-0.2697293E-06)
number of electron 674.0000008 magnetization 0.0179366
augmentation part 200.1850166 magnetization 0.0208696
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.023777 electrons x Angstroem
Tr[quadrupol] -14400.599122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.202114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12170E-02 rms(broyden)= 0.12167E-02
rms(prec ) = 0.15351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
6.7701 4.6218 3.2066 2.0046 2.0046 1.7530 1.7530 1.6139 1.1446 1.1446
0.9843 0.8931 0.8931 0.8987 0.8987 0.7609 0.5510 0.5510 0.6816 0.6816
0.0588 0.5496 0.5496 0.5111 0.5111 0.3836 0.1556 0.1545 0.3562 0.1766
0.1910 0.3242 0.3183 0.3018 0.2142 0.2233 0.2322 0.2445 0.2445 0.2643
0.2819 0.2758 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45007952
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399999.11040560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38961038
PAW double counting = 61730.40006051 -60109.09926216
entropy T*S EENTRO = 0.00121250
eigenvalues EBANDS = -2556.47220966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85981910 eV
energy without entropy = -417.86103160 energy(sigma->0) = -417.86022327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.9325765E-03 (-0.8917856E-06)
number of electron 674.0000008 magnetization 0.0197479
augmentation part 200.1852238 magnetization 0.0195380
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.025130 electrons x Angstroem
Tr[quadrupol] -14400.610321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.120585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76908E-03 rms(broyden)= 0.76848E-03
rms(prec ) = 0.80516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
6.7994 5.2300 3.1450 2.0923 2.0923 1.9170 1.9170 1.6176 1.1663 1.1663
0.9192 0.9192 0.9906 0.8948 0.8948 0.8345 0.5653 0.5653 0.6604 0.6604
0.6404 0.6069 0.0535 0.5280 0.4729 0.4729 0.3792 0.3560 0.1556 0.1546
0.1768 0.3259 0.1899 0.3156 0.2139 0.2139 0.2330 0.2443 0.2443 0.2969
0.2818 0.2629 0.2757 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53160656
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.98937102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38812494
PAW double counting = 61730.36478300 -60109.06372747
entropy T*S EENTRO = 0.00121884
eigenvalues EBANDS = -2556.67448193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86075168 eV
energy without entropy = -417.86197052 energy(sigma->0) = -417.86115796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5573
total energy-change (2. order) :-0.6403418E-03 (-0.5572326E-06)
number of electron 674.0000008 magnetization 0.0178933
augmentation part 200.1853996 magnetization 0.0162411
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025892 electrons x Angstroem
Tr[quadrupol] -14400.619086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.000052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82040E-03 rms(broyden)= 0.81986E-03
rms(prec ) = 0.96804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
6.6302 4.7956 2.7383 2.3288 2.3288 1.5984 1.4717 1.3505 1.3505 0.9422
0.9422 1.0035 1.0035 0.7648 0.6710 0.6710 0.6674 0.6674 0.0536 0.5444
0.5007 0.4507 0.4507 0.4151 0.1541 0.3877 0.3605 0.1794 0.2118 0.2118
0.3203 0.2245 0.2392 0.2392 0.2966 0.2966 0.2576 0.2634 0.2791 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65213798
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.85995633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38707366
PAW double counting = 61730.30955648 -60109.00849900
entropy T*S EENTRO = 0.00122248
eigenvalues EBANDS = -2556.92402270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86139202 eV
energy without entropy = -417.86261450 energy(sigma->0) = -417.86179951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.3602440E-03 (-0.3058422E-06)
number of electron 674.0000008 magnetization 0.0136103
augmentation part 200.1854049 magnetization 0.0118815
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.026516 electrons x Angstroem
Tr[quadrupol] -14400.628819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.865929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64915E-03 rms(broyden)= 0.64850E-03
rms(prec ) = 0.69029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
7.4425 4.8925 2.8228 2.3507 2.3507 2.1113 1.5383 1.3791 1.3791 1.1589
0.9490 0.9490 1.0101 0.7981 0.7362 0.6321 0.6321 0.6297 0.0562 0.5703
0.5062 0.4374 0.4374 0.4193 0.4150 0.1542 0.1792 0.3604 0.2070 0.2070
0.3370 0.2248 0.2392 0.2392 0.3203 0.2566 0.2633 0.2953 0.2953 0.2781
0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78626037
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.80408037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38647613
PAW double counting = 61730.29569588 -60108.99429669
entropy T*S EENTRO = 0.00122904
eigenvalues EBANDS = -2557.11413203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86175226 eV
