iterations/neb0_image01_iter34_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:51:19
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 38 2.76 45 2.76 17 2.77 26 2.77 21 2.77 25 2.77 41 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 29 2.77 18 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.80 12 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 18 2.77 48 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 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 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.80
33 0.330 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.78 50 2.80 51 2.84
34 0.082 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 28 2.78 36 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 58 2.78 22 2.78 46 2.78 44 2.78
57 2.78 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 40 2.77 21 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 39 2.77 21 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.80 54 2.81
41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 23 2.77 39 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 30 2.77 32 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 37 2.79 39 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.75 68 2.78 55 2.78 58 2.78 53 2.80 49 2.80 57 2.80 35 2.80
50 2.81 34 2.84 33 2.84
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.165 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.80 39 2.80
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 54 2.77 58 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 49 2.77 59 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.665 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.503 0.368 0.323- 69 0.97 66 1.55 67 2.43 49 2.73
66 0.418 0.528 0.316- 69 0.97 65 1.55 67 2.34 49 2.71 62 2.76
67 0.253 0.456 0.322- 70 0.99 68 1.56 66 2.34 65 2.43 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.56 51 2.78
69 0.409 0.447 0.323- 65 0.97 66 0.97
70 0.162 0.462 0.317- 68 0.98 67 0.99
71 0.561 0.448 0.401-
72 0.303 0.575 0.412-
73 0.435 0.446 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664115990 0.665252900 0.999915990
0.414357870 0.914995440 0.999826440
0.414330500 0.665289450 0.999969890
0.164264570 0.915203310 0.999739490
0.914397780 0.415015820 0.000064380
0.914238500 0.165201440 0.999860440
0.664378580 0.415064690 0.999796950
0.164201560 0.165319760 0.000051860
0.914178990 0.915303520 0.999841480
0.914135020 0.665202570 0.999985980
0.664285640 0.915135720 0.999811350
0.164299540 0.665248280 0.000006870
0.664478210 0.165041500 0.999858710
0.414352600 0.415102960 0.999979240
0.414301610 0.165024980 0.000027020
0.164221050 0.415089790 0.999966320
0.747792500 0.748077670 0.078901320
0.747878940 0.498291170 0.078869990
0.497819450 0.748244720 0.079093210
0.998252380 0.497955840 0.079299040
0.497623360 0.998278650 0.078891360
0.247569230 0.248813520 0.079413370
0.247879070 0.998481550 0.078781220
0.998512660 0.248879370 0.079321520
0.497788810 0.498279640 0.078840870
0.247886020 0.748288130 0.078900350
0.247672640 0.498106010 0.079023520
0.997877960 0.747873740 0.078806250
0.747927290 0.248357070 0.078940670
0.747624200 0.998479580 0.078888270
0.497126890 0.248509500 0.078926300
0.997793510 0.998655710 0.078774960
0.330446630 0.331496570 0.157090740
0.081510000 0.581265360 0.156919690
0.082547250 0.332088410 0.158112900
0.831131240 0.581027360 0.156692200
0.581470720 0.081429260 0.156629860
0.581562030 0.831251610 0.156616970
0.331480110 0.080766920 0.156748230
0.831349190 0.831708930 0.156365820
0.581562870 0.580730510 0.156790680
0.582083110 0.330482320 0.156256230
0.331693460 0.581745480 0.156356250
0.831999970 0.330867680 0.156567340
0.331095250 0.831347510 0.156625870
0.081283160 0.081606100 0.156577970
0.080628600 0.832233770 0.156156320
0.831474250 0.081391690 0.156734250
0.416633160 0.413337340 0.233598440
0.416106840 0.162112470 0.235630380
0.163298150 0.415891820 0.237845250
0.665922640 0.163164380 0.236084440
0.164613430 0.667280320 0.234596600
0.914836090 0.914427560 0.235794540
0.912820220 0.665893950 0.235159700
0.665089520 0.913896860 0.235708330
0.165454180 0.162462360 0.235867890
0.913602910 0.414038810 0.235847530
0.915092240 0.163788660 0.235809250
0.665908030 0.413913100 0.235882440
0.415315400 0.913345340 0.235748410
0.415856710 0.664520510 0.236281200
0.165308080 0.914017420 0.235679900
0.664632680 0.663955290 0.235829580
0.503198470 0.367875480 0.323195540
0.418029620 0.528026030 0.315867260
0.253356930 0.456088530 0.321575230
0.093944790 0.562105890 0.320229960
0.409406690 0.447097840 0.323069180
0.161715260 0.462142810 0.317374270
0.561134570 0.448039610 0.400530330
0.303095840 0.575270080 0.411589200
0.434911010 0.446123450 0.411370590
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66411599 0.66525290 0.99991599
0.41435787 0.91499544 0.99982644
0.41433050 0.66528945 0.99996989
0.16426457 0.91520331 0.99973949
0.91439778 0.41501582 0.00006438
0.91423850 0.16520144 0.99986044
0.66437858 0.41506469 0.99979695
0.16420156 0.16531976 0.00005186
0.91417899 0.91530352 0.99984148
0.91413502 0.66520257 0.99998598
0.66428564 0.91513572 0.99981135
0.16429954 0.66524828 0.00000687
0.66447821 0.16504150 0.99985871
0.41435260 0.41510296 0.99997924
0.41430161 0.16502498 0.00002702
0.16422105 0.41508979 0.99996632
0.74779250 0.74807767 0.07890132
0.74787894 0.49829117 0.07886999
0.49781945 0.74824472 0.07909321
0.99825238 0.49795584 0.07929904
0.49762336 0.99827865 0.07889136
0.24756923 0.24881352 0.07941337
0.24787907 0.99848155 0.07878122
0.99851266 0.24887937 0.07932152
0.49778881 0.49827964 0.07884087
0.24788602 0.74828813 0.07890035
0.24767264 0.49810601 0.07902352
0.99787796 0.74787374 0.07880625
0.74792729 0.24835707 0.07894067
0.74762420 0.99847958 0.07888827
0.49712689 0.24850950 0.07892630
0.99779351 0.99865571 0.07877496
0.33044663 0.33149657 0.15709074
0.08151000 0.58126536 0.15691969
0.08254725 0.33208841 0.15811290
0.83113124 0.58102736 0.15669220
0.58147072 0.08142926 0.15662986
0.58156203 0.83125161 0.15661697
0.33148011 0.08076692 0.15674823
0.83134919 0.83170893 0.15636582
0.58156287 0.58073051 0.15679068
0.58208311 0.33048232 0.15625623
0.33169346 0.58174548 0.15635625
0.83199997 0.33086768 0.15656734
0.33109525 0.83134751 0.15662587
0.08128316 0.08160610 0.15657797
0.08062860 0.83223377 0.15615632
0.83147425 0.08139169 0.15673425
0.41663316 0.41333734 0.23359844
0.41610684 0.16211247 0.23563038
0.16329815 0.41589182 0.23784525
0.66592264 0.16316438 0.23608444
0.16461343 0.66728032 0.23459660
0.91483609 0.91442756 0.23579454
0.91282022 0.66589395 0.23515970
0.66508952 0.91389686 0.23570833
0.16545418 0.16246236 0.23586789
0.91360291 0.41403881 0.23584753
0.91509224 0.16378866 0.23580925
0.66590803 0.41391310 0.23588244
0.41531540 0.91334534 0.23574841
0.41585671 0.66452051 0.23628120
0.16530808 0.91401742 0.23567990
0.66463268 0.66395529 0.23582958
0.50319847 0.36787548 0.32319554
0.41802962 0.52802603 0.31586726
0.25335693 0.45608853 0.32157523
0.09394479 0.56210589 0.32022996
0.40940669 0.44709784 0.32306918
0.16171526 0.46214281 0.31737427
0.56113457 0.44803961 0.40053033
0.30309584 0.57527008 0.41158920
0.43491101 0.44612345 0.41137059
position of ions in cartesian coordinates (Angst):
11.05078332 6.38745020 29.04997004
9.66617532 8.78536239 29.04736839
8.28163927 6.38780114 29.05153596
6.89456832 8.78735826 29.04484229
12.43845574 3.98478967 0.00187039
11.05185637 1.58618771 29.04835618
9.66678887 3.98525890 29.04651164
2.73692799 1.58732376 0.00150666
15.20934974 8.78832043 29.04780534
13.82244021 6.38696696 29.05200342
12.43787706 8.78670929 29.04692999
5.50934289 6.38740584 0.00019959
8.28190248 1.58465204 29.04830591
6.89498807 3.98562635 29.05180760
5.50812805 1.58449342 0.00078500
4.12173167 3.98549989 29.05143224
12.43763133 7.18269528 2.29227356
11.05391079 4.78436101 2.29136334
9.66713125 7.18429921 2.29784842
13.82791710 4.78114132 2.30382828
11.05100773 9.58500919 2.29198419
4.12406044 2.38899217 2.30714984
8.28324262 9.58695735 2.28878436
12.45005992 2.38962443 2.30448138
8.28112270 4.78425030 2.29051734
6.89638504 7.18471602 2.29224537
5.50714731 4.78258319 2.29582376
15.20917326 7.18073724 2.28951154
9.66894973 2.38460955 2.29341677
13.82385580 9.58693843 2.29189442
6.88919585 2.38607311 2.29299928
16.59843420 9.58862955 2.28860249
5.50126318 3.18287652 4.56386470
4.12590848 5.58104074 4.55889529
2.75610847 3.18855909 4.59356091
12.43556459 5.57875558 4.55228615
6.89810652 0.78184604 4.55047503
11.05572135 7.98129292 4.55010054
4.12281407 0.77548655 4.55391396
13.82762165 7.98568390 4.54280403
9.66697955 5.57590536 4.55514723
8.28550914 3.17313816 4.53962017
6.90232891 5.58565063 4.54252600
11.05844851 3.17683821 4.54865867
8.27935291 7.98221371 4.55035911
1.35355755 0.78354397 4.54896750
5.50736724 7.99072317 4.53671755
9.66966230 0.78148531 4.55350781
6.91048479 3.96867368 6.78659782
5.51199710 1.55652885 6.84563058
4.11594559 3.99320061 6.90997789
8.28751101 1.56662880 6.85882212
5.52408747 6.40691655 6.81559678
15.21177910 8.77990987 6.85039982
13.81169579 6.39360527 6.83195619
12.43992203 8.77481433 6.84789522
2.73497581 1.55988833 6.85253082
12.42422709 3.97540887 6.85193931
11.05349002 1.57262285 6.85082718
9.67736195 3.97420186 6.85295353
9.66764411 8.76951889 6.84905964
8.29429763 6.38041813 6.86453847
6.89956369 8.77597189 6.84706926
11.04931857 6.37499115 6.85141782
7.61821016 3.53216996 9.38960957
7.56173818 5.06986136 9.17670537
5.33724668 4.37915080 9.34253566
4.15756219 5.39708039 9.30345233
7.01751527 4.29282636 9.38593851
4.35478628 4.43728120 9.22048765
8.70492770 4.30186880 11.63637166
6.54937391 5.52347684 11.95765849
7.29487763 4.28347072 11.95130734
--------------------------------------------------------------------------------------------------------
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 4704 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4219934E+04 (-0.2538310E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14411.116562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010582 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164313
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401165.92516511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56189410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00222646
eigenvalues EBANDS = 2462.42376095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.93438982 eV
energy without entropy = 4219.93661628 energy(sigma->0) = 4219.93513198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4324825E+04 (-0.3931282E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14411.116562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010582 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164313
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401165.92516511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56189410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00322459
eigenvalues EBANDS = -1862.40035648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.89072573 eV
energy without entropy = -104.88750114 energy(sigma->0) = -104.88965087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3223072E+03 (-0.3010854E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14411.116562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010582 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164313
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401165.92516511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56189410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01181367
eigenvalues EBANDS = -2184.72255989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19789088 eV
energy without entropy = -427.20970455 energy(sigma->0) = -427.20182877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8510517E+01 (-0.8413553E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14411.116562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010582 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164313
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401165.92516511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56189410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01295454
eigenvalues EBANDS = -2193.23421755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70840768 eV
energy without entropy = -435.72136222 energy(sigma->0) = -435.71272586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2740494E+00 (-0.2733986E+00)
number of electron 674.0000008 magnetization 69.8773073
augmentation part 188.3872304 magnetization 53.6218014
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14411.116562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99736E+01 rms(broyden)= 0.99732E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164313
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401165.92516511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56189410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01297948
eigenvalues EBANDS = -2193.50829187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.98245705 eV
energy without entropy = -435.99543653 energy(sigma->0) = -435.98678354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.4816703E+02 (-0.1104086E+02)
number of electron 674.0000009 magnetization 66.9969556
augmentation part 199.3241886 magnetization 50.1681312
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.725538 electrons x Angstroem
Tr[quadrupol] -14398.538637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015400 eV
added-field ion interaction 34.495325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71263E+01 rms(broyden)= 0.71257E+01
rms(prec ) = 0.75732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.13215056
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400319.24131241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18627615
PAW double counting = 52094.59264293 -50386.44940897
entropy T*S EENTRO = 0.01673884
eigenvalues EBANDS = -2941.43507576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81542916 eV
energy without entropy = -387.83216799 energy(sigma->0) = -387.82100877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.3610756E+03 (-0.3831835E+02)
number of electron 674.0000008 magnetization 65.3662688
augmentation part 182.8863106 magnetization 47.6265149
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.958489 electrons x Angstroem
Tr[quadrupol] -14411.416670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.038665 eV
added-field ion interaction -229.959410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14129E+02 rms(broyden)= 0.14129E+02
rms(prec ) = 0.18766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
1.1059 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1122.65414989
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401178.36450938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81227878
PAW double counting = 56247.15559422 -54574.09307699
entropy T*S EENTRO = -0.01053537
eigenvalues EBANDS = -2134.42749714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -748.89103649 eV
energy without entropy = -748.88050112 energy(sigma->0) = -748.88752470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.2483449E+03 (-0.1132816E+02)
number of electron 674.0000008 magnetization 62.6838410
augmentation part 196.4421123 magnetization 50.0489101
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.782036 electrons x Angstroem
Tr[quadrupol] -14414.566053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.226427 eV
added-field ion interaction 107.368708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91027E+01 rms(broyden)= 0.91024E+01
rms(prec ) = 0.10420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.4331 0.3405 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.79450650
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400871.56921134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16556001
PAW double counting = 58268.87152680 -56620.86765480
entropy T*S EENTRO = 0.01321146
eigenvalues EBANDS = -2506.33667578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.54617765 eV
energy without entropy = -500.55938911 energy(sigma->0) = -500.55058147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) : 0.9403873E+02 (-0.6747282E+01)
number of electron 674.0000009 magnetization 60.4333981
augmentation part 201.2951575 magnetization 47.9481316
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.102398 electrons x Angstroem
Tr[quadrupol] -14391.979138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 4.562937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52753E+01 rms(broyden)= 0.52751E+01
rms(prec ) = 0.67701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
1.7170 0.5927 0.4034 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21485538
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400248.37610893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54707514
PAW double counting = 60892.72541394 -59272.87567196
entropy T*S EENTRO = 0.00134576
eigenvalues EBANDS = -2909.12691687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.50744803 eV
energy without entropy = -406.50879379 energy(sigma->0) = -406.50789662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) : 0.1060524E+02 (-0.4105338E+01)
number of electron 674.0000009 magnetization 58.7862727
augmentation part 200.2201142 magnetization 43.9015264
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.963902 electrons x Angstroem
Tr[quadrupol] -14412.110975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112835 eV
added-field ion interaction -75.793997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44168E+01 rms(broyden)= 0.44162E+01
rms(prec ) = 0.62612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.8769 0.6741 0.3924 0.3924 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.74539375
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400786.87415805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02061742
PAW double counting = 61328.20745379 -59701.04177664
entropy T*S EENTRO = -0.02060116
eigenvalues EBANDS = -2287.32170078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90221216 eV
energy without entropy = -395.88161100 energy(sigma->0) = -395.89534510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.3119758E+01 (-0.2457184E+01)
number of electron 674.0000009 magnetization 56.9489402
augmentation part 199.4301807 magnetization 41.4852253
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.165328 electrons x Angstroem
Tr[quadrupol] -14424.954269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction -6.873874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47873E+01 rms(broyden)= 0.47871E+01
rms(prec ) = 0.61912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.1903 0.7604 0.4139 0.4139 0.1328 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.77755168
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -401020.31382296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66535359
PAW double counting = 61784.01704608 -60158.13275313
entropy T*S EENTRO = -0.00018900
eigenvalues EBANDS = -2121.17820021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.78245444 eV
energy without entropy = -392.78226544 energy(sigma->0) = -392.78239144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1579887E+02 (-0.7891199E+00)
number of electron 674.0000009 magnetization 56.0245310
augmentation part 200.4775091 magnetization 40.3447181
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.488580 electrons x Angstroem
Tr[quadrupol] -14416.837188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006984 eV
added-field ion interaction 21.771520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29806E+01 rms(broyden)= 0.29797E+01
rms(prec ) = 0.37715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0708 0.6582 0.6582 0.3566 0.3566 0.1311 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.41676172
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400830.27382597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89602097
PAW double counting = 62564.75215058 -60948.44278825
entropy T*S EENTRO = 0.00675414
eigenvalues EBANDS = -2313.72122187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.98358916 eV
energy without entropy = -376.99034330 energy(sigma->0) = -376.98584054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.8919247E+00 (-0.2876357E+00)
number of electron 674.0000009 magnetization 55.3769304
augmentation part 200.8836321 magnetization 39.3249933
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.562401 electrons x Angstroem
Tr[quadrupol] -14412.870357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009253 eV
added-field ion interaction 18.349082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24749E+01 rms(broyden)= 0.24748E+01
rms(prec ) = 0.32389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.0938 0.6004 0.4611 0.4611 0.4125 0.4125 0.1316 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.99205396
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400743.75374305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86914625
PAW double counting = 62275.06558305 -60656.36384403
entropy T*S EENTRO = 0.00035308
eigenvalues EBANDS = -2397.28377320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.09166443 eV
energy without entropy = -376.09201751 energy(sigma->0) = -376.09178213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.1335519E+01 (-0.1291925E+00)
number of electron 674.0000009 magnetization 54.0752299
augmentation part 200.9513011 magnetization 38.4671390
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.528925 electrons x Angstroem
Tr[quadrupol] -14410.093159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008184 eV
added-field ion interaction 14.100667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16742E+01 rms(broyden)= 0.16742E+01
rms(prec ) = 0.20362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.1414 0.6971 0.6971 0.6550 0.3843 0.3843 0.1314 0.2217 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74470774
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400693.78147583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12362607
PAW double counting = 62301.04575658 -60682.55558123
entropy T*S EENTRO = -0.01209883
eigenvalues EBANDS = -2439.70363944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.75614542 eV
energy without entropy = -374.74404659 energy(sigma->0) = -374.75211248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.2145303E+01 (-0.1125266E+00)
number of electron 674.0000009 magnetization 52.2297223
augmentation part 201.0428486 magnetization 36.3103233
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.509370 electrons x Angstroem
Tr[quadrupol] -14405.945510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007590 eV
added-field ion interaction 12.059567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11931E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.12977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
2.1110 0.8309 0.8309 0.5651 0.5651 0.3655 0.3655 0.1314 0.2220 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.70420224
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400614.49411368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34178196
PAW double counting = 62401.79416510 -60784.32452222
entropy T*S EENTRO = -0.00706139
eigenvalues EBANDS = -2515.29846012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.90144859 eV
energy without entropy = -376.89438721 energy(sigma->0) = -376.89909480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.5476069E+01 (-0.1127413E+00)
number of electron 674.0000009 magnetization 49.7293050
augmentation part 200.9811307 magnetization 34.4778035
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.537207 electrons x Angstroem
Tr[quadrupol] -14404.689913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008443 eV
added-field ion interaction 12.718615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14088E+01 rms(broyden)= 0.14088E+01
rms(prec ) = 0.17084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
1.9205 1.0556 1.0556 0.6900 0.6900 0.3518 0.3518 0.3769 0.1314 0.2293
0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36239804
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400601.37735005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36597928
PAW double counting = 62331.22891504 -60712.32203118
entropy T*S EENTRO = -0.01645724
eigenvalues EBANDS = -2533.00153120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37751778 eV
energy without entropy = -382.36106054 energy(sigma->0) = -382.37203204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.4210286E+01 (-0.1482779E+00)
number of electron 674.0000009 magnetization 47.2795852
augmentation part 200.6439888 magnetization 32.0501482
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.537168 electrons x Angstroem
Tr[quadrupol] -14405.599963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008442 eV
added-field ion interaction 12.717698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10515E+01
rms(prec ) = 0.12585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.7628 1.7628 0.9576 0.6933 0.6933 0.6118 0.3553 0.3553 0.1314 0.2432
0.2187 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36148166
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400639.89025160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79852814
PAW double counting = 62180.35117607 -60558.51423661
entropy T*S EENTRO = -0.00941774
eigenvalues EBANDS = -2499.06764353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.58780411 eV
energy without entropy = -386.57838637 energy(sigma->0) = -386.58466486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.3986365E+01 (-0.1037623E+00)
number of electron 674.0000009 magnetization 44.8217069
augmentation part 200.4437389 magnetization 30.2393683
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.587796 electrons x Angstroem
Tr[quadrupol] -14406.718385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010108 eV
added-field ion interaction 29.700192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76872E+00 rms(broyden)= 0.76870E+00
rms(prec ) = 0.87866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
1.9417 1.9417 0.9144 0.6782 0.6782 0.6861 0.3634 0.3634 0.3641 0.1314
0.2258 0.2314 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.34230975
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400661.25823502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.97315943
PAW double counting = 62162.23140890 -60539.48878880
entropy T*S EENTRO = -0.00764029
eigenvalues EBANDS = -2496.74894245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.57416895 eV
energy without entropy = -390.56652866 energy(sigma->0) = -390.57162218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.3524304E+01 (-0.6243042E-01)
number of electron 674.0000009 magnetization 40.9937724
augmentation part 200.4383189 magnetization 27.0829244
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.617520 electrons x Angstroem
Tr[quadrupol] -14406.808807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011156 eV
added-field ion interaction 36.729440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69214E+00 rms(broyden)= 0.69213E+00
rms(prec ) = 0.81020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.1468 2.1468 0.9073 0.9073 0.7170 0.7170 0.6820 0.3626 0.3626 0.3177
0.1314 0.2339 0.2191 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.37050980
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400657.54098780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.39466466
PAW double counting = 62196.23142475 -60573.86032058
entropy T*S EENTRO = -0.01243955
eigenvalues EBANDS = -2508.06388342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09847263 eV
energy without entropy = -394.08603307 energy(sigma->0) = -394.09432611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.4018957E+01 (-0.1315248E+00)
number of electron 674.0000009 magnetization 37.1739864
augmentation part 200.4692039 magnetization 24.6098219
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.601885 electrons x Angstroem
Tr[quadrupol] -14406.961968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010598 eV
added-field ion interaction 39.391059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75009E+00 rms(broyden)= 0.75008E+00
rms(prec ) = 0.89799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.3140 2.3140 1.0746 1.0746 0.7162 0.7162 0.6119 0.3598 0.3598 0.4481
0.1314 0.3098 0.2297 0.2192 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.03268677
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400654.25110922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70698100
PAW double counting = 62204.11567743 -60582.26305611
entropy T*S EENTRO = -0.01542714
eigenvalues EBANDS = -2514.82574167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.11742943 eV
energy without entropy = -398.10200229 energy(sigma->0) = -398.11228705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.3132995E+01 (-0.1334072E+00)
number of electron 674.0000009 magnetization 33.9134355
augmentation part 200.4242730 magnetization 22.7779948
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.545919 electrons x Angstroem
Tr[quadrupol] -14407.576592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008719 eV
added-field ion interaction 32.470672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70690E+00 rms(broyden)= 0.70690E+00
rms(prec ) = 0.84744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
2.7118 2.4189 1.2588 1.2588 0.6918 0.6918 0.6332 0.6332 0.3603 0.3603
0.3525 0.1314 0.2737 0.2318 0.2186 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.11417820
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400668.97877668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.58322377
PAW double counting = 62160.92133444 -60539.00871599
entropy T*S EENTRO = -0.01771211
eigenvalues EBANDS = -2494.24651544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25042430 eV
energy without entropy = -401.23271219 energy(sigma->0) = -401.24452026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2783299E+01 (-0.9524828E-01)
number of electron 674.0000009 magnetization 28.8573298
augmentation part 200.2703295 magnetization 19.0433310
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.437343 electrons x Angstroem
Tr[quadrupol] -14408.707938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005596 eV
added-field ion interaction 22.098121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68350E+00 rms(broyden)= 0.68350E+00
rms(prec ) = 0.81170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
3.7246 2.4462 1.4021 1.4021 0.6925 0.6925 0.6806 0.6806 0.3608 0.3608
0.4193 0.1314 0.2930 0.1820 0.2342 0.2184 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.74475074
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400696.84520208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57095808
PAW double counting = 62082.72860353 -60460.31206341
entropy T*S EENTRO = -0.01811012
eigenvalues EBANDS = -2457.28521931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03372305 eV
energy without entropy = -404.01561294 energy(sigma->0) = -404.02768635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) :-0.3433435E+01 (-0.1624380E+00)
number of electron 674.0000009 magnetization 25.9687740
augmentation part 200.0679667 magnetization 18.3295581
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.212164 electrons x Angstroem
Tr[quadrupol] -14410.826125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction 8.821171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63642E+00 rms(broyden)= 0.63641E+00
rms(prec ) = 0.76221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
4.1779 2.5246 1.4355 1.4355 0.6951 0.6951 0.6669 0.6669 0.5011 0.3610
0.3610 0.1314 0.2926 0.2926 0.2274 0.2202 0.1823 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.47207992
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400743.41929790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.98007766
PAW double counting = 61946.58381820 -60323.36859858
entropy T*S EENTRO = -0.02341730
eigenvalues EBANDS = -2399.07437973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46715823 eV
energy without entropy = -407.44374093 energy(sigma->0) = -407.45935246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.1836798E+01 (-0.4810217E-01)
number of electron 674.0000009 magnetization 24.7736271
augmentation part 199.9899865 magnetization 18.4893992
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.051205 electrons x Angstroem
Tr[quadrupol] -14412.399040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 1.976192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63687E+00 rms(broyden)= 0.63687E+00
rms(prec ) = 0.76523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7932