energy without entropy = -417.86298131 energy(sigma->0) = -417.86216194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5577
total energy-change (2. order) :-0.6770060E-03 (-0.6801983E-06)
number of electron 674.0000008 magnetization 0.0083866
augmentation part 200.1855071 magnetization 0.0067251
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027310 electrons x Angstroem
Tr[quadrupol] -14400.633838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.728873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62061E-03 rms(broyden)= 0.61994E-03
rms(prec ) = 0.72798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
7.4501 4.8906 3.1475 2.8695 2.1484 2.1484 1.4227 1.4227 1.3568 1.3568
0.9165 0.9165 1.0015 0.7799 0.7799 0.6836 0.6836 0.6297 0.6297 0.0556
0.5512 0.4944 0.4398 0.4398 0.4151 0.1541 0.3734 0.3604 0.1785 0.2005
0.2005 0.3214 0.2283 0.2334 0.2429 0.2429 0.2967 0.2967 0.2868 0.2791
0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92331508
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.62035545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38527478
PAW double counting = 61730.27146499 -60108.96986638
entropy T*S EENTRO = 0.00121726
eigenvalues EBANDS = -2557.43457495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86242927 eV
energy without entropy = -417.86364653 energy(sigma->0) = -417.86283502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3566
total energy-change (2. order) :-0.2576338E-03 (-0.1765140E-06)
number of electron 674.0000008 magnetization 0.0058840
augmentation part 200.1854994 magnetization 0.0052364
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.027809 electrons x Angstroem
Tr[quadrupol] -14400.639102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.659222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64844E-03 rms(broyden)= 0.64781E-03
rms(prec ) = 0.86898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
7.6836 4.8419 3.6619 2.8641 2.1180 2.1180 1.5931 1.5931 1.3136 1.3136
0.9236 0.9236 0.9971 0.7958 0.7958 0.7058 0.7058 0.6679 0.6679 0.0518
0.5479 0.5266 0.4443 0.4443 0.4424 0.1545 0.3819 0.1791 0.1975 0.1975
0.3635 0.3565 0.2264 0.2326 0.2436 0.2436 0.3150 0.2590 0.2643 0.2953
0.2953 0.2794 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99296553
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.59501580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38477498
PAW double counting = 61730.27993711 -60108.97839225
entropy T*S EENTRO = 0.00121659
eigenvalues EBANDS = -2557.52926846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86268690 eV
energy without entropy = -417.86390349 energy(sigma->0) = -417.86309243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3670
total energy-change (2. order) :-0.2337126E-03 (-0.1351039E-06)
number of electron 674.0000008 magnetization 0.0029296
augmentation part 200.1854898 magnetization 0.0025492
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.028273 electrons x Angstroem
Tr[quadrupol] -14400.645370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.585865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43638E-03 rms(broyden)= 0.43545E-03
rms(prec ) = 0.57454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
7.7840 4.7009 4.7009 2.8520 2.1563 2.1563 1.6184 1.6184 1.2879 1.2879
0.9479 0.9479 1.0004 1.0004 0.8006 0.7806 0.6894 0.6894 0.6555 0.0531
0.5594 0.5594 0.4562 0.4562 0.4871 0.4245 0.3830 0.1544 0.3630 0.1770
0.1827 0.1985 0.3303 0.3056 0.2288 0.2288 0.2429 0.2429 0.2528 0.2630
0.2941 0.2798 0.2798 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06632091
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.58831514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38443104
PAW double counting = 61730.26584152 -60108.96407287
entropy T*S EENTRO = 0.00121599
eigenvalues EBANDS = -2557.60943746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86292061 eV
energy without entropy = -417.86413660 energy(sigma->0) = -417.86332594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3895
total energy-change (2. order) :-0.2280163E-03 (-0.1567527E-06)
number of electron 674.0000008 magnetization 0.0006405
augmentation part 200.1854791 magnetization 0.0006938
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.028638 electrons x Angstroem
Tr[quadrupol] -14400.646256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.593436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21929E-03 rms(broyden)= 0.21741E-03
rms(prec ) = 0.23848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
7.9669 5.2770 2.5174 2.5174 1.8972 1.8972 1.9248 1.5476 1.1959 1.1959
1.1097 0.9560 0.9560 0.8668 0.7562 0.6842 0.6842 0.0506 0.6393 0.5600
0.5197 0.5197 0.4348 0.1743 0.1847 0.3880 0.3732 0.3732 0.3523 0.2040
0.2269 0.2269 0.3085 0.2410 0.2471 0.2596 0.2774 0.2774 0.2914 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05875010
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.57160765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38409987
PAW double counting = 61730.27571220 -60108.97409946
entropy T*S EENTRO = 0.00121830
eigenvalues EBANDS = -2557.61831740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86314863 eV
energy without entropy = -417.86436693 energy(sigma->0) = -417.86355473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1400225E-03 (-0.1217153E-06)
number of electron 674.0000008 magnetization 0.0008314
augmentation part 200.1854514 magnetization 0.0011974
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.028927 electrons x Angstroem
Tr[quadrupol] -14400.645744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.599420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19248E-03 rms(broyden)= 0.19038E-03
rms(prec ) = 0.20668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
8.2663 5.8580 2.6844 2.6844 1.9193 1.9193 2.0660 1.5409 1.2472 1.2472
1.1108 0.9370 0.8736 0.8736 0.8496 0.7017 0.7017 0.0505 0.6378 0.5601
0.5369 0.4831 0.4831 0.4138 0.1720 0.1845 0.3833 0.3761 0.3444 0.3444
0.2011 0.3078 0.2249 0.2249 0.2346 0.2471 0.2593 0.2773 0.2773 0.2912
0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05276552
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.54838512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38394114
PAW double counting = 61730.29622251 -60108.99474322
entropy T*S EENTRO = 0.00121605
eigenvalues EBANDS = -2557.63540094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86328865 eV
energy without entropy = -417.86450470 energy(sigma->0) = -417.86369400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.7749773E-04 (-0.6992034E-07)
number of electron 674.0000008 magnetization 0.0004246
augmentation part 200.1854363 magnetization 0.0005560
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.029063 electrons x Angstroem
Tr[quadrupol] -14400.644755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.602238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15236E-03 rms(broyden)= 0.14969E-03
rms(prec ) = 0.18051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
8.8446 6.6231 2.7390 2.7390 1.8489 1.8489 1.9910 1.5032 1.5032 1.4246
1.2906 1.0818 0.9712 0.9712 0.8032 0.6974 0.6974 0.0504 0.6422 0.5197
0.5197 0.5898 0.5528 0.4146 0.4005 0.3719 0.3719 0.1724 0.1839 0.1956
0.3446 0.2138 0.2296 0.2296 0.2468 0.3115 0.2594 0.2769 0.2769 0.2893
0.2910 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04994746
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.52308571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38382917
PAW double counting = 61730.28924142 -60108.98767869
entropy T*S EENTRO = 0.00121678
eigenvalues EBANDS = -2557.65793199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86336615 eV
energy without entropy = -417.86458294 energy(sigma->0) = -417.86377175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.4928764E-04 (-0.8328054E-07)
number of electron 674.0000008 magnetization 0.0003450
augmentation part 200.1854122 magnetization 0.0004749
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.029110 electrons x Angstroem
Tr[quadrupol] -14400.642502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.603211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83942E-04 rms(broyden)= 0.79010E-04
rms(prec ) = 0.89909E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
9.5309 6.6892 2.7642 2.7642 1.9872 1.8160 1.8160 1.7445 1.7445 1.3826
1.2909 1.1468 0.9613 0.9613 0.8296 0.7117 0.7117 0.0538 0.6451 0.6451
0.5910 0.5502 0.5066 0.5066 0.3989 0.3989 0.3793 0.3793 0.1723 0.1869
0.1869 0.3273 0.2134 0.2294 0.2294 0.3114 0.2460 0.2595 0.2930 0.2910
0.2775 0.2775 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04897391
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.49356051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38382775
PAW double counting = 61730.30189921 -60109.00046971
entropy T*S EENTRO = 0.00121630
eigenvalues EBANDS = -2557.68639778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86341544 eV
energy without entropy = -417.86463173 energy(sigma->0) = -417.86382087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2757
total energy-change (2. order) :-0.2643177E-04 (-0.3507459E-07)
number of electron 674.0000008 magnetization 0.0003188
augmentation part 200.1854085 magnetization 0.0003926
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.029135 electrons x Angstroem
Tr[quadrupol] -14400.641233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.603731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64899E-04 rms(broyden)= 0.58389E-04
rms(prec ) = 0.69553E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1228
10.1273 6.6959 2.9777 2.4929 2.1365 2.1365 1.8007 1.8007 1.6232 1.3136
1.3136 1.2284 1.0289 0.9315 0.9315 0.7206 0.7206 0.7393 0.0548 0.6723