4.1730 2.5198 1.4344 1.4344 0.6951 0.6951 0.6681 0.6681 0.5022 0.3610
0.3610 0.1314 0.2945 0.2945 0.2280 0.2200 0.1822 0.1845 0.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62834119
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400770.35565517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50300977
PAW double counting = 61872.09544118 -60248.60291909
entropy T*S EENTRO = -0.02274424
eigenvalues EBANDS = -2365.93198925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30395610 eV
energy without entropy = -409.28121186 energy(sigma->0) = -409.29637468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.4904811E+00 (-0.9280638E-02)
number of electron 674.0000009 magnetization 24.0898499
augmentation part 199.9711450 magnetization 18.3572232
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018956 electrons x Angstroem
Tr[quadrupol] -14413.166505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.675031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62054E+00 rms(broyden)= 0.62054E+00
rms(prec ) = 0.74292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7814
4.1650 2.4987 1.4295 1.4295 0.6961 0.6961 0.6727 0.6727 0.3843 0.5243
0.3611 0.3611 0.3017 0.3017 0.1314 0.2234 0.2234 0.1953 0.1823 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97718372
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400781.88158646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10573877
PAW double counting = 61842.84635252 -60219.28095165
entropy T*S EENTRO = -0.02219340
eigenvalues EBANDS = -2351.92154019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79443719 eV
energy without entropy = -409.77224379 energy(sigma->0) = -409.78703939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.2698965E+00 (-0.3148467E-02)
number of electron 674.0000009 magnetization 24.0833047
augmentation part 199.9598540 magnetization 18.6898322
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.031118 electrons x Angstroem
Tr[quadrupol] -14413.654474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.407913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59833E+00 rms(broyden)= 0.59833E+00
rms(prec ) = 0.70392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
4.1722 2.4856 1.4264 1.4264 0.8671 0.6976 0.6976 0.6656 0.6656 0.5196
0.3615 0.3615 0.3059 0.3059 0.1314 0.2783 0.2783 0.2273 0.2199 0.1825
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24428454
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400788.52045483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85462969
PAW double counting = 61828.06383608 -60204.46937683
entropy T*S EENTRO = -0.02249233
eigenvalues EBANDS = -2343.59731953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06433371 eV
energy without entropy = -410.04184138 energy(sigma->0) = -410.05683627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.9671178E-01 (-0.5194924E-03)
number of electron 674.0000009 magnetization 24.0832942
augmentation part 199.9579166 magnetization 18.6957465
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.006629 electrons x Angstroem
Tr[quadrupol] -14413.704119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.651418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58313E+00 rms(broyden)= 0.58313E+00
rms(prec ) = 0.67880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
4.1937 2.4833 1.4303 1.4303 0.8695 0.6975 0.6975 0.6590 0.6590 0.5235
0.3614 0.3614 0.3098 0.3098 0.1314 0.2804 0.2804 0.2275 0.2200 0.1825
0.1829 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00080617
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400788.56888184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74091240
PAW double counting = 61827.94659132 -60204.35385991
entropy T*S EENTRO = -0.02328097
eigenvalues EBANDS = -2345.28589218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16104549 eV
energy without entropy = -410.13776453 energy(sigma->0) = -410.15328517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.7819082E-01 (-0.1727017E-03)
number of electron 674.0000009 magnetization 23.1878480
augmentation part 199.9538964 magnetization 17.8038961
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.022439 electrons x Angstroem
Tr[quadrupol] -14413.714152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 2.472741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55265E+00 rms(broyden)= 0.55264E+00
rms(prec ) = 0.62733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
4.4093 2.4938 1.4299 1.4299 0.5997 0.5997 0.6998 0.6998 0.6519 0.6519
0.5929 0.3603 0.3603 0.2911 0.2911 0.1314 0.2528 0.2528 0.2196 0.2196
0.1810 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12495131
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400789.56543259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63655246
PAW double counting = 61829.19298925 -60205.60302623
entropy T*S EENTRO = -0.02484856
eigenvalues EBANDS = -2347.38298147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23923632 eV
energy without entropy = -410.21438776 energy(sigma->0) = -410.23095346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15165
total energy-change (2. order) :-0.5479890E+00 (-0.3657078E-02)
number of electron 674.0000009 magnetization 23.6858837
augmentation part 199.9899978 magnetization 18.7465500
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.060934 electrons x Angstroem
Tr[quadrupol] -14413.211983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -6.896756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76835E+00 rms(broyden)= 0.76834E+00
rms(prec ) = 0.96270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
4.4408 2.4505 1.1847 1.4236 1.4236 0.7002 0.7002 0.6259 0.6259 0.5920
0.3939 0.3939 0.3629 0.3629 0.3662 0.3662 0.1314 0.2735 0.2735 0.2221
0.2221 0.1822 0.1822 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75536116
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400783.50329990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27347249
PAW double counting = 61800.13846498 -60176.53031403
entropy T*S EENTRO = -0.01316407
eigenvalues EBANDS = -2344.29030542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78722528 eV
energy without entropy = -410.77406121 energy(sigma->0) = -410.78283726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14476
total energy-change (2. order) : 0.1262395E+01 (-0.2716016E-02)
number of electron 674.0000009 magnetization 24.3445968
augmentation part 199.9694311 magnetization 19.1191242
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.023665 electrons x Angstroem
Tr[quadrupol] -14413.898092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 2.749134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56329E+00 rms(broyden)= 0.56328E+00
rms(prec ) = 0.63010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
4.7851 2.2075 2.3850 1.4176 1.4176 0.7205 0.7205 0.6382 0.6382 0.6221
0.5808 0.5808 0.3519 0.3519 0.3609 0.3609 0.3098 0.3098 0.1314 0.2398
0.2231 0.2231 0.1820 0.1820 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40134317
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400791.12492440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35967122
PAW double counting = 61820.34787589 -60196.81036954
entropy T*S EENTRO = -0.02397433
eigenvalues EBANDS = -2346.05701228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52483076 eV
energy without entropy = -409.50085643 energy(sigma->0) = -409.51683931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17795
total energy-change (2. order) :-0.1486256E+01 (-0.3014396E-01)
number of electron 674.0000009 magnetization 25.4948726
augmentation part 199.9282887 magnetization 20.0175689
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.267174 electrons x Angstroem
Tr[quadrupol] -14416.577258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002088 eV
added-field ion interaction 31.834105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88033E+00 rms(broyden)= 0.88029E+00
rms(prec ) = 0.11553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
4.9219 3.0243 2.3770 1.4335 1.4335 0.8045 0.8045 0.6734 0.6734 0.6228
0.5961 0.5961 0.3446 0.3446 0.3611 0.3611 0.3376 0.2990 0.1314 0.2434
0.2228 0.2228 0.1820 0.1820 0.1540 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.48424252
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400823.18583698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69982731
PAW double counting = 61869.92136294 -60246.64772250
entropy T*S EENTRO = -0.01428733
eigenvalues EBANDS = -2343.65123222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01108675 eV
energy without entropy = -410.99679942 energy(sigma->0) = -411.00632431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17626
total energy-change (2. order) :-0.2103026E+01 (-0.2403615E-01)
number of electron 674.0000009 magnetization 24.9566121
augmentation part 199.8805546 magnetization 19.3476141
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.407799 electrons x Angstroem
Tr[quadrupol] -14417.577076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004865 eV
added-field ion interaction 26.688923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16334E+01 rms(broyden)= 0.16334E+01
rms(prec ) = 0.22991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
5.2360 2.4994 2.3026 1.3970 1.3970 0.7983 0.7983 0.6764 0.6764 0.6177
0.6177 0.3539 0.5800 0.3521 0.3521 0.3614 0.3614 0.3493 0.2943 0.1314
0.2468 0.2228 0.2228 0.1818 0.1818 0.1690 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.33628359
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400854.91007557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80948224
PAW double counting = 61930.72119740 -60307.70463773
entropy T*S EENTRO = -0.00248520
eigenvalues EBANDS = -2308.74643717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11411293 eV
energy without entropy = -413.11162773 energy(sigma->0) = -413.11328453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15349
total energy-change (2. order) : 0.3268637E+01 (-0.5787605E-02)
number of electron 674.0000009 magnetization 25.5913910
augmentation part 199.9264465 magnetization 19.9561152
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.346562 electrons x Angstroem
Tr[quadrupol] -14416.596428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003514 eV
added-field ion interaction 13.375062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14408E+01 rms(broyden)= 0.14408E+01
rms(prec ) = 0.20132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
5.6276 2.0864 2.2956 1.2152 1.4035 1.4035 0.8198 0.8198 0.6739 0.6739
0.6597 0.6597 0.5896 0.3515 0.3515 0.3615 0.3615 0.3577 0.2955 0.1314
0.2458 0.2458 0.2283 0.2210 0.1845 0.1814 0.1814 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.02377338
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400841.41855259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.42402176
PAW double counting = 61912.70031588 -60289.65580021
entropy T*S EENTRO = -0.01005945
eigenvalues EBANDS = -2308.29173389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84547561 eV
energy without entropy = -409.83541616 energy(sigma->0) = -409.84212246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15902
total energy-change (2. order) :-0.1383203E+01 (-0.6733419E-02)
number of electron 674.0000009 magnetization 25.8338169
augmentation part 199.9092165 magnetization 19.7625241
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.447039 electrons x Angstroem
Tr[quadrupol] -14416.541001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005846 eV
added-field ion interaction 11.917646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18182E+01 rms(broyden)= 0.18182E+01
rms(prec ) = 0.25668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
6.2293 2.3471 2.3471 2.2524 1.4154 1.4154 0.8302 0.8302 0.6919 0.6919
0.6288 0.6288 0.6002 0.3472 0.3472 0.3614 0.3614 0.3905 0.3905 0.2901
0.1314 0.2473 0.2473 0.2215 0.2215 0.1819 0.1819 0.1718 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56402514
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400847.95265060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.56089575
PAW double counting = 61928.96484765 -60305.92111351
entropy T*S EENTRO = -0.01489039
eigenvalues EBANDS = -2301.81235244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22867889 eV
energy without entropy = -411.21378850 energy(sigma->0) = -411.22371542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17283
total energy-change (2. order) : 0.1767046E+01 (-0.2332281E-01)
number of electron 674.0000009 magnetization 23.9895541
augmentation part 199.9535934 magnetization 17.3393950
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.406611 electrons x Angstroem
Tr[quadrupol] -14415.819441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004837 eV
added-field ion interaction 8.413530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16857E+01 rms(broyden)= 0.16857E+01
rms(prec ) = 0.23401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
6.9203 2.7652 2.7652 2.2443 1.4453 1.4453 0.9152 0.9152 0.6924 0.6924
0.5954 0.5954 0.5973 0.4949 0.3452 0.3452 0.4448 0.3616 0.3616 0.2994
0.2994 0.1314 0.2499 0.2231 0.2231 0.1822 0.1803 0.1787 0.1682 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.06091895
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400826.74739880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.75508348
PAW double counting = 61890.74171980 -60267.42758678
entropy T*S EENTRO = -0.02357862
eigenvalues EBANDS = -2319.20335035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46163284 eV
energy without entropy = -409.43805421 energy(sigma->0) = -409.45377330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.2133152E+01 (-0.6024924E-01)
number of electron 674.0000009 magnetization 22.3514259
augmentation part 200.0537457 magnetization 15.9566027
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.119796 electrons x Angstroem
Tr[quadrupol] -14414.790553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 2.121366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81726E+00 rms(broyden)= 0.81720E+00
rms(prec ) = 0.10129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
7.7501 3.0778 3.0778 2.2516 1.4120 1.4120 1.0024 1.0024 0.6860 0.6860
0.5943 0.5943 0.6350 0.5142 0.5142 0.3464 0.3464 0.3616 0.3616 0.3620
0.2902 0.1314 0.2565 0.2477 0.2240 0.2240 0.1822 0.1822 0.1711 0.1711
0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77317126
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400781.62980971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.44436665
PAW double counting = 61775.43083702 -60151.67743916
entropy T*S EENTRO = -0.02276332
eigenvalues EBANDS = -2356.02940330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.32848104 eV
energy without entropy = -407.30571772 energy(sigma->0) = -407.32089327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17829
total energy-change (2. order) :-0.1595027E+01 (-0.3153289E-01)
number of electron 674.0000009 magnetization 20.7473017
augmentation part 200.1629684 magnetization 14.8758006
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.082480 electrons x Angstroem
Tr[quadrupol] -14413.945043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -1.214480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76326E+00 rms(broyden)= 0.76322E+00
rms(prec ) = 0.78264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
8.3451 3.1579 3.1579 2.2438 1.3662 1.3662 1.0437 1.0437 0.6829 0.6829
0.5872 0.5872 0.6497 0.5434 0.5434 0.3479 0.3479 0.3615 0.3615 0.3634
0.1314 0.2819 0.2819 0.2532 0.2532 0.2219 0.2219 0.1816 0.1816 0.1789
0.1651 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43754599
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400744.10120341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32969450
PAW double counting = 61698.74292121 -60074.80097090
entropy T*S EENTRO = -0.02592146
eigenvalues EBANDS = -2389.88813387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92350844 eV
energy without entropy = -408.89758697 energy(sigma->0) = -408.91486795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17617
total energy-change (2. order) :-0.3166804E+00 (-0.2011767E-01)
number of electron 674.0000009 magnetization 20.5290474
augmentation part 200.2440666 magnetization 15.7217678
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.254531 electrons x Angstroem
Tr[quadrupol] -14413.067252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001895 eV
added-field ion interaction -4.507281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12721E+01 rms(broyden)= 0.12721E+01
rms(prec ) = 0.15348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
8.3502 3.2017 3.2017 2.2554 1.3694 1.3694 1.0178 1.0178 0.6801 0.6801
0.5879 0.5879 0.6510 0.5513 0.5513 0.3486 0.3486 0.3615 0.3615 0.3561
0.2872 0.2734 0.2734 0.2562 0.1314 0.2225 0.2225 0.0775 0.1813 0.1813
0.1810 0.1642 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14304899
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400712.86765198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48048728
PAW double counting = 61640.91655605 -60016.86435268
entropy T*S EENTRO = -0.02206235
eigenvalues EBANDS = -2418.40877365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24018884 eV
energy without entropy = -409.21812649 energy(sigma->0) = -409.23283472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14393
total energy-change (2. order) : 0.4166285E+00 (-0.1948228E-02)
number of electron 674.0000009 magnetization 20.1393089
augmentation part 200.2641429 magnetization 15.5553243
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.292465 electrons x Angstroem
Tr[quadrupol] -14412.686387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002502 eV
added-field ion interaction -6.051647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14507E+01 rms(broyden)= 0.14507E+01
rms(prec ) = 0.18041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
8.6386 3.1127 3.1127 2.2213 1.3355 1.3355 1.0841 1.0841 0.6844 0.6844
0.5864 0.5864 0.6523 0.5482 0.5482 0.2134 0.3477 0.3477 0.3615 0.3615
0.3509 0.3066 0.3066 0.2748 0.1314 0.2573 0.2229 0.2229 0.1823 0.1823
0.1835 0.1603 0.1603 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59807653
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400703.39221966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.17996846
PAW double counting = 61627.44396335 -60003.33202719
entropy T*S EENTRO = -0.01403282
eigenvalues EBANDS = -2426.68984847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82356030 eV
energy without entropy = -408.80952747 energy(sigma->0) = -408.81888269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11978
total energy-change (2. order) : 0.9594246E-01 (-0.6861127E-03)
number of electron 674.0000009 magnetization 19.7067199
augmentation part 200.2732933 magnetization 15.1671826
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.294721 electrons x Angstroem
Tr[quadrupol] -14412.846870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction -6.098319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14272E+01 rms(broyden)= 0.14272E+01
rms(prec ) = 0.17758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
9.0302 2.8570 2.8570 2.1866 1.2930 1.2930 1.1238 1.1238 0.8483 0.6883
0.6883 0.5876 0.5876 0.6515 0.5765 0.5765 0.3467 0.3467 0.3615 0.3615
0.3740 0.3740 0.2966 0.2966 0.1314 0.2615 0.2276 0.2276 0.2208 0.1819
0.1828 0.1748 0.1748 0.1586 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.55136569
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400707.13129724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.24624972
PAW double counting = 61630.96599559 -60006.99048205
entropy T*S EENTRO = -0.01454774
eigenvalues EBANDS = -2422.73746130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72761784 eV
energy without entropy = -408.71307010 energy(sigma->0) = -408.72276859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14770
total energy-change (2. order) :-0.2712854E+00 (-0.4057104E-02)
number of electron 674.0000009 magnetization 19.6103777
augmentation part 200.2701834 magnetization 15.0401162
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.288974 electrons x Angstroem
Tr[quadrupol] -14412.993022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002443 eV
added-field ion interaction -5.979401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14033E+01 rms(broyden)= 0.14033E+01
rms(prec ) = 0.17579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
9.3796 2.3894 2.3894 2.1374 2.1664 1.2448 1.2448 1.1751 1.1751 0.6948
0.6948 0.5784 0.5784 0.6441 0.6184 0.6184 0.3457 0.3457 0.3618 0.3618
0.3911 0.3911 0.3260 0.2989 0.1314 0.2706 0.2369 0.2369 0.2211 0.2211
0.1818 0.1821 0.1769 0.1681 0.1511 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67038137
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400714.42013194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.02354475
PAW double counting = 61645.36759121 -60021.60860353
entropy T*S EENTRO = -0.01186046
eigenvalues EBANDS = -2415.40238414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99890322 eV
energy without entropy = -408.98704276 energy(sigma->0) = -408.99494974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16917
total energy-change (2. order) :-0.6330215E-01 (-0.1570248E-01)
number of electron 674.0000009 magnetization 19.5359107
augmentation part 200.2015580 magnetization 14.7463919
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.251439 electrons x Angstroem
Tr[quadrupol] -14413.922564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001850 eV
added-field ion interaction -6.703127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11318E+01 rms(broyden)= 0.11318E+01
rms(prec ) = 0.13941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
9.5860 2.9488 2.2478 2.2478 2.1763 1.2541 1.2541 1.1863 1.1863 0.6970
0.6970 0.5785 0.5785 0.6344 0.6093 0.6093 0.3451 0.3451 0.3858 0.3858
0.3618 0.3618 0.3250 0.3250 0.2886 0.2886 0.1314 0.2552 0.2231 0.2231
0.1986 0.1821 0.1821 0.1705 0.1705 0.1520 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94724874
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400742.74920892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74588785
PAW double counting = 61682.01853311 -60058.54595830
entropy T*S EENTRO = -0.01460199
eigenvalues EBANDS = -2385.84666539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06220537 eV
energy without entropy = -409.04760339 energy(sigma->0) = -409.05733805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16237
total energy-change (2. order) :-0.2299895E+00 (-0.8290705E-02)
number of electron 674.0000009 magnetization 19.6327667
augmentation part 200.1482779 magnetization 14.7074309
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.213957 electrons x Angstroem
Tr[quadrupol] -14414.899335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction -5.065520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83473E+00 rms(broyden)= 0.83472E+00
rms(prec ) = 0.95880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9367
9.8968 3.9323 2.1906 2.1527 2.1527 1.2814 1.2814 1.1833 1.1833 0.6976
0.6976 0.5849 0.5849 0.6268 0.6008 0.6008 0.4828 0.4828 0.3456 0.3456
0.3616 0.3616 0.3658 0.3658 0.2935 0.2693 0.2693 0.1314 0.2255 0.2255
0.2204 0.1948 0.1814 0.1814 0.1784 0.1682 0.1509 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58536590
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400767.91059491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26378358
PAW double counting = 61693.99089337 -60070.61502267
entropy T*S EENTRO = -0.01664937
eigenvalues EBANDS = -2361.97253031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29219490 eV
energy without entropy = -409.27554554 energy(sigma->0) = -409.28664511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17511
total energy-change (2. order) :-0.5628052E+00 (-0.1621839E-01)
number of electron 674.0000009 magnetization 20.6166944
augmentation part 200.0879582 magnetization 15.5961058
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.119232 electrons x Angstroem
Tr[quadrupol] -14416.527309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -2.822874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66523E+00 rms(broyden)= 0.66520E+00
rms(prec ) = 0.69635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
10.2658 5.9582 2.2085 2.0766 2.0766 1.3411 1.3411 1.1045 1.1045 0.7417
0.7417 0.6800 0.6800 0.5871 0.5871 0.6627 0.6047 0.6047 0.3459 0.3459
0.3616 0.3616 0.4130 0.4130 0.2948 0.2948 0.2722 0.1314 0.2408 0.2251
0.2251 0.2233 0.1831 0.1810 0.1791 0.1699 0.1699 0.1509 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82893587
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400804.20373189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77199349
PAW double counting = 61716.03594493 -60092.86263579
entropy T*S EENTRO = -0.02167616
eigenvalues EBANDS = -2327.78639007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85500012 eV
energy without entropy = -409.83332396 energy(sigma->0) = -409.84777473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17341
total energy-change (2. order) :-0.1592675E+01 (-0.1353425E-01)
number of electron 674.0000009 magnetization 19.6187293
augmentation part 200.0469086 magnetization 14.5541114
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.032557 electrons x Angstroem
Tr[quadrupol] -14417.485625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.770804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10844E+01 rms(broyden)= 0.10843E+01
rms(prec ) = 0.13803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
10.2802 5.4969 2.2030 2.0679 2.0679 1.3355 1.3355 1.1224 1.1224 0.7344
0.7344 0.6739 0.6739 0.5777 0.5777 0.6555 0.6136 0.6136 0.1650 0.3459
0.3459 0.3616 0.3616 0.4113 0.4113 0.2942 0.2942 0.2755 0.1314 0.2438
0.2239 0.2239 0.2214 0.1830 0.1811 0.1781 0.1703 0.1703 0.1509 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42299797
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400830.71444650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04509991
PAW double counting = 61763.63661229 -60140.73920376
entropy T*S EENTRO = -0.01375280
eigenvalues EBANDS = -2305.46754159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44767498 eV
energy without entropy = -411.43392217 energy(sigma->0) = -411.44309071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14986
total energy-change (2. order) : 0.1039787E+01 (-0.3640215E-02)
number of electron 674.0000009 magnetization 15.8300987
augmentation part 200.0611686 magnetization 10.9800846
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.057154 electrons x Angstroem
Tr[quadrupol] -14417.354769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -1.353142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87310E+00 rms(broyden)= 0.87310E+00
rms(prec ) = 0.10518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
11.7972 3.1060 3.1060 2.1414 1.7104 1.7104 1.3900 1.3900 1.3274 1.3274
0.7668 0.7668 0.6869 0.6869 0.5893 0.5893 0.6712 0.6368 0.6368 0.4920
0.3458 0.3458 0.3617 0.3617 0.4021 0.3069 0.3069 0.2839 0.2839 0.1314
0.2463 0.2231 0.2231 0.2159 0.1816 0.1827 0.1741 0.1741 0.1686 0.1508
0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29898826
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400822.20969220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65168139
PAW double counting = 61730.36568156 -60107.31645377
entropy T*S EENTRO = -0.01713958
eigenvalues EBANDS = -2311.56351289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40788772 eV
energy without entropy = -410.39074815 energy(sigma->0) = -410.40217453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17586
total energy-change (2. order) :-0.6969178E+00 (-0.2305706E-01)
number of electron 674.0000009 magnetization 11.0676161
augmentation part 200.1192581 magnetization 7.3283207
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.331102 electrons x Angstroem
Tr[quadrupol] -14417.923999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003207 eV
added-field ion interaction -7.838983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66679E+00 rms(broyden)= 0.66677E+00
rms(prec ) = 0.67453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
15.4076 3.4812 3.4812 2.1416 1.6766 1.6766 1.4860 1.4860 1.3008 1.3008
0.7446 0.7446 0.7064 0.7064 0.7442 0.5923 0.5923 0.6344 0.6344 0.3458
0.3458 0.4414 0.4414 0.3617 0.3617 0.3693 0.2965 0.2905 0.2905 0.2733
0.1314 0.2432 0.2231 0.2231 0.2174 0.1816 0.1826 0.1739 0.1739 0.1686
0.1508 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81003488
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400810.09633149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44801769
PAW double counting = 61647.86747454 -60024.67044974
entropy T*S EENTRO = -0.01396991
eigenvalues EBANDS = -2316.83214096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10480549 eV
energy without entropy = -411.09083558 energy(sigma->0) = -411.10014885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17833
total energy-change (2. order) :-0.2102125E+01 (-0.2910250E-01)
number of electron 674.0000009 magnetization 10.0404920
augmentation part 200.1809884 magnetization 7.4593928
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.700926 electrons x Angstroem
Tr[quadrupol] -14418.741861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014373 eV
added-field ion interaction -16.594750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
16.4501 3.4337 3.4337 2.1524 1.6216 1.6216 1.4884 1.4884 1.2767 1.2767
0.8386 0.8386 0.8289 0.7037 0.7037 0.5947 0.5947 0.5826 0.5826 0.3458
0.3458 0.4396 0.4396 0.3616 0.3616 0.3975 0.3838 0.2879 0.2879 0.1314
0.2723 0.2618 0.2516 0.2232 0.2232 0.2154 0.1816 0.1826 0.1740 0.1740
0.1684 0.1508 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.04310257
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400800.59011652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73052720
PAW double counting = 61545.72591672 -59922.31106439
entropy T*S EENTRO = 0.00241795
eigenvalues EBANDS = -2318.19027384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20693079 eV
energy without entropy = -413.20934874 energy(sigma->0) = -413.20773678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14696
total energy-change (2. order) :-0.1627304E+00 (-0.2701431E-02)
number of electron 674.0000009 magnetization 10.6902388
augmentation part 200.1250375 magnetization 8.3871914
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.739659 electrons x Angstroem
Tr[quadrupol] -14419.483108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016005 eV
added-field ion interaction -17.511773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95911E+00 rms(broyden)= 0.95909E+00
rms(prec ) = 0.12146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
16.1826 3.5127 3.5127 2.1854 1.5086 1.5086 1.6125 1.6125 1.2914 1.2914
0.9009 0.9009 0.8354 0.7013 0.7013 0.6030 0.6030 0.5889 0.5889 0.4996
0.4996 0.3458 0.3458 0.4423 0.3617 0.3617 0.3879 0.3111 0.3111 0.2877
0.1314 0.2699 0.2604 0.2398 0.2228 0.2228 0.2166 0.1816 0.1826 0.1740
0.1740 0.1686 0.1508 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.12444674
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400813.53623819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48746685
PAW double counting = 61551.21340971 -59927.88172548
entropy T*S EENTRO = 0.00457013
eigenvalues EBANDS = -2304.16415049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36966123 eV
energy without entropy = -413.37423136 energy(sigma->0) = -413.37118460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15878
total energy-change (2. order) :-0.4408032E-01 (-0.5953382E-02)
number of electron 674.0000009 magnetization 11.6407119
augmentation part 200.1497924 magnetization 9.4763102
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.606662 electrons x Angstroem
Tr[quadrupol] -14419.584570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010767 eV
added-field ion interaction -14.363013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67609E+00 rms(broyden)= 0.67604E+00
rms(prec ) = 0.76148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
14.3295 3.8674 3.8674 1.4334 1.4334 1.6036 1.6036 1.3134 1.3134 0.6741
0.6741 0.7995 0.7995 0.6799 0.6799 0.4692 0.4692 0.5845 0.5716 0.4530
0.4530 0.4927 0.0173 0.3702 0.3702 0.3275 0.1410 0.2880 0.2724 0.2724
0.2629 0.2451 0.2242 0.2141 0.1608 0.1641 0.1791 0.1844 0.1844 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27844574
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400817.68923429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11940983
PAW double counting = 61594.12249369 -59970.91408394
entropy T*S EENTRO = -0.00143737