0.5189 0.5189 0.5779 0.5495 0.4943 0.1723 0.1860 0.1860 0.3963 0.3963
0.3784 0.3692 0.2144 0.2144 0.2326 0.3246 0.2459 0.3108 0.2601 0.2729
0.2778 0.2778 0.2923 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04845347
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.47974328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38384365
PAW double counting = 61730.29230781 -60108.99088468
entropy T*S EENTRO = 0.00121682
eigenvalues EBANDS = -2557.69973106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86344187 eV
energy without entropy = -417.86465869 energy(sigma->0) = -417.86384748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2639
total energy-change (2. order) :-0.1490370E-04 (-0.2729614E-07)
number of electron 674.0000008 magnetization 0.0002055
augmentation part 200.1854069 magnetization 0.0002368
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.029123 electrons x Angstroem
Tr[quadrupol] -14400.640170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.603481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66938E-04 rms(broyden)= 0.60649E-04
rms(prec ) = 0.83325E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
10.2688 6.4490 3.1598 2.6142 2.0830 1.7616 1.7193 1.1955 1.1205 1.1205
1.1375 0.9739 0.9739 0.9759 0.9759 0.0582 0.6759 0.6759 0.6096 0.5567
0.5567 0.5699 0.5314 0.3970 0.3970 0.3626 0.1786 0.1841 0.2000 0.2159
0.2159 0.2455 0.3256 0.3166 0.3048 0.2618 0.2723 0.2814 0.2910 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04870421
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.47017309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38385917
PAW double counting = 61730.28262220 -60108.98122675
entropy T*S EENTRO = 0.00121682
eigenvalues EBANDS = -2557.70955474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86345677 eV
energy without entropy = -417.86467360 energy(sigma->0) = -417.86386238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6906957E-05 (-0.1477981E-07)
number of electron 674.0000008 magnetization 0.0002055
augmentation part 200.1854069 magnetization 0.0002368
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.029100 electrons x Angstroem
Tr[quadrupol] -14400.635020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.689840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96234524
Ewald energy TEWEN = 350107.63046210
-Hartree energ DENC = -399998.46480021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38386657
PAW double counting = 61730.27702646 -60108.97566111
entropy T*S EENTRO = 0.00121739
eigenvalues EBANDS = -2557.62855343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86346368 eV
energy without entropy = -417.86468107 energy(sigma->0) = -417.86386948
--------------------------------------------------------------------------------------------------------
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 -73.8909 2 -73.8864 3 -73.8941 4 -73.8803 5 -73.8950
6 -73.8689 7 -73.8874 8 -73.8941 9 -73.8664 10 -73.8843
11 -73.8819 12 -73.8831 13 -73.8704 14 -73.8766 15 -73.8870
16 -73.8772 17 -74.3995 18 -74.3979 19 -74.4062 20 -74.3925
21 -74.3949 22 -74.3965 23 -74.3969 24 -74.3772 25 -74.4039
26 -74.4094 27 -74.3911 28 -74.3771 29 -74.4140 30 -74.4019
31 -74.3717 32 -74.4085 33 -74.3965 34 -74.3720 35 -74.4133
36 -74.3887 37 -74.3779 38 -74.3882 39 -74.3881 40 -74.3820
41 -74.3937 42 -74.4037 43 -74.4044 44 -74.3893 45 -74.3895
46 -74.3940 47 -74.3926 48 -74.3798 49 -73.9858 50 -73.8486
51 -74.1040 52 -73.8610 53 -73.8785 54 -73.8928 55 -73.8744
56 -73.9009 57 -73.8546 58 -73.8688 59 -73.8849 60 -73.8939
61 -73.9033 62 -73.8819 63 -73.9106 64 -73.8985 65 -40.9227
66 -40.7452 67 -39.9815 68 -40.4620 69 -77.5088 70 -77.0119
71 -76.3498 72 -76.3679 73 -94.6438
E-fermi : -0.2274 XC(G=0): -5.1535 alpha+bet : -5.3848
Fermi energy: -0.2274479297
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1439 1.00000
2 -22.0291 1.00000
3 -21.3910 1.00000
4 -20.7276 1.00000
5 -10.3598 1.00000
6 -9.8265 1.00000
7 -9.6438 1.00000
8 -9.2941 1.00000
9 -8.4734 1.00000
10 -7.9950 1.00000
11 -7.9906 1.00000
12 -7.9867 1.00000
13 -7.9850 1.00000
14 -7.9802 1.00000
15 -7.9779 1.00000
16 -7.3738 1.00000
17 -7.3084 1.00000
18 -7.2115 1.00000
19 -7.0593 1.00000
20 -7.0547 1.00000
21 -7.0528 1.00000
22 -6.9262 1.00000
23 -6.9140 1.00000
24 -6.9119 1.00000
25 -6.9107 1.00000
26 -6.9031 1.00000
27 -6.8992 1.00000
28 -6.8972 1.00000
29 -6.8945 1.00000
30 -6.8937 1.00000
31 -6.5537 1.00000
32 -6.4527 1.00000
33 -6.4490 1.00000
34 -6.4431 1.00000
35 -6.4271 1.00000
36 -6.3602 1.00000
37 -6.1670 1.00000
38 -6.1564 1.00000
39 -6.1532 1.00000
40 -6.1517 1.00000
41 -6.1489 1.00000
42 -6.1460 1.00000
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50 -6.1311 1.00000
51 -6.1300 1.00000
52 -6.0574 1.00000
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54 -6.0512 1.00000
55 -5.9946 1.00000
56 -5.9926 1.00000