eigenvalues EBANDS = -2302.71189471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41374155 eV
energy without entropy = -413.41230418 energy(sigma->0) = -413.41326243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17813
total energy-change (2. order) :-0.1394188E+01 (-0.3533532E-01)
number of electron 674.0000009 magnetization 11.6403955
augmentation part 200.3603501 magnetization 8.8291735
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.625670 electrons x Angstroem
Tr[quadrupol] -14416.010316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011452 eV
added-field ion interaction -14.813020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15394E+01 rms(broyden)= 0.15394E+01
rms(prec ) = 0.20964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
14.0334 3.9808 3.9808 1.4399 1.4399 1.6556 1.6556 1.3124 1.3124 0.6638
0.6638 0.8070 0.8070 0.6851 0.6851 0.4958 0.4958 0.5837 0.5636 0.4566
0.4566 0.0172 0.4357 0.3807 0.3807 0.3567 0.2989 0.2788 0.2663 0.2663
0.1401 0.1512 0.1512 0.2408 0.2241 0.2134 0.1722 0.1850 0.1850 0.1812
0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82775345
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400734.83117106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84755009
PAW double counting = 61667.24170011 -60044.74790188
entropy T*S EENTRO = -0.00895572
eigenvalues EBANDS = -2385.51946420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80792971 eV
energy without entropy = -414.79897399 energy(sigma->0) = -414.80494447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13038
total energy-change (2. order) : 0.1232681E+01 (-0.1054845E-02)
number of electron 674.0000009 magnetization 10.6691355
augmentation part 200.3362755 magnetization 7.8221900
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.621794 electrons x Angstroem
Tr[quadrupol] -14416.166604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011311 eV
added-field ion interaction -12.866050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14735E+01 rms(broyden)= 0.14735E+01
rms(prec ) = 0.20083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
14.4013 4.0710 4.0710 1.8704 1.8704 1.4184 1.4184 1.2543 1.2543 0.8497
0.8497 0.6412 0.6412 0.6893 0.6893 0.7755 0.6355 0.6355 0.4535 0.4535
0.5105 0.4980 0.0210 0.3505 0.3505 0.3587 0.3587 0.3049 0.2885 0.1396
0.1562 0.1562 0.2640 0.2609 0.2453 0.2273 0.2273 0.2199 0.1756 0.1827
0.1827 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77486424
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400737.10880009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93086320
PAW double counting = 61685.27784161 -60062.87766357
entropy T*S EENTRO = -0.00948303
eigenvalues EBANDS = -2384.94543067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57524880 eV
energy without entropy = -413.56576577 energy(sigma->0) = -413.57208779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14672
total energy-change (2. order) :-0.1078096E+01 (-0.2392775E-02)
number of electron 674.0000009 magnetization 9.1305575
augmentation part 200.3878429 magnetization 6.6886093
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.700434 electrons x Angstroem
Tr[quadrupol] -14416.007722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014353 eV
added-field ion interaction -14.493255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16897E+01 rms(broyden)= 0.16897E+01
rms(prec ) = 0.23343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
14.8928 4.0819 4.0819 2.0933 2.0933 1.3401 1.3401 1.3886 1.3886 0.6488
0.6488 0.8434 0.8434 0.7512 0.7512 0.7866 0.6233 0.6233 0.4169 0.4169
0.5307 0.4988 0.4189 0.4189 0.0186 0.3621 0.3621 0.3056 0.2938 0.2643
0.2643 0.1419 0.1539 0.2472 0.2421 0.2270 0.2199 0.1966 0.1966 0.1730
0.1882 0.1820 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.14461742
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400720.65920695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27958486
PAW double counting = 61684.77272176 -60062.44889778
entropy T*S EENTRO = -0.00130610
eigenvalues EBANDS = -2400.12341743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65334471 eV
energy without entropy = -414.65203861 energy(sigma->0) = -414.65290934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15316
total energy-change (2. order) :-0.1077396E+01 (-0.3459210E-02)
number of electron 674.0000009 magnetization 8.8488997
augmentation part 200.4378949 magnetization 6.9899039
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.808660 electrons x Angstroem
Tr[quadrupol] -14416.082315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019131 eV
added-field ion interaction -16.732656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19155E+01 rms(broyden)= 0.19155E+01
rms(prec ) = 0.26776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
14.9229 4.0657 4.0657 2.0865 2.0865 1.2435 1.2435 1.3365 1.3365 0.8404
0.8404 0.8351 0.7453 0.7453 0.6448 0.6448 0.6241 0.6241 0.4988 0.4988
0.4148 0.4148 0.3623 0.3623 0.0012 0.1409 0.1409 0.3648 0.3648 0.3016
0.2935 0.2692 0.2692 0.1469 0.1469 0.2473 0.2422 0.2240 0.2147 0.1742
0.1910 0.1882 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.90043874
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400709.10188922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84257427
PAW double counting = 61679.27548415 -60057.01943643
entropy T*S EENTRO = 0.00731902
eigenvalues EBANDS = -2410.01779075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73074072 eV
energy without entropy = -415.73805974 energy(sigma->0) = -415.73318039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.5190368E-02 (-0.1639948E-03)
number of electron 674.0000009 magnetization 8.1776773
augmentation part 200.4366503 magnetization 6.3998023
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.821134 electrons x Angstroem
Tr[quadrupol] -14416.133051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019726 eV
added-field ion interaction -16.990777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19239E+01 rms(broyden)= 0.19239E+01
rms(prec ) = 0.26935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
13.0677 3.2481 3.2481 2.0529 2.0529 1.2253 1.2253 1.0598 1.0598 0.7355
0.7355 0.6346 0.6346 0.2846 0.2846 0.7001 0.6335 0.6335 0.5428 0.4525
0.4525 0.4495 0.0026 0.3335 0.3335 0.3084 0.2929 0.2661 0.2661 0.1430
0.1468 0.1595 0.2508 0.2137 0.2137 0.2238 0.2098 0.1734 0.1813 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.64172291
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400708.61976126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86309003
PAW double counting = 61682.98773970 -60060.75777233
entropy T*S EENTRO = 0.00713300
eigenvalues EBANDS = -2410.24064265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73593109 eV
energy without entropy = -415.74306409 energy(sigma->0) = -415.73830875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15370
total energy-change (2. order) :-0.1482157E+01 (-0.2759967E-02)
number of electron 674.0000009 magnetization 8.2297042
augmentation part 200.4674572 magnetization 6.8371558
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.895258 electrons x Angstroem
Tr[quadrupol] -14415.868893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023448 eV
added-field ion interaction -18.524529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21450E+01 rms(broyden)= 0.21450E+01
rms(prec ) = 0.30265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
13.0704 3.3066 3.3066 2.0577 2.0577 1.0837 1.0837 1.2121 1.2121 0.7269
0.7269 0.2918 0.2918 0.6305 0.6305 0.7014 0.6367 0.6367 0.5426 0.4524
0.4524 0.0133 0.4543 0.3342 0.3342 0.1871 0.1871 0.3168 0.2947 0.2650
0.2650 0.1494 0.1494 0.2548 0.2295 0.2180 0.2005 0.2005 0.1767 0.1813
0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.10424884
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400694.95139868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25702149
PAW double counting = 61690.43908318 -60068.21840365
entropy T*S EENTRO = 0.01154221
eigenvalues EBANDS = -2423.24274137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21808848 eV
energy without entropy = -417.22963069 energy(sigma->0) = -417.22193588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) : 0.1143991E+00 (-0.1028308E-03)
number of electron 674.0000009 magnetization 8.0389731
augmentation part 200.4570253 magnetization 6.6001964
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.884449 electrons x Angstroem
Tr[quadrupol] -14415.918105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022885 eV
added-field ion interaction -18.300863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21064E+01 rms(broyden)= 0.21064E+01
rms(prec ) = 0.29712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
13.0739 3.3232 3.3232 2.0591 2.0591 1.1000 1.1000 1.1481 1.1481 0.6886
0.6886 0.7061 0.7061 0.6304 0.6304 0.7027 0.6207 0.6207 0.4942 0.4942
0.5428 0.0253 0.4526 0.0896 0.2745 0.2745 0.3246 0.3246 0.3106 0.3106
0.2653 0.2653 0.2403 0.2403 0.1487 0.1521 0.1662 0.2178 0.2074 0.1878
0.1878 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.32847772
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400696.75237079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21440148
PAW double counting = 61697.71310028 -60075.53536242
entropy T*S EENTRO = 0.01058143
eigenvalues EBANDS = -2421.46507659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10368937 eV
energy without entropy = -417.11427080 energy(sigma->0) = -417.10721651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13741
total energy-change (2. order) : 0.3897457E+00 (-0.8495132E-03)
number of electron 674.0000009 magnetization 6.2586527
augmentation part 200.4256872 magnetization 4.7828901
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.857788 electrons x Angstroem
Tr[quadrupol] -14416.180044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021526 eV
added-field ion interaction -17.749206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19637E+01 rms(broyden)= 0.19637E+01
rms(prec ) = 0.27711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
13.8537 3.3972 3.3972 2.0932 2.0932 1.3818 1.3818 1.1795 1.1795 0.9862
0.9862 0.6067 0.6067 0.6553 0.6553 0.7411 0.5892 0.5892 0.5868 0.4914
0.4914 0.4590 0.3237 0.3237 0.0306 0.3378 0.3378 0.0939 0.3058 0.2998
0.2625 0.2625 0.2460 0.2460 0.1460 0.1595 0.1595 0.2182 0.2072 0.1938
0.1938 0.1813 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.88149307
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400701.42976785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05225087
PAW double counting = 61719.90924290 -60097.85518273
entropy T*S EENTRO = 0.00730040
eigenvalues EBANDS = -2416.66183982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71394367 eV
energy without entropy = -416.72124408 energy(sigma->0) = -416.71637714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15978
total energy-change (2. order) :-0.3341928E+00 (-0.3360655E-02)
number of electron 674.0000009 magnetization 4.9944441
augmentation part 200.3822109 magnetization 4.0135272
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.879146 electrons x Angstroem
Tr[quadrupol] -14416.871313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022611 eV
added-field ion interaction -18.191140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17936E+01 rms(broyden)= 0.17936E+01
rms(prec ) = 0.25496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
15.7037 3.5085 3.5085 2.0806 2.0806 1.8339 1.8339 1.2189 1.2189 1.0389
1.0389 0.7057 0.7057 0.7283 0.5630 0.5630 0.5990 0.5990 0.5838 0.4906
0.4906 0.3694 0.3694 0.4497 0.0527 0.0527 0.3899 0.3120 0.3120 0.2994
0.2630 0.2630 0.2518 0.2518 0.1465 0.1544 0.1645 0.1813 0.1867 0.1867
0.2072 0.2114 0.2114 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.43847383
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400708.15875393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17260314
PAW double counting = 61749.49594687 -60127.61761682
entropy T*S EENTRO = 0.00068166
eigenvalues EBANDS = -2408.76203072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04813647 eV
energy without entropy = -417.04881813 energy(sigma->0) = -417.04836369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15039
total energy-change (2. order) :-0.2757286E+00 (-0.2016799E-02)
number of electron 674.0000009 magnetization 4.2550669
augmentation part 200.3712225 magnetization 3.6964602
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.890898 electrons x Angstroem
Tr[quadrupol] -14417.087979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023220 eV
added-field ion interaction -18.434312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17145E+01 rms(broyden)= 0.17145E+01
rms(prec ) = 0.24511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
10.0584 3.8199 3.8199 1.9428 1.9428 1.7224 1.0944 1.0944 0.9214 0.9214
0.6587 0.6587 0.7035 0.5458 0.5458 0.4729 0.4729 0.5655 0.5257 0.5257
0.0553 0.0553 0.3719 0.3719 0.3199 0.3199 0.2988 0.2573 0.2573 0.1485
0.1485 0.2464 0.1643 0.1791 0.1835 0.2186 0.2186 0.2003 0.2003 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.19469344
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400707.23225747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69121209
PAW double counting = 61749.09869731 -60127.20802375
entropy T*S EENTRO = -0.00394271
eigenvalues EBANDS = -2409.24680351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32386509 eV
energy without entropy = -417.31992238 energy(sigma->0) = -417.32255085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15934
total energy-change (2. order) : 0.7060151E+00 (-0.3031828E-02)
number of electron 674.0000009 magnetization 2.7313968
augmentation part 200.2853498 magnetization 2.3452764
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.791916 electrons x Angstroem
Tr[quadrupol] -14417.137809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018347 eV
added-field ion interaction -16.386200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13631E+01 rms(broyden)= 0.13631E+01
rms(prec ) = 0.19494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
10.7838 3.9792 3.9792 1.9390 1.9390 1.8033 1.0187 1.0187 0.9802 0.9802
0.6939 0.6939 0.5750 0.5750 0.4584 0.4584 0.5869 0.5869 0.5982 0.5982
0.0571 0.0571 0.3921 0.3515 0.3241 0.3241 0.3241 0.2743 0.2593 0.2593
0.1490 0.1490 0.2530 0.1645 0.1805 0.1836 0.1984 0.1984 0.2159 0.2159
0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.24767847
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400710.58091004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48823440
PAW double counting = 61771.77142957 -60149.94568507
entropy T*S EENTRO = 0.00281285
eigenvalues EBANDS = -2406.98396972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61785004 eV
energy without entropy = -416.62066289 energy(sigma->0) = -416.61878765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15006
total energy-change (2. order) :-0.5890142E+00 (-0.1862390E-02)
number of electron 674.0000009 magnetization 1.7383117
augmentation part 200.3240774 magnetization 1.7305134
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.798640 electrons x Angstroem
Tr[quadrupol] -14417.020681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018660 eV
added-field ion interaction -14.142494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14001E+01 rms(broyden)= 0.14001E+01
rms(prec ) = 0.20101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
10.9188 4.3609 4.3609 2.0199 2.0199 1.8216 0.9814 0.9814 1.0282 1.0282
0.7830 0.7830 0.4927 0.4927 0.5736 0.5736 0.6348 0.5870 0.5870 0.5598
0.0582 0.0582 0.4043 0.4043 0.3589 0.3589 0.3180 0.3180 0.1489 0.1489
0.1652 0.2606 0.2606 0.2574 0.2574 0.1785 0.1835 0.1980 0.1980 0.2205
0.2205 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.49107207
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400698.28674382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94451017
PAW double counting = 61764.06537399 -60142.34185884
entropy T*S EENTRO = -0.00373715
eigenvalues EBANDS = -2421.45804017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20686423 eV
energy without entropy = -417.20312709 energy(sigma->0) = -417.20561852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15361
total energy-change (2. order) : 0.8086367E-01 (-0.2330961E-02)
number of electron 674.0000009 magnetization 1.5826818
augmentation part 200.3073041 magnetization 1.7989349