57 -5.9829 1.00000
58 -5.9784 1.00000
59 -5.9772 1.00000
60 -5.9730 1.00000
61 -5.8397 1.00000
62 -5.8010 1.00000
63 -5.7943 1.00000
64 -5.7920 1.00000
65 -5.7862 1.00000
66 -5.7845 1.00000
67 -5.6871 1.00000
68 -5.6661 1.00000
69 -5.6618 1.00000
70 -5.6597 1.00000
71 -5.6568 1.00000
72 -5.6558 1.00000
73 -5.5893 1.00000
74 -5.3198 1.00000
75 -5.3142 1.00000
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78 -5.3092 1.00000
79 -5.3064 1.00000
80 -5.2372 1.00000
81 -5.2245 1.00000
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83 -5.1765 1.00000
84 -5.1543 1.00000
85 -5.1526 1.00000
86 -5.1509 1.00000
87 -5.1468 1.00000
88 -5.1229 1.00000
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90 -5.1170 1.00000
91 -5.1128 1.00000
92 -5.1112 1.00000
93 -5.1047 1.00000
94 -5.1006 1.00000
95 -4.8284 1.00000
96 -4.7304 1.00000
97 -4.7093 1.00000
98 -4.7065 1.00000
99 -4.7003 1.00000
100 -4.6954 1.00000
101 -4.6766 1.00000
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104 -4.6512 1.00000
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106 -4.6453 1.00000
107 -4.6402 1.00000
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111 -4.6286 1.00000
112 -4.6211 1.00000
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128 -4.1998 1.00000
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187 -3.2184 1.00000
188 -3.2125 1.00000
189 -3.2094 1.00000
190 -3.2069 1.00000
191 -3.2036 1.00000
192 -3.1968 1.00000
193 -3.1939 1.00000
194 -3.1852 1.00000
195 -3.0996 1.00000
196 -3.0964 1.00000
197 -3.0925 1.00000
198 -3.0884 1.00000
199 -3.0854 1.00000
200 -3.0801 1.00000
201 -3.0644 1.00000
202 -3.0482 1.00000
203 -3.0370 1.00000
204 -3.0318 1.00000
205 -3.0165 1.00000
206 -3.0088 1.00000
207 -2.9957 1.00000
208 -2.9696 1.00000
209 -2.9345 1.00000
210 -2.9330 1.00000
211 -2.9212 1.00000
212 -2.9116 1.00000
213 -2.9060 1.00000
214 -2.8957 1.00000
215 -2.8937 1.00000
216 -2.8847 1.00000
217 -2.7945 1.00000
218 -2.5253 1.00000
219 -2.5214 1.00000
220 -2.5199 1.00000
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222 -2.5105 1.00000
223 -2.5077 1.00000
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227 -2.4528 1.00000
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230 -2.4053 1.00000
231 -2.4027 1.00000
232 -2.3978 1.00000
233 -2.3731 1.00000
234 -2.3378 1.00000
235 -2.3176 1.00000
236 -2.3107 1.00000
237 -2.2572 1.00000
238 -2.2550 1.00000
239 -2.2518 1.00000
240 -2.2456 1.00000
241 -2.2437 1.00000
242 -2.2320 1.00000
243 -2.1682 1.00000
244 -2.1657 1.00000
245 -2.1622 1.00000
246 -2.1585 1.00000
247 -2.1254 1.00000
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250 -1.8780 1.00000
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252 -1.8570 1.00000
253 -1.8553 1.00000
254 -1.8525 1.00000
255 -1.8087 1.00000
256 -1.8025 1.00000
257 -1.8016 1.00000
258 -1.7855 1.00000
259 -1.7803 1.00000
260 -1.7772 1.00000
261 -1.7738 1.00000
262 -1.7686 1.00000
263 -1.7441 1.00000
264 -1.7432 1.00000
265 -1.7398 1.00000
266 -1.7383 1.00000
267 -1.7344 1.00000
268 -1.7267 1.00000
269 -1.5849 1.00000
270 -1.5780 1.00000
271 -1.5759 1.00000
272 -1.5604 1.00000
273 -1.5529 1.00000
274 -1.5486 1.00000
275 -1.5185 1.00000
276 -1.5138 1.00000
277 -1.4995 1.00000
278 -1.4937 1.00000
279 -1.4838 1.00000
280 -1.4657 1.00000
281 -1.4507 1.00000
282 -1.4431 1.00000
283 -1.4405 1.00000
284 -1.4363 1.00000
285 -1.4211 1.00000
286 -1.4149 1.00000
287 -1.4050 1.00000
288 -1.3039 1.00000
289 -1.2974 1.00000
290 -1.2888 1.00000
291 -1.2825 1.00000
292 -1.2805 1.00000
293 -1.2765 1.00000
294 -1.2650 1.00000
295 -1.1822 1.00000
296 -1.1767 1.00000
297 -1.1691 1.00000
298 -0.9966 1.00000
299 -0.9926 1.00000
300 -0.9577 1.00000
301 -0.7891 1.00000
302 -0.7802 1.00000
303 -0.7667 1.00000
304 -0.7602 1.00000
305 -0.7562 1.00000
306 -0.7534 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.63980
E6 (eV) : -19.8931
E8 (eV) : -17.7467
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385797.89621385027.11979************ -268.94732 185.17202 156.35971
Hartree395975.49167395355.79270************ -133.73319 140.35412 174.16909
E(xc) -2990.35639 -2990.90480 -3010.21819 -0.53601 0.16146 -0.17717
Local ************************799859.96782 377.65204 -320.85715 -335.52636
n-local 307.48411 307.68300 242.49684 -0.46717 -0.31655 -0.43145
augment 3336.14085 3336.26993 3451.53396 1.01742 -0.52613 0.13195
Kinetic 9848.34161 9853.04959 10179.45631 25.13904 -4.51779 5.93386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61593 -39.55098 -26.57609 0.00602 -0.01488 -0.03603
-------------------------------------------------------------------------------------
Total -67.14605 -67.03912 -0.23456 0.13083 -0.54489 0.42360
in kB -34.78548 -34.73008 -0.12152 0.06778 -0.28228 0.21945
external pressure = -23.21 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.113E+01 0.652E+00 0.286E+04 0.113E+01 -.630E+00 -.286E+04 -.123E-03 -.212E-01 -.103E+01 -.406E-03 0.225E-03 0.146E-02
-.157E+00 -.142E+01 0.287E+04 0.160E+00 0.142E+01 -.286E+04 -.118E-02 -.278E-02 -.104E+01 -.569E-04 0.268E-03 0.157E-02
-.424E+00 -.148E+00 0.287E+04 0.420E+00 0.160E+00 -.287E+04 0.507E-02 -.121E-01 -.106E+01 0.192E-03 0.217E-03 0.137E-02
-.577E+00 -.160E+01 0.287E+04 0.562E+00 0.160E+01 -.287E+04 0.141E-01 -.203E-02 -.111E+01 0.619E-03 0.142E-03 0.122E-02
-.109E+01 0.461E+00 0.286E+04 0.108E+01 -.482E+00 -.286E+04 0.730E-02 0.198E-01 -.106E+01 -.612E-05 -.301E-03 0.134E-02
-.238E+01 -.121E+01 0.286E+04 0.230E+01 0.117E+01 -.286E+04 0.775E-01 0.400E-01 -.109E+01 0.257E-03 0.112E-03 0.115E-02
-.147E+01 0.243E+00 0.287E+04 0.147E+01 -.263E+00 -.287E+04 0.407E-02 0.164E-01 -.110E+01 -.997E-04 0.875E-04 0.129E-02
-.142E+00 -.988E+00 0.286E+04 0.127E+00 0.999E+00 -.286E+04 0.128E-01 -.117E-01 -.107E+01 0.375E-03 -.247E-03 0.148E-02
-.167E-01 0.314E+00 0.287E+04 0.591E-03 -.276E+00 -.287E+04 0.168E-01 -.326E-01 -.109E+01 0.519E-04 0.264E-03 0.874E-03
0.629E+00 0.186E+01 0.286E+04 -.623E+00 -.180E+01 -.286E+04 -.641E-02 -.532E-01 -.107E+01 -.221E-03 -.125E-03 0.107E-02
0.528E+00 0.412E-01 0.287E+04 -.519E+00 -.357E-01 -.286E+04 -.718E-02 -.578E-02 -.109E+01 -.615E-03 0.343E-03 0.126E-02
0.823E+00 0.816E+00 0.287E+04 -.849E+00 -.781E+00 -.287E+04 0.285E-01 -.333E-01 -.110E+01 0.434E-03 -.142E-03 0.986E-03
0.627E+00 -.244E+00 0.287E+04 -.588E+00 0.200E+00 -.286E+04 -.334E-01 0.428E-01 -.109E+01 -.321E-03 0.178E-03 0.110E-02
0.103E+01 0.562E+00 0.287E+04 -.102E+01 -.586E+00 -.287E+04 -.849E-03 0.237E-01 -.106E+01 0.431E-05 -.202E-03 0.120E-02
0.177E+01 -.211E+00 0.286E+04 -.173E+01 0.189E+00 -.286E+04 -.413E-01 0.187E-01 -.106E+01 -.312E-03 -.185E-03 0.146E-02
0.146E+01 0.994E+00 0.286E+04 -.146E+01 -.989E+00 -.286E+04 0.723E-02 -.433E-02 -.100E+01 0.100E-03 -.639E-03 0.130E-02
0.522E+00 -.104E+01 0.105E+04 -.523E+00 0.102E+01 -.105E+04 0.756E-03 0.122E-01 -.333E+00 -.975E-03 0.329E-04 0.419E-02
-.188E+01 -.646E-01 0.106E+04 0.190E+01 0.711E-01 -.106E+04 -.214E-01 -.180E-02 -.336E+00 -.206E-03 0.230E-03 0.432E-02
-.225E+01 -.214E+01 0.105E+04 0.226E+01 0.215E+01 -.105E+04 -.709E-02 -.545E-02 -.346E+00 0.598E-05 0.323E-03 0.438E-02
0.384E+01 0.266E+00 0.105E+04 -.383E+01 -.279E+00 -.105E+04 0.727E-02 0.286E-02 -.311E+00 -.248E-03 -.634E-03 0.419E-02
0.654E-01 0.187E+01 0.105E+04 -.815E-01 -.186E+01 -.105E+04 0.103E-01 -.106E-01 -.325E+00 -.744E-03 0.120E-04 0.402E-02
0.388E+01 0.381E+01 0.104E+04 -.385E+01 -.378E+01 -.104E+04 -.416E-01 -.179E-01 -.375E+00 -.259E-04 -.562E-03 0.408E-02
0.295E+00 -.885E+00 0.106E+04 -.270E+00 0.925E+00 -.106E+04 -.189E-01 -.374E-01 -.315E+00 0.698E-03 0.368E-04 0.406E-02
0.176E+00 0.958E+00 0.105E+04 -.602E-01 -.900E+00 -.104E+04 -.928E-01 -.451E-01 -.418E+00 0.480E-03 -.263E-04 0.404E-02
-.362E+01 -.593E+00 0.107E+04 0.361E+01 0.604E+00 -.107E+04 0.903E-02 -.243E-02 -.314E+00 0.260E-03 0.283E-03 0.415E-02
-.737E+00 -.461E+01 0.107E+04 0.739E+00 0.457E+01 -.107E+04 0.371E-02 0.408E-01 -.366E+00 0.919E-03 0.720E-04 0.403E-02
0.183E+01 -.669E+00 0.106E+04 -.185E+01 0.652E+00 -.106E+04 0.655E-02 0.119E-01 -.259E+00 0.191E-03 -.579E-03 0.403E-02
0.228E+01 -.263E+01 0.106E+04 -.230E+01 0.258E+01 -.106E+04 0.245E-01 0.338E-01 -.315E+00 0.477E-04 -.197E-03 0.384E-02
-.329E+01 0.245E+01 0.106E+04 0.326E+01 -.244E+01 -.106E+04 0.313E-01 -.191E-01 -.401E+00 0.526E-04 0.432E-03 0.387E-02
-.155E+00 0.123E+01 0.106E+04 0.138E+00 -.122E+01 -.106E+04 0.249E-01 -.726E-02 -.346E+00 -.619E-03 0.314E-03 0.369E-02
-.448E+00 0.426E+01 0.106E+04 0.378E+00 -.425E+01 -.106E+04 0.553E-01 0.125E-02 -.321E+00 -.508E-03 -.519E-04 0.383E-02
-.278E+00 -.181E+01 0.106E+04 0.289E+00 0.183E+01 -.106E+04 -.967E-02 -.165E-01 -.317E+00 0.663E-03 0.308E-03 0.378E-02
0.537E+01 0.145E+02 -.758E+03 -.553E+01 -.144E+02 0.758E+03 0.145E+00 -.824E-01 0.907E-01 -.330E-03 -.299E-03 0.355E-02
0.121E+02 -.105E+02 -.763E+03 -.121E+02 0.105E+02 0.763E+03 0.960E-02 0.926E-01 0.233E+00 -.631E-04 -.685E-03 0.395E-02
0.154E+02 0.951E+01 -.799E+03 -.151E+02 -.934E+01 0.799E+03 -.290E+00 -.157E+00 -.460E-01 0.108E-03 -.312E-03 0.363E-02
0.555E+01 -.517E+01 -.778E+03 -.554E+01 0.516E+01 0.778E+03 -.403E-02 0.124E-01 0.397E+00 -.724E-03 -.136E-03 0.398E-02
-.135E+01 0.147E+02 -.774E+03 0.139E+01 -.147E+02 0.774E+03 -.340E-01 -.123E-01 0.440E+00 -.950E-03 0.193E-04 0.352E-02
-.125E+01 -.158E+01 -.785E+03 0.127E+01 0.158E+01 0.785E+03 -.204E-01 0.593E-03 0.435E+00 -.885E-03 -.177E-03 0.377E-02
0.388E+01 0.106E+02 -.782E+03 -.390E+01 -.106E+02 0.782E+03 0.128E-01 0.276E-01 0.394E+00 -.100E-03 -.294E-03 0.346E-02
0.564E+01 -.581E+01 -.774E+03 -.559E+01 0.582E+01 0.773E+03 -.406E-01 -.897E-02 0.496E+00 -.782E-03 -.263E-03 0.388E-02
-.119E+02 -.807E+01 -.769E+03 0.119E+02 0.804E+01 0.768E+03 0.109E-02 0.281E-01 0.392E+00 0.114E-03 0.506E-03 0.401E-02