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.734207 electrons x Angstroem
Tr[quadrupol] -14416.728028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015770 eV
added-field ion interaction -13.001489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12170E+01 rms(broyden)= 0.12170E+01
rms(prec ) = 0.17491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
11.0854 4.5374 4.5374 2.0573 2.0573 1.7755 0.9653 0.9653 1.1287 1.1287
0.8981 0.8981 0.7729 0.6426 0.6426 0.5298 0.5298 0.4882 0.4882 0.5463
0.4918 0.4918 0.0626 0.0626 0.3594 0.3594 0.3198 0.3198 0.3043 0.2605
0.2605 0.2567 0.2554 0.1490 0.1490 0.1648 0.1826 0.1794 0.2066 0.2066
0.2199 0.2061 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.63496592
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400688.34464784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60021784
PAW double counting = 61773.18673859 -60151.58937415
entropy T*S EENTRO = -0.00626741
eigenvalues EBANDS = -2431.99019301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12600056 eV
energy without entropy = -417.11973315 energy(sigma->0) = -417.12391142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16538
total energy-change (2. order) : 0.4827134E+00 (-0.4310869E-02)
number of electron 674.0000009 magnetization 0.7391501
augmentation part 200.2670732 magnetization 1.1541103
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.582987 electrons x Angstroem
Tr[quadrupol] -14416.036215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009943 eV
added-field ion interaction -10.323662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90305E+00 rms(broyden)= 0.90305E+00
rms(prec ) = 0.12806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
11.4305 4.5805 4.5805 2.0634 2.0634 1.8340 1.1810 1.1810 1.0042 1.0042
0.9062 0.9062 0.7354 0.6526 0.6526 0.5256 0.5256 0.4898 0.4898 0.5201
0.5201 0.0612 0.0612 0.5109 0.3781 0.3352 0.3352 0.3293 0.3293 0.1496
0.1496 0.2612 0.2612 0.2717 0.2637 0.1665 0.1790 0.1836 0.1983 0.1983
0.2168 0.2168 0.2190 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31862028
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400677.33423422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46410917
PAW double counting = 61788.09932408 -60166.58760020
entropy T*S EENTRO = 0.00053831
eigenvalues EBANDS = -2444.98660411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64328719 eV
energy without entropy = -416.64382550 energy(sigma->0) = -416.64346663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14848
total energy-change (2. order) :-0.1351854E+00 (-0.1777165E-02)
number of electron 674.0000009 magnetization -0.0944929
augmentation part 200.2589431 magnetization 0.5130886
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.546299 electrons x Angstroem
Tr[quadrupol] -14415.970944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008731 eV
added-field ion interaction -9.673974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78518E+00 rms(broyden)= 0.78518E+00
rms(prec ) = 0.11088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
7.9966 3.6277 3.6277 2.3959 2.3959 1.2393 1.2393 0.8743 0.8743 0.8989
0.8989 0.6055 0.6055 0.7136 0.7136 0.6280 0.6280 0.5103 0.5103 0.5703
0.0514 0.0514 0.4350 0.3871 0.3871 0.3106 0.2895 0.2575 0.2575 0.1492
0.1492 0.1640 0.1868 0.1921 0.1921 0.2218 0.2218 0.2156 0.2545 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96952050
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400673.76287807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11682273
PAW double counting = 61795.03557817 -60173.63867097
entropy T*S EENTRO = 0.00386999
eigenvalues EBANDS = -2448.88527444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77847258 eV
energy without entropy = -416.78234258 energy(sigma->0) = -416.77976258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13463
total energy-change (2. order) :-0.1352239E+00 (-0.7990110E-03)
number of electron 674.0000009 magnetization -0.9216076
augmentation part 200.2706645 magnetization -0.1591808
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.526650 electrons x Angstroem
Tr[quadrupol] -14415.980207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008114 eV
added-field ion interaction -6.183375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72518E+00 rms(broyden)= 0.72518E+00
rms(prec ) = 0.10221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
7.9848 3.6262 3.6262 2.3448 2.3448 1.3180 1.3180 0.9272 0.9272 0.9196
0.9196 0.7935 0.7935 0.6888 0.6888 0.5200 0.5200 0.5742 0.5742 0.5677
0.0483 0.0483 0.4458 0.4458 0.4551 0.3227 0.3227 0.2895 0.2642 0.2642
0.1493 0.1493 0.1647 0.2551 0.1916 0.1916 0.1854 0.2203 0.2203 0.2140
0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46073611
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400665.81297429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85412861
PAW double counting = 61790.95947267 -60169.56944614
entropy T*S EENTRO = 0.00708111
eigenvalues EBANDS = -2460.19525404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91369646 eV
energy without entropy = -416.92077757 energy(sigma->0) = -416.91605683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12952
total energy-change (2. order) :-0.2726678E+00 (-0.6687876E-03)
number of electron 674.0000009 magnetization -1.4656901
augmentation part 200.2870365 magnetization -0.5266834
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.544011 electrons x Angstroem
Tr[quadrupol] -14415.858805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008658 eV
added-field ion interaction -4.764090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77384E+00 rms(broyden)= 0.77384E+00
rms(prec ) = 0.11010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
7.9874 3.9021 3.9021 2.5169 2.5169 1.6177 1.6177 0.9279 0.9279 0.8357
0.8357 0.8241 0.8241 0.6841 0.6841 0.5585 0.5585 0.5123 0.5123 0.5659
0.5088 0.5088 0.0525 0.0525 0.4740 0.3758 0.3165 0.2923 0.2600 0.2600
0.2698 0.2570 0.1494 0.1494 0.1622 0.2213 0.2213 0.2197 0.1832 0.1908
0.1908 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87947710
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400658.33557421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64954924
PAW double counting = 61778.64934407 -60157.21571094
entropy T*S EENTRO = 0.00811066
eigenvalues EBANDS = -2469.20411964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18636422 eV
energy without entropy = -417.19447488 energy(sigma->0) = -417.18906777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15229
total energy-change (2. order) : 0.4807800E-01 (-0.2136535E-02)
number of electron 674.0000009 magnetization -1.8140469
augmentation part 200.2593146 magnetization -0.8385513
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.465117 electrons x Angstroem
Tr[quadrupol] -14415.521452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006329 eV
added-field ion interaction -2.685455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59247E+00 rms(broyden)= 0.59247E+00
rms(prec ) = 0.83795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
8.0028 4.1481 4.1481 2.5537 2.5537 1.8714 1.8714 0.9279 0.9279 0.9160
0.9160 0.8306 0.8306 0.6818 0.6818 0.5648 0.5648 0.4959 0.4959 0.6071
0.6071 0.5658 0.0498 0.0498 0.4426 0.4426 0.3164 0.3164 0.2555 0.2555
0.2824 0.1487 0.1487 0.2661 0.2539 0.1642 0.2213 0.2213 0.2209 0.1791
0.1920 0.1920 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96044177
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400653.32102060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46514652
PAW double counting = 61791.56315486 -60170.17039860
entropy T*S EENTRO = 0.01184251
eigenvalues EBANDS = -2476.03001218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13828622 eV
energy without entropy = -417.15012873 energy(sigma->0) = -417.14223372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14829
total energy-change (2. order) :-0.1070330E+00 (-0.1303250E-02)
number of electron 674.0000009 magnetization -1.8386584
augmentation part 200.2255556 magnetization -0.8845771
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.408414 electrons x Angstroem
Tr[quadrupol] -14415.318805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction -2.358069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44673E+00 rms(broyden)= 0.44673E+00
rms(prec ) = 0.61499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
7.9690 4.4503 4.4503 2.4704 2.4704 1.9515 1.9515 0.9371 0.9371 0.9772
0.9772 0.8264 0.8264 0.6783 0.6783 0.5634 0.5634 0.4932 0.4932 0.5880
0.5880 0.5602 0.4535 0.4150 0.0401 0.0401 0.3157 0.3157 0.2404 0.2404
0.2741 0.2741 0.1478 0.1478 0.1619 0.2314 0.2314 0.2435 0.1795 0.1913
0.1913 0.2123 0.2123 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28927684
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400651.68843349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17499920
PAW double counting = 61814.57136197 -60193.26989392
entropy T*S EENTRO = 0.01179949
eigenvalues EBANDS = -2477.71698879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24531919 eV
energy without entropy = -417.25711868 energy(sigma->0) = -417.24925235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.1096795E+00 (-0.5231006E-04)
number of electron 674.0000009 magnetization -0.9627185
augmentation part 200.2243851 magnetization -0.0137013
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.419661 electrons x Angstroem
Tr[quadrupol] -14415.157013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005152 eV
added-field ion interaction -4.927219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45267E+00 rms(broyden)= 0.45267E+00
rms(prec ) = 0.62523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
8.0419 2.1497 2.1497 1.8372 1.8372 1.3793 1.3793 1.0242 1.0242 0.9450
0.7935 0.7935 0.5603 0.5603 0.3927 0.3927 0.5849 0.5849 0.5446 0.5446
0.4194 0.4194 0.0815 0.3320 0.3320 0.2697 0.2697 0.2892 0.2892 0.2642
0.1470 0.1545 0.1623 0.1813 0.1813 0.1871 0.2015 0.2116 0.2409 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71985390
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400651.95105736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05627306
PAW double counting = 61813.73932634 -60192.43785316
entropy T*S EENTRO = 0.01146225
eigenvalues EBANDS = -2474.87556324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35499870 eV
energy without entropy = -417.36646095 energy(sigma->0) = -417.35881945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17663
total energy-change (2. order) : 0.1547416E+00 (-0.6179919E-02)
number of electron 674.0000009 magnetization -1.1554288
augmentation part 200.1685757 magnetization -0.6269903
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.293522 electrons x Angstroem
Tr[quadrupol] -14415.349162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002520 eV
added-field ion interaction -4.321985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22059E+00 rms(broyden)= 0.22056E+00
rms(prec ) = 0.22529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
7.9042 2.2628 2.2628 1.7346 1.7346 1.3647 1.3647 1.0159 1.0159 0.9266
0.8192 0.8192 0.1298 0.5411 0.5411 0.4123 0.4123 0.5639 0.5639 0.5575
0.5575 0.4240 0.4240 0.0945 0.3344 0.3344 0.2454 0.2454 0.2872 0.2872
0.2612 0.1489 0.1504 0.2387 0.2264 0.1645 0.1835 0.1835 0.1860 0.2019
0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32771949
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400665.76548692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12528198
PAW double counting = 61853.47492689 -60232.33319380
entropy T*S EENTRO = 0.00325534
eigenvalues EBANDS = -2461.41531958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20025709 eV
energy without entropy = -417.20351244 energy(sigma->0) = -417.20134221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) : 0.9834911E-01 (-0.1056284E-03)
number of electron 674.0000009 magnetization -1.2307479
augmentation part 200.1690140 magnetization -0.6548182
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.294152 electrons x Angstroem
Tr[quadrupol] -14415.369021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002531 eV
added-field ion interaction -4.331266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22738E+00 rms(broyden)= 0.22738E+00
rms(prec ) = 0.23241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
8.4350 2.1833 2.1833 1.7413 1.7413 1.3890 1.3890 1.0618 1.0618 0.9395
0.8023 0.8023 0.1730 0.5324 0.5324 0.4449 0.4449 0.5755 0.5755 0.5569
0.5569 0.4640 0.0444 0.4250 0.3334 0.3334 0.1144 0.3005 0.3005 0.2442
0.2442 0.2609 0.1506 0.1506 0.2417 0.1618 0.2196 0.2110 0.2110 0.1771
0.1873 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31842821
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400665.13392644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22133589
PAW double counting = 61853.85737433 -60232.73031376
entropy T*S EENTRO = 0.00386019
eigenvalues EBANDS = -2462.02122591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10190798 eV
energy without entropy = -417.10576817 energy(sigma->0) = -417.10319471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2351027E-02 (-0.1769456E-04)
number of electron 674.0000009 magnetization -1.2183051
augmentation part 200.1701180 magnetization -0.6215098
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.293973 electrons x Angstroem
Tr[quadrupol] -14415.362168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002528 eV
added-field ion interaction -4.328629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22963E+00 rms(broyden)= 0.22963E+00
rms(prec ) = 0.23475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
8.4797 2.0966 2.0966 1.7416 1.7416 1.3682 1.3682 1.0325 1.0325 0.9784
0.3180 0.3180 0.7980 0.7980 0.6308 0.6308 0.4961 0.4961 0.5319 0.5319
0.4855 0.4855 0.4892 0.4528 0.0889 0.3331 0.3331 0.3209 0.3209 0.2489
0.2489 0.1462 0.1595 0.1595 0.1650 0.1830 0.1947 0.1947 0.2623 0.2142
0.2277 0.2277 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32106779
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400664.70932367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21815530
PAW double counting = 61853.64185811 -60232.51547452
entropy T*S EENTRO = 0.00416517
eigenvalues EBANDS = -2462.44726670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10425901 eV
energy without entropy = -417.10842418 energy(sigma->0) = -417.10564740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.1179277E-01 (-0.1343261E-04)
number of electron 674.0000009 magnetization -1.0985481
augmentation part 200.1721172 magnetization -0.5092010
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.292865 electrons x Angstroem
Tr[quadrupol] -14415.326926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction -4.312321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22324E+00 rms(broyden)= 0.22324E+00
rms(prec ) = 0.22798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
8.5229 2.2306 2.2306 1.5115 1.5115 1.5112 1.5112 1.0646 1.0646 1.1410
0.9293 0.9293 0.8747 0.8747 0.4997 0.4997 0.5466 0.5466 0.5738 0.5738
0.4978 0.4978 0.4163 0.4163 0.0806 0.3365 0.3365 0.2581 0.2581 0.3046
0.2840 0.2538 0.2439 0.2439 0.1474 0.1474 0.1657 0.1657 0.1652 0.1949
0.1949 0.1866 0.2322 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33739482
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400663.92122867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20363704
PAW double counting = 61852.35807305 -60231.22690318
entropy T*S EENTRO = 0.00409161
eigenvalues EBANDS = -2463.25367597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11605177 eV
energy without entropy = -417.12014339 energy(sigma->0) = -417.11741564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14707
total energy-change (2. order) :-0.7413360E-01 (-0.2042721E-03)
number of electron 674.0000009 magnetization -0.4255835
augmentation part 200.1752237 magnetization 0.1125218
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.290605 electrons x Angstroem
Tr[quadrupol] -14415.183991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002471 eV
added-field ion interaction -4.279046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20054E+00 rms(broyden)= 0.20054E+00
rms(prec ) = 0.20472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
3.6696 3.6696 1.6454 1.6454 1.9240 1.9240 0.9478 0.9478 0.9879 0.9879
1.0245 0.8021 0.8021 0.6618 0.6618 0.4848 0.4848 0.5184 0.5184 0.4678
0.0671 0.4069 0.2996 0.2996 0.3102 0.3102 0.3192 0.2414 0.2414 0.1485
0.1640 0.1640 0.1659 0.2874 0.2716 0.1938 0.2509 0.2390 0.2077 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37070889
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400661.13916951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11351539
PAW double counting = 61851.14876772 -60230.00611693
entropy T*S EENTRO = 0.00332754
eigenvalues EBANDS = -2466.06377797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19018537 eV
energy without entropy = -417.19351292 energy(sigma->0) = -417.19129455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17621
total energy-change (2. order) : 0.2680043E-01 (-0.2215434E-02)
number of electron 674.0000009 magnetization -0.7033232
augmentation part 200.1886486 magnetization -0.3841210
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.276597 electrons x Angstroem
Tr[quadrupol] -14414.523195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002238 eV
added-field ion interaction -6.548559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11878E+00 rms(broyden)= 0.11877E+00
rms(prec ) = 0.12886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
3.7872 3.7872 1.6570 1.6570 1.9193 1.9193 0.9677 0.9677 0.9682 0.9682
0.9753 0.9753 0.6955 0.6955 0.6192 0.6192 0.4907 0.4907 0.5091 0.5091
0.4397 0.0678 0.3208 0.3208 0.3167 0.3167 0.3193 0.2449 0.2449 0.1485
0.1629 0.1629 0.1655 0.2790 0.2790 0.1873 0.2010 0.2197 0.2197 0.2519
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.10142777
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400652.72498210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12154075
PAW double counting = 61830.74666502 -60209.46011675
entropy T*S EENTRO = 0.00216527
eigenvalues EBANDS = -2472.33264442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16338495 eV
energy without entropy = -417.16555021 energy(sigma->0) = -417.16410670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15106
total energy-change (2. order) :-0.4374800E-01 (-0.2661079E-03)
number of electron 674.0000009 magnetization -0.8484912
augmentation part 200.1933914 magnetization -0.4563035
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.267904 electrons x Angstroem
Tr[quadrupol] -14414.349351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002100 eV
added-field ion interaction -7.142084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11651E+00 rms(broyden)= 0.11651E+00
rms(prec ) = 0.12234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
3.8506 3.8506 1.8792 1.8792 1.7977 1.7977 1.2336 1.0609 1.0609 1.0589
0.9152 0.9152 0.7004 0.7004 0.6307 0.6307 0.4883 0.4883 0.5021 0.5021
0.5035 0.0672 0.4117 0.3248 0.3248 0.3522 0.3210 0.3024 0.2456 0.2456
0.1480 0.1624 0.1624 0.1677 0.1850 0.1850 0.2710 0.2570 0.2257 0.2257
0.2309 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50804145
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400649.53256785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07673989
PAW double counting = 61828.49710858 -60207.21146405
entropy T*S EENTRO = 0.00233344
eigenvalues EBANDS = -2474.92988392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20713294 eV
energy without entropy = -417.20946639 energy(sigma->0) = -417.20791076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15149
total energy-change (2. order) :-0.9046472E-01 (-0.3034269E-03)
number of electron 674.0000009 magnetization -0.9746344
augmentation part 200.1928857 magnetization -0.5577513
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.265113 electrons x Angstroem
Tr[quadrupol] -14414.212795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002056 eV
added-field ion interaction -7.858655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12143E+00 rms(broyden)= 0.12143E+00
rms(prec ) = 0.12445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
4.8133 3.4654 1.9056 1.9056 2.0133 2.0133 1.2862 1.0885 1.0885 0.9233
0.9233 0.9890 0.7461 0.7461 0.6415 0.6415 0.4931 0.4931 0.5947 0.5157
0.5157 0.4585 0.0664 0.3406 0.3406 0.3195 0.3155 0.3155 0.3012 0.2411
0.2411 0.2782 0.1473 0.1641 0.1641 0.1639 0.1844 0.1946 0.2126 0.2126
0.2474 0.2474 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79151402
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400647.12782110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97799687
PAW double counting = 61830.12693127 -60208.84618166
entropy T*S EENTRO = 0.00261459
eigenvalues EBANDS = -2476.60521115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29759766 eV
energy without entropy = -417.30021225 energy(sigma->0) = -417.29846919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14174
total energy-change (2. order) :-0.7239745E-01 (-0.1724657E-03)
number of electron 674.0000009 magnetization -0.8260484
augmentation part 200.1952039 magnetization -0.4166916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.270940 electrons x Angstroem
Tr[quadrupol] -14413.975448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction -10.456539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10093E+00 rms(broyden)= 0.10093E+00
rms(prec ) = 0.10260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
5.3465 3.0154 1.9349 1.9349 2.0535 2.0535 1.2943 1.0831 1.0831 0.9134
0.9134 0.9289 0.8390 0.8390 0.6557 0.6557 0.4942 0.4942 0.6142 0.5268
0.5268 0.5295 0.4439 0.0628 0.3412 0.3412 0.3341 0.3255 0.3027 0.2539
0.2539 0.1505 0.1609 0.1609 0.1687 0.1687 0.2756 0.2756 0.1913 0.2102
0.2102 0.2492 0.2492 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19353852
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400645.58741269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89860419
PAW double counting = 61825.78896921 -60204.49006795
entropy T*S EENTRO = 0.00254092
eigenvalues EBANDS = -2475.55872680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36999511 eV
energy without entropy = -417.37253603 energy(sigma->0) = -417.37084208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13247
total energy-change (2. order) :-0.4992229E-01 (-0.9039863E-04)
number of electron 674.0000009 magnetization -0.2808309
augmentation part 200.1952576 magnetization 0.0686197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.265598 electrons x Angstroem
Tr[quadrupol] -14413.915934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002064 eV
added-field ion interaction -8.665502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84137E-01 rms(broyden)= 0.84137E-01
rms(prec ) = 0.85748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.9227 2.3477 1.7495 1.7495 1.6911 1.6911 1.5243 0.9199 0.9199 0.9388
0.9388 0.8453 0.8453 0.6776 0.6776 0.5564 0.5564 0.4758 0.4758 0.5424
0.5011 0.5011 0.0547 0.3417 0.3417 0.2261 0.2261 0.1602 0.1602 0.1650
0.1856 0.1989 0.1989 0.3100 0.2047 0.2236 0.2893 0.2822 0.2505 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98465993
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400643.48553598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84575553
PAW double counting = 61823.72919929 -60202.40662615
entropy T*S EENTRO = 0.00214051
eigenvalues EBANDS = -2479.47207003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41991740 eV
energy without entropy = -417.42205790 energy(sigma->0) = -417.42063090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15037
total energy-change (2. order) :-0.2974386E-01 (-0.2551553E-03)
number of electron 674.0000009 magnetization -0.3351239
augmentation part 200.1951053 magnetization -0.1495825
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.260317 electrons x Angstroem
Tr[quadrupol] -14413.835361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001982 eV
added-field ion interaction -7.716487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53422E-01 rms(broyden)= 0.53420E-01
rms(prec ) = 0.55129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7050
3.2013 2.4446 1.7657 1.7657 1.7733 1.7733 1.5026 0.9375 0.9375 0.9462
0.9462 0.8138 0.8138 0.6810 0.6810 0.0548 0.5502 0.5502 0.4491 0.4491
0.5397 0.5397 0.4878 0.3364 0.3364 0.2284 0.2284 0.1607 0.1607 0.1650
0.1764 0.2049 0.2049 0.3161 0.3019 0.2810 0.2810 0.2033 0.2253 0.2368
0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93375587
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400643.20719711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83195644
PAW double counting = 61820.92369446 -60199.57717813
entropy T*S EENTRO = 0.00129261
eigenvalues EBANDS = -2480.73854490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44966126 eV
energy without entropy = -417.45095387 energy(sigma->0) = -417.45009213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.3465336E-01 (-0.3198429E-04)
number of electron 674.0000009 magnetization -0.2364693
augmentation part 200.1977918 magnetization -0.0526205
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.259243 electrons x Angstroem
Tr[quadrupol] -14413.779389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction -7.684678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43898E-01 rms(broyden)= 0.43898E-01
rms(prec ) = 0.45593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
3.3998 2.4373 1.8015 1.8015 1.7686 1.7686 1.5060 1.0853 1.0853 0.9457
0.9457 0.7885 0.7885 0.6789 0.6789 0.5937 0.5937 0.4699 0.4699 0.5395
0.5131 0.5131 0.4567 0.0549 0.3427 0.3427 0.2352 0.2352 0.3019 0.3019
0.2843 0.2555 0.2338 0.2338 0.2266 0.2166 0.2006 0.1618 0.1618 0.1751
0.1751 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96558135
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400641.71936579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79250410
PAW double counting = 61819.13452768 -60197.78207338
entropy T*S EENTRO = 0.00118405
eigenvalues EBANDS = -2482.25923213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48431462 eV
energy without entropy = -417.48549867 energy(sigma->0) = -417.48470930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.3618256E-01 (-0.5342388E-04)
number of electron 674.0000009 magnetization -0.1186562
augmentation part 200.2019223 magnetization 0.0220124
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.258288 electrons x Angstroem
Tr[quadrupol] -14413.674115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -8.426980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31341E-01 rms(broyden)= 0.31341E-01
rms(prec ) = 0.33995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
4.2235 2.4544 2.0751 2.0751 1.8119 1.8119 1.6147 1.1877 1.1877 0.9106
0.9106 0.7951 0.7951 0.7046 0.7046 0.6879 0.6879 0.4810 0.4810 0.5321
0.5103 0.5103 0.4565 0.0590 0.3788 0.3384 0.3384 0.2371 0.2371 0.2997
0.2997 0.1514 0.1665 0.1665 0.1891 0.1792 0.1792 0.2562 0.2562 0.2148
0.2150 0.2384 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22329383
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400640.43822763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75567717
PAW double counting = 61814.95880197 -60193.59277059
entropy T*S EENTRO = 0.00119062
eigenvalues EBANDS = -2482.81102206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52049718 eV
energy without entropy = -417.52168780 energy(sigma->0) = -417.52089405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13706
total energy-change (2. order) :-0.4792563E-01 (-0.1294027E-03)
number of electron 674.0000009 magnetization 0.0533894
augmentation part 200.2065552 magnetization 0.1428718
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.253924 electrons x Angstroem
Tr[quadrupol] -14413.518582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -9.042211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20078E-01 rms(broyden)= 0.20077E-01
rms(prec ) = 0.24024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
4.3996 2.5671 1.8805 1.8805 1.9272 1.9272 1.8657 1.1579 1.1579 1.1537
0.8619 0.8619 0.7238 0.7238 0.8195 0.6888 0.6888 0.4925 0.4925 0.5501
0.5291 0.5291 0.4570 0.0583 0.3769 0.3769 0.2514 0.2514 0.3230 0.3167
0.2961 0.2830 0.2830 0.1527 0.1668 0.1668 0.1756 0.1756 0.2559 0.1921
0.2301 0.2301 0.2134 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60812805
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400638.21202851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71057502
PAW double counting = 61810.02908773 -60188.64385538
entropy T*S EENTRO = 0.00121300
eigenvalues EBANDS = -2484.44410223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56842280 eV
energy without entropy = -417.56963580 energy(sigma->0) = -417.56882714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12621
total energy-change (2. order) :-0.2079617E-01 (-0.7621211E-04)
number of electron 674.0000009 magnetization 0.0986382
augmentation part 200.2056470 magnetization 0.1276262
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.253513 electrons x Angstroem
Tr[quadrupol] -14413.464605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -9.027597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15996E-01 rms(broyden)= 0.15995E-01
rms(prec ) = 0.20441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
3.2536 3.2536 2.4059 1.7288 1.7288 1.4562 1.4562 1.5624 1.0440 1.0440
0.8033 0.8033 0.7875 0.7875 0.0387 0.5756 0.5756 0.6198 0.5685 0.5011
0.5011 0.5205 0.4615 0.4163 0.2758 0.2758 0.3142 0.3142 0.3097 0.1638
0.1651 0.1795 0.1795 0.2023 0.2023 0.2222 0.2873 0.2435 0.2664 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62274773
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400637.71223449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69186049
PAW double counting = 61809.18681354 -60187.79143083
entropy T*S EENTRO = 0.00123125
eigenvalues EBANDS = -2484.97076617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58921897 eV
energy without entropy = -417.59045022 energy(sigma->0) = -417.58962939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1797567E-01 (-0.3264162E-04)
number of electron 674.0000009 magnetization 0.1346711
augmentation part 200.2041251 magnetization 0.1451165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252541 electrons x Angstroem
Tr[quadrupol] -14413.369360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction -8.992986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91001E-02 rms(broyden)= 0.90993E-02
rms(prec ) = 0.10518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
3.3693 3.3693 2.4400 1.6144 1.6144 1.5893 1.5893 1.5201 1.0465 1.0465
0.8066 0.8066 0.8543 0.7901 0.5887 0.5887 0.0387 0.6178 0.5838 0.5838
0.5053 0.5053 0.4840 0.4840 0.3798 0.2740 0.2740 0.3231 0.3158 0.3158
0.1643 0.1643 0.1784 0.1784 0.1981 0.1981 0.2722 0.2722 0.2225 0.2467
0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65737325
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400636.35660137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67354049
PAW double counting = 61810.03031459 -60188.63574437
entropy T*S EENTRO = 0.00121344
eigenvalues EBANDS = -2486.35985017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60719464 eV
energy without entropy = -417.60840808 energy(sigma->0) = -417.60759912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.1973220E-01 (-0.2165429E-04)
number of electron 674.0000009 magnetization 0.1550770
augmentation part 200.2042917 magnetization 0.1473411
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.251296 electrons x Angstroem
Tr[quadrupol] -14413.287426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001847 eV
added-field ion interaction -8.948655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81534E-02 rms(broyden)= 0.81531E-02
rms(prec ) = 0.90062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
3.5313 3.5313 2.4729 1.6243 1.6243 1.5990 1.5990 1.3844 1.3844 1.3499
0.9845 0.7857 0.7857 0.7463 0.7463 0.5882 0.5882 0.0383 0.6053 0.5581
0.5581 0.5003 0.5003 0.4614 0.3814 0.2788 0.2788 0.3188 0.3188 0.3114
0.3114 0.1630 0.1702 0.1702 0.1790 0.1966 0.1966 0.2227 0.2687 0.2687
0.2487 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70172255
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400634.97010817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64994064
PAW double counting = 61809.65187478 -60188.25678329
entropy T*S EENTRO = 0.00126033
eigenvalues EBANDS = -2487.78739318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62692684 eV
energy without entropy = -417.62818717 energy(sigma->0) = -417.62734695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.3255905E-01 (-0.3606274E-04)
number of electron 674.0000009 magnetization 0.1029817