-.137E+02 0.106E+02 -.746E+03 0.137E+02 -.107E+02 0.745E+03 -.402E-02 0.927E-01 0.451E+00 0.311E-04 0.628E-03 0.375E-02
-.596E+01 -.131E+02 -.733E+03 0.596E+01 0.132E+02 0.733E+03 -.650E-02 -.322E-01 0.348E+00 0.675E-03 0.271E-04 0.393E-02
-.465E+01 0.435E+01 -.776E+03 0.469E+01 -.441E+01 0.775E+03 -.479E-01 0.690E-01 0.489E+00 0.184E-03 0.616E-03 0.383E-02
-.593E+01 -.996E+01 -.774E+03 0.592E+01 0.998E+01 0.774E+03 0.111E-01 -.134E-01 0.450E+00 0.828E-03 -.526E-04 0.383E-02
0.114E+01 0.108E+01 -.784E+03 -.117E+01 -.104E+01 0.784E+03 0.189E-01 -.389E-01 0.441E+00 0.894E-03 0.985E-04 0.364E-02
0.146E+01 -.147E+02 -.759E+03 -.153E+01 0.147E+02 0.759E+03 0.600E-01 -.538E-01 0.546E+00 0.841E-03 -.127E-03 0.392E-02
-.354E+01 0.485E+01 -.783E+03 0.355E+01 -.485E+01 0.783E+03 -.820E-02 0.598E-02 0.368E+00 0.158E-03 0.461E-03 0.366E-02
-.261E+02 0.271E+02 -.239E+04 0.263E+02 -.273E+02 0.239E+04 -.226E+00 0.229E+00 0.198E+01 0.210E-03 0.333E-03 0.132E-02
0.113E+02 0.751E+02 -.258E+04 -.112E+02 -.755E+02 0.257E+04 -.843E-01 0.360E+00 0.994E+00 -.479E-03 -.215E-03 0.111E-02
0.631E+02 0.373E+02 -.247E+04 -.635E+02 -.376E+02 0.247E+04 0.444E+00 0.340E+00 0.230E+01 -.187E-03 -.192E-03 0.109E-02
-.288E+02 0.588E+02 -.259E+04 0.288E+02 -.589E+02 0.259E+04 -.240E-01 0.877E-01 0.625E+00 -.129E-03 0.387E-03 0.150E-02
0.114E+02 -.845E+02 -.251E+04 -.113E+02 0.851E+02 0.250E+04 -.125E+00 -.498E+00 0.851E+00 0.475E-03 -.170E-03 0.158E-02
0.513E+01 -.214E+02 -.262E+04 -.516E+01 0.214E+02 0.262E+04 0.201E-01 -.161E-01 0.891E+00 0.102E-03 -.182E-03 0.170E-02
0.445E+02 -.471E+02 -.258E+04 -.446E+02 0.474E+02 0.258E+04 0.151E+00 -.261E+00 0.727E+00 -.554E-03 -.367E-03 0.153E-02
0.280E+01 0.997E+01 -.263E+04 -.280E+01 -.100E+02 0.263E+04 0.278E-02 0.399E-01 0.944E+00 -.837E-03 -.406E-03 0.137E-02
0.274E+02 0.371E+02 -.262E+04 -.275E+02 -.374E+02 0.262E+04 0.116E+00 0.273E+00 0.110E+01 0.235E-03 -.150E-03 0.103E-02
0.294E+02 0.921E+01 -.261E+04 -.297E+02 -.922E+01 0.261E+04 0.293E+00 0.113E-01 0.106E+01 -.250E-03 0.276E-03 0.120E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.453E-02 0.127E-01 0.933E+00 0.373E-03 0.464E-03 0.141E-02
-.585E+02 0.121E+02 -.256E+04 0.587E+02 -.121E+02 0.256E+04 -.196E+00 0.980E-02 0.705E+00 0.217E-03 0.784E-03 0.129E-02
-.632E+01 -.209E+01 -.263E+04 0.633E+01 0.207E+01 0.263E+04 -.171E-01 0.158E-01 0.956E+00 -.768E-04 -.425E-03 0.906E-03
-.433E+02 -.638E+02 -.255E+04 0.433E+02 0.638E+02 0.255E+04 -.101E+00 -.298E-01 0.377E+00 0.588E-03 0.155E-03 0.114E-02
-.143E+01 -.340E+02 -.262E+04 0.148E+01 0.340E+02 0.262E+04 -.522E-01 -.126E-01 0.929E+00 0.814E-03 -.254E-03 0.134E-02
-.142E+02 -.240E+02 -.262E+04 0.142E+02 0.240E+02 0.262E+04 0.190E-01 0.330E-02 0.954E+00 -.502E-03 -.428E-04 0.108E-02
-.572E+02 0.800E+02 -.281E+03 0.621E+02 -.864E+02 0.279E+03 -.485E+01 0.641E+01 0.145E+01 0.586E-05 0.367E-04 -.759E-04
-.486E+02 -.742E+02 -.269E+03 0.524E+02 0.806E+02 0.266E+03 -.381E+01 -.637E+01 0.274E+01 0.210E-04 0.122E-04 -.828E-04
-.434E+02 0.636E+01 -.311E+03 0.510E+02 -.685E+01 0.312E+03 -.763E+01 0.446E+00 -.100E+01 0.177E-05 0.654E-05 -.768E-04
0.389E+02 -.867E+02 -.316E+03 -.412E+02 0.945E+02 0.317E+03 0.225E+01 -.781E+01 -.488E+00 0.110E-04 -.230E-04 -.877E-04
0.927E+00 0.331E+02 -.173E+04 -.371E+02 -.331E+02 0.175E+04 0.361E+02 -.362E-02 -.180E+02 0.905E-04 0.112E-03 -.498E-03
0.147E+03 0.478E+02 -.187E+04 -.172E+03 -.827E+02 0.187E+04 0.257E+02 0.349E+02 -.215E+01 0.380E-04 0.269E-05 -.492E-03
-.311E+03 0.331E+02 -.145E+04 0.360E+03 -.343E+02 0.144E+04 -.488E+02 0.131E+01 0.799E+01 -.162E-03 0.909E-04 -.114E-02
0.148E+03 -.245E+03 -.145E+04 -.173E+03 0.286E+03 0.146E+04 0.253E+02 -.419E+02 -.631E+01 0.104E-03 -.135E-03 -.118E-02
0.899E+02 0.200E+03 -.150E+04 -.938E+02 -.207E+03 0.150E+04 0.381E+01 0.749E+01 -.179E+01 0.483E-05 0.913E-04 -.111E-02
-----------------------------------------------------------------------------------------------
-.282E+02 0.517E+01 0.177E+02 -.455E-12 -.142E-12 -.250E-11 0.282E+02 -.517E+01 -.179E+02 0.997E-04 0.191E-03 0.161E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05621 6.38914 29.04951 -0.000467 0.000861 -0.051658
9.67140 8.78780 29.04700 0.001125 -0.002797 -0.046902
8.28662 6.38958 29.04829 0.000437 0.000110 -0.059513
6.89949 8.79015 29.04334 -0.000186 -0.000339 -0.061797
12.44331 3.98761 0.00461 -0.001378 -0.001542 -0.045552
11.05735 1.58880 29.04891 -0.005675 -0.002082 -0.060166
9.67217 3.98721 29.04629 -0.000480 -0.002729 -0.061729
2.74286 1.58912 0.00647 -0.002232 -0.001062 -0.046927
15.21330 8.79043 29.04335 0.000724 0.005736 -0.056734
13.82725 6.38845 29.05111 -0.000474 0.004539 -0.048796
12.44258 8.78842 29.04595 0.000585 0.000169 -0.057737
5.51282 6.38933 29.04715 0.002843 0.001639 -0.053798
8.28629 1.58613 29.04777 0.005840 -0.001206 -0.061082
6.89937 3.98667 29.04693 0.003830 -0.000242 -0.047830
5.51282 1.58644 0.00298 0.004042 -0.002950 -0.049304
4.12624 3.98682 0.00445 0.001211 -0.000171 -0.057676
12.44329 7.18584 2.28536 -0.000574 -0.005130 0.048616
11.05982 4.78717 2.28640 0.004900 0.004890 0.040007
9.67306 7.18679 2.28786 0.001071 0.001168 0.051405
13.83299 4.78518 2.29922 0.015521 -0.009855 0.079890
11.05706 9.58678 2.28644 -0.006456 0.000346 0.047292
4.13052 2.39055 2.30483 -0.008540 0.015340 0.066480
8.28911 9.58943 2.28399 0.006603 0.002479 0.042832
12.45431 2.39168 2.29894 0.022870 0.013229 0.062751
8.28713 4.78590 2.27826 0.005789 0.009489 0.034505
6.90118 7.18911 2.27787 0.006613 0.002825 0.039836
5.51363 4.78614 2.28584 -0.017614 -0.005309 0.064678
15.21463 7.18537 2.27977 0.002360 -0.017046 0.051586
9.67504 2.38705 2.28501 0.007507 -0.005885 0.041576
13.82928 9.58956 2.28396 0.007224 0.006543 0.038289
6.89608 2.38794 2.28566 -0.015504 0.006649 0.046129
16.60349 9.59303 2.27911 0.001614 0.005611 0.037715
5.50517 3.18872 4.55953 -0.014794 -0.003739 -0.018861
4.13048 5.58376 4.55579 0.000831 0.007388 -0.004641
2.75927 3.19292 4.59149 0.007253 0.009806 0.013307
12.44268 5.58361 4.54946 0.000703 0.003321 0.008769
6.90237 0.78629 4.54359 0.003995 0.007354 0.000917
11.06147 7.98465 4.54445 0.003944 0.008150 0.000915
4.12809 0.78046 4.55170 0.000296 0.006638 0.007603
13.83399 7.98973 4.53492 0.001689 0.003811 0.005601
9.67493 5.57953 4.54355 0.002807 0.005307 -0.006639
8.29140 3.17742 4.52870 -0.002485 0.009909 0.007055
6.90693 5.59216 4.52615 -0.003278 0.000695 0.009391
11.06678 3.18016 4.54312 -0.005743 0.008286 0.007626
8.28610 7.98944 4.53851 0.000952 0.003977 0.001789
1.36093 0.79017 4.54468 -0.004366 0.002685 0.000997
5.51371 7.99690 4.52433 -0.002520 -0.001278 0.006928
9.67641 0.78665 4.54606 -0.001050 0.004534 0.000692
6.90764 3.98109 6.77976 0.013624 0.000222 -0.057678
5.51650 1.56259 6.84402 0.000747 0.018298 -0.008019
4.10753 3.98925 6.91068 0.015949 -0.006412 -0.005666
8.29007 1.57562 6.85192 -0.004849 0.022923 -0.004753
5.52626 6.41150 6.80885 -0.000310 -0.008777 0.010463
15.21753 8.78812 6.84347 -0.002006 0.008229 -0.015265
13.81650 6.40363 6.83455 0.000360 0.001797 -0.001529
12.44510 8.78244 6.84602 0.000802 0.008558 -0.012305
2.73718 1.56517 6.85877 -0.003742 0.004816 -0.008106
12.42358 3.98406 6.85697 -0.001702 0.004302 -0.012942
11.05875 1.57962 6.85129 -0.011299 0.007680 -0.013231
9.68108 3.98019 6.84111 -0.033883 0.013928 0.009740
9.67418 8.77831 6.84908 -0.004281 0.003726 -0.016561
8.29863 6.39003 6.84236 -0.024800 -0.022874 0.021127
6.90444 8.78477 6.84056 -0.004309 -0.000617 -0.015871
11.05632 6.38383 6.85065 -0.006429 0.008149 -0.016670
7.62475 3.47970 9.31542 -0.012036 -0.066709 -0.086485
7.52137 5.02186 9.15028 -0.014939 0.010755 -0.007932
5.27922 4.31330 9.33802 -0.001395 -0.044725 -0.013789
4.04929 5.28850 9.26890 -0.021361 -0.098383 -0.000894
7.02844 4.23811 9.49633 -0.006300 0.007696 -0.083613
4.29349 4.33950 9.21095 -0.086285 -0.037726 -0.086029
8.68681 4.33865 11.74886 -0.019167 0.130555 0.244143
6.54919 5.59466 12.15404 0.279800 -0.238009 -0.058527
7.25380 4.33165 11.98510 -0.083552 0.172478 0.272552
-----------------------------------------------------------------------------------
total drift: 0.000051 0.000150 0.001761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5032597355 eV
energy without entropy= -455.5044771231 energy(sigma->0) = -455.50366553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.203 7.793
3 0.375 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.793
10 0.375 0.215 7.203 7.793
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.793
16 0.376 0.215 7.202 7.793
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.197 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.196 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.199 7.835
35 0.366 0.274 7.191 7.831
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.834
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 0.366 0.274 7.197 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.372 0.224 7.214 7.811
50 0.374 0.212 7.210 7.797
51 0.353 0.229 7.178 7.760
52 0.376 0.215 7.206 7.796
53 0.377 0.216 7.214 7.807
54 0.376 0.216 7.201 7.792
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 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.802
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.155 0.625 0.350 2.131
66 1.146 0.625 0.345 2.116
67 1.145 0.682 0.341 2.167
68 1.165 0.621 0.347 2.133
69 0.147 0.641 0.000 0.789
70 0.148 0.638 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.522 0.693 0.110 1.326
--------------------------------------------------
tot 29.43 21.42 462.33 513.17
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): 7508.630
User time (sec): 6193.644
System time (sec): 1314.986
Elapsed time (sec): 7525.298
Maximum memory used (kb): 218136.
Average memory used (kb): N/A
Minor page faults: 584529
Major page faults: 9
Voluntary context switches: 3970