augmentation part 200.2045010 magnetization 0.0795776
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.248855 electrons x Angstroem
Tr[quadrupol] -14413.252644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001812 eV
added-field ion interaction -7.376723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92001E-02 rms(broyden)= 0.91999E-02
rms(prec ) = 0.99307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7974
3.6506 3.6506 2.4292 1.6360 1.6360 1.7430 1.7430 1.5538 1.5538 1.1235
1.0466 0.7895 0.7895 0.7731 0.7731 0.0382 0.5953 0.5953 0.6033 0.5806
0.5806 0.5024 0.5024 0.4286 0.4190 0.4190 0.2777 0.2777 0.3265 0.3197
0.3197 0.1634 0.1650 0.1766 0.1766 0.1948 0.1948 0.2224 0.2740 0.2740
0.2532 0.2532 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27369022
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400633.07209245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61323799
PAW double counting = 61808.90643962 -60187.51112595
entropy T*S EENTRO = 0.00130027
eigenvalues EBANDS = -2491.25349510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65948589 eV
energy without entropy = -417.66078616 energy(sigma->0) = -417.65991931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9745
total energy-change (2. order) :-0.2279340E-01 (-0.1828910E-04)
number of electron 674.0000009 magnetization 0.0497540
augmentation part 200.2039950 magnetization 0.0371121
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.247734 electrons x Angstroem
Tr[quadrupol] -14413.224172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction -6.604369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67802E-02 rms(broyden)= 0.67800E-02
rms(prec ) = 0.70775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8045
4.0912 2.9612 2.2686 2.1473 2.1473 1.7205 1.7205 1.4968 1.4968 1.0970
1.0970 0.7910 0.7910 0.8244 0.8244 0.5949 0.5949 0.6233 0.6233 0.5864
0.5864 0.0383 0.4732 0.4732 0.4542 0.4080 0.2804 0.2804 0.3333 0.3333
0.3297 0.1610 0.1677 0.1735 0.1806 0.1951 0.1951 0.3017 0.2227 0.2742
0.2742 0.2511 0.2511 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04606105
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400631.89259618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58718033
PAW double counting = 61808.97649820 -60187.58304833
entropy T*S EENTRO = 0.00127276
eigenvalues EBANDS = -2493.20020663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68227929 eV
energy without entropy = -417.68355205 energy(sigma->0) = -417.68270355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8877
total energy-change (2. order) :-0.1628763E-01 (-0.1029473E-04)
number of electron 674.0000009 magnetization 0.0403470
augmentation part 200.2042017 magnetization 0.0387188
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.247808 electrons x Angstroem
Tr[quadrupol] -14413.300792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction -4.388240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63151E-02 rms(broyden)= 0.63150E-02
rms(prec ) = 0.65325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
3.7839 2.9812 2.1796 2.1796 2.2187 1.2717 1.2717 1.2332 1.2332 0.7707
0.7707 0.9088 0.9088 0.7658 0.7658 0.0324 0.5458 0.5458 0.6253 0.5793
0.5793 0.4517 0.4517 0.4314 0.3774 0.3348 0.3348 0.1630 0.1630 0.1724
0.1957 0.1957 0.2004 0.3171 0.2815 0.2815 0.2399 0.2558 0.2558 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26218924
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400631.14992207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56842217
PAW double counting = 61808.53832734 -60187.14599945
entropy T*S EENTRO = 0.00124896
eigenvalues EBANDS = -2496.15539263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69856693 eV
energy without entropy = -417.69981588 energy(sigma->0) = -417.69898325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8429
total energy-change (2. order) :-0.4356517E-02 (-0.4104740E-05)
number of electron 674.0000009 magnetization 0.0288886
augmentation part 200.2031550 magnetization 0.0340036
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.248303 electrons x Angstroem
Tr[quadrupol] -14413.330136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001804 eV
added-field ion interaction -3.656165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34574E-02 rms(broyden)= 0.34571E-02
rms(prec ) = 0.37205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
3.8458 3.0908 2.3807 2.3807 2.2379 1.3050 1.3050 1.1847 1.1847 0.9240
0.9240 0.7669 0.7669 0.7802 0.7802 0.7317 0.5736 0.5736 0.6237 0.6024
0.0324 0.4758 0.4758 0.4813 0.3898 0.3650 0.1628 0.1628 0.3122 0.3122
0.3170 0.1727 0.1894 0.1894 0.2038 0.2655 0.2655 0.2698 0.2357 0.2499
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99425687
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400631.12914888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56482663
PAW double counting = 61809.18516883 -60187.79442844
entropy T*S EENTRO = 0.00119310
eigenvalues EBANDS = -2496.90735106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70292344 eV
energy without entropy = -417.70411655 energy(sigma->0) = -417.70332114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7728
total energy-change (2. order) :-0.1002574E-01 (-0.4259385E-05)
number of electron 674.0000009 magnetization 0.0268095
augmentation part 200.2033426 magnetization 0.0319511
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.247973 electrons x Angstroem
Tr[quadrupol] -14413.323755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001799 eV
added-field ion interaction -2.911443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30979E-02 rms(broyden)= 0.30977E-02
rms(prec ) = 0.33126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
4.1841 3.2996 2.5570 2.5570 2.1864 1.3124 1.3124 1.4225 1.0640 1.0640
0.7680 0.7680 0.8690 0.8690 0.8067 0.7244 0.6027 0.6027 0.0295 0.5977
0.5571 0.5571 0.4643 0.4643 0.4623 0.3752 0.3495 0.3183 0.3183 0.1628
0.1628 0.1732 0.1883 0.1883 0.2125 0.2125 0.2812 0.2812 0.2693 0.2397
0.2523 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73898386
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400630.37433652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55343551
PAW double counting = 61808.93102877 -60187.53933714
entropy T*S EENTRO = 0.00121043
eigenvalues EBANDS = -2498.40649359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71294918 eV
energy without entropy = -417.71415961 energy(sigma->0) = -417.71335266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7633
total energy-change (2. order) :-0.7791618E-02 (-0.3432940E-05)
number of electron 674.0000009 magnetization 0.0207010
augmentation part 200.2031562 magnetization 0.0234638
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.248110 electrons x Angstroem
Tr[quadrupol] -14413.287563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction -2.913048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25082E-02 rms(broyden)= 0.25081E-02
rms(prec ) = 0.26515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
5.0528 3.4598 2.5443 2.5443 2.1750 1.5211 1.3222 1.3222 1.1270 1.1270
0.7715 0.7715 0.9120 0.9120 0.7428 0.7086 0.7086 0.6189 0.6189 0.5724
0.5724 0.0277 0.4624 0.4624 0.4748 0.3960 0.3658 0.3195 0.3195 0.3173
0.1599 0.1654 0.1726 0.1827 0.1942 0.1942 0.2042 0.2786 0.2786 0.2401
0.2522 0.2522 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73737611
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400629.77314480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54334157
PAW double counting = 61809.17983220 -60187.78943429
entropy T*S EENTRO = 0.00119282
eigenvalues EBANDS = -2499.00246392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72074080 eV
energy without entropy = -417.72193362 energy(sigma->0) = -417.72113841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7145
total energy-change (2. order) :-0.3252817E-02 (-0.2188041E-05)
number of electron 674.0000009 magnetization 0.0179603
augmentation part 200.2033689 magnetization 0.0203116
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.247826 electrons x Angstroem
Tr[quadrupol] -14413.259466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction -2.909716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20477E-02 rms(broyden)= 0.20475E-02
rms(prec ) = 0.22232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
5.6492 3.4600 2.5455 2.5455 2.0818 1.6697 1.3138 1.3138 1.1747 1.1747
0.9378 0.9378 0.7757 0.7757 0.7696 0.7696 0.7427 0.0278 0.6125 0.6125
0.5646 0.5646 0.4793 0.4793 0.4984 0.4351 0.3684 0.3522 0.3319 0.3140
0.3140 0.1604 0.1649 0.1728 0.1792 0.1954 0.1954 0.1999 0.2746 0.2746
0.2698 0.2436 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74071247
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400629.33291925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53914980
PAW double counting = 61809.02411615 -60187.63300349
entropy T*S EENTRO = 0.00119110
eigenvalues EBANDS = -2499.44579991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72399362 eV
energy without entropy = -417.72518471 energy(sigma->0) = -417.72439065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6636
total energy-change (2. order) :-0.1692151E-02 (-0.8782705E-06)
number of electron 674.0000009 magnetization 0.0079925
augmentation part 200.2034033 magnetization 0.0094059
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.248477 electrons x Angstroem
Tr[quadrupol] -14412.714020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001806 eV
added-field ion interaction -13.296436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15141E-02 rms(broyden)= 0.15139E-02
rms(prec ) = 0.16262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
5.6329 3.8926 2.1157 2.1157 2.0452 1.3924 1.2541 1.2541 1.0635 1.0635
0.7895 0.7895 0.8093 0.8093 0.8149 0.8149 0.6244 0.5380 0.5380 0.0339
0.5192 0.4076 0.4076 0.3742 0.3563 0.3563 0.1693 0.1724 0.1766 0.1791
0.1966 0.1966 0.3284 0.3171 0.3052 0.2388 0.2478 0.2478 0.2526 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.35398314
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400629.11472924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53725144
PAW double counting = 61808.93169767 -60187.53928405
entropy T*S EENTRO = 0.00121398
eigenvalues EBANDS = -2489.27837822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72568577 eV
energy without entropy = -417.72689975 energy(sigma->0) = -417.72609043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6705
total energy-change (2. order) :-0.1208747E-02 (-0.7829271E-06)
number of electron 674.0000009 magnetization 0.0035645
augmentation part 200.2033594 magnetization 0.0065961
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.249351 electrons x Angstroem
Tr[quadrupol] -14412.439195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001819 eV
added-field ion interaction -18.550951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13149E-02 rms(broyden)= 0.13146E-02
rms(prec ) = 0.13842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
6.5963 3.9029 2.1687 2.1687 2.1085 1.5262 1.5262 1.3348 1.3348 1.0020
0.8408 0.8066 0.8066 0.7179 0.7179 0.7762 0.6089 0.6089 0.6380 0.0312
0.5050 0.3893 0.3893 0.4002 0.3909 0.1681 0.1707 0.1766 0.1789 0.1960
0.1960 0.2336 0.2487 0.2487 0.2526 0.3607 0.3334 0.3268 0.3126 0.2947
0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.09945521
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.98422739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53603506
PAW double counting = 61809.00299698 -60187.61011919
entropy T*S EENTRO = 0.00119233
eigenvalues EBANDS = -2484.15478703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72689452 eV
energy without entropy = -417.72808685 energy(sigma->0) = -417.72729196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6830
total energy-change (2. order) :-0.1648897E-02 (-0.1252503E-05)
number of electron 674.0000009 magnetization 0.0043228
augmentation part 200.2032887 magnetization 0.0063841
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.249493 electrons x Angstroem
Tr[quadrupol] -14412.347960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction -20.050304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10138E-02 rms(broyden)= 0.10135E-02
rms(prec ) = 0.11535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
7.2098 4.1200 2.2994 2.0793 2.0793 2.0122 1.4627 1.3575 1.3575 0.9553
0.8399 0.8060 0.8060 0.7357 0.7357 0.7637 0.7637 0.0346 0.6070 0.5514
0.5514 0.5053 0.3991 0.3991 0.3701 0.3701 0.1694 0.1706 0.1744 0.1790
0.1945 0.1945 0.3622 0.2416 0.2416 0.2434 0.2530 0.3335 0.3201 0.2769
0.3083 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.60010048
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.81080663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53448343
PAW double counting = 61809.08062741 -60187.68690975
entropy T*S EENTRO = 0.00120579
eigenvalues EBANDS = -2482.82980365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72854341 eV
energy without entropy = -417.72974920 energy(sigma->0) = -417.72894534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5365
total energy-change (2. order) :-0.7267349E-03 (-0.4766226E-06)
number of electron 674.0000009 magnetization 0.0059492
augmentation part 200.2032402 magnetization 0.0068651
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.249623 electrons x Angstroem
Tr[quadrupol] -14412.341996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -20.060819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92917E-03 rms(broyden)= 0.92886E-03
rms(prec ) = 0.10662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
7.7019 4.2371 2.5592 2.1871 2.1871 2.0961 1.4368 1.3307 1.3307 0.9168
0.9168 0.8890 0.8606 0.8606 0.7173 0.7173 0.7071 0.6707 0.5953 0.5953
0.0330 0.5009 0.4004 0.4004 0.3823 0.3823 0.1674 0.1704 0.1793 0.1793
0.1952 0.1952 0.3624 0.2215 0.2469 0.2469 0.2505 0.3412 0.3306 0.3105
0.3087 0.3007 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58958334
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.78213027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53401563
PAW double counting = 61809.13030286 -60187.73631049
entropy T*S EENTRO = 0.00119907
eigenvalues EBANDS = -2482.84848979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72927015 eV
energy without entropy = -417.73046922 energy(sigma->0) = -417.72966984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.3497729E-03 (-0.2442303E-06)
number of electron 674.0000009 magnetization 0.0045104
augmentation part 200.2032286 magnetization 0.0044957
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.249771 electrons x Angstroem
Tr[quadrupol] -14412.414412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001825 eV
added-field ion interaction -18.582223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63571E-03 rms(broyden)= 0.63526E-03
rms(prec ) = 0.67354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
8.2220 4.2771 2.8179 2.1863 2.1863 2.0870 1.4365 1.2896 1.2896 1.0818
1.0818 0.9050 0.8239 0.8239 0.7565 0.7565 0.6719 0.6719 0.0234 0.6047
0.5883 0.5883 0.5014 0.4016 0.4016 0.3750 0.3750 0.1684 0.1706 0.1789
0.1789 0.1945 0.1945 0.3610 0.2307 0.2471 0.2471 0.2492 0.2777 0.3250
0.3250 0.2997 0.3075 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.06817688
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.79573783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53404124
PAW double counting = 61809.07856828 -60187.68427576
entropy T*S EENTRO = 0.00120289
eigenvalues EBANDS = -2484.31415512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72961992 eV
energy without entropy = -417.73082281 energy(sigma->0) = -417.73002088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4786
total energy-change (2. order) :-0.2863942E-03 (-0.2227241E-06)
number of electron 674.0000009 magnetization 0.0026317
augmentation part 200.2032619 magnetization 0.0026460
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.249928 electrons x Angstroem
Tr[quadrupol] -14412.488992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001827 eV
added-field ion interaction -17.102516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59879E-03 rms(broyden)= 0.59833E-03
rms(prec ) = 0.71098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
7.2809 3.8731 2.7934 1.9647 1.9647 1.6799 1.2720 1.2311 1.0374 0.9177
0.7315 0.7315 0.7571 0.7571 0.7022 0.7022 0.6021 0.6021 0.0535 0.5357
0.3823 0.3823 0.4272 0.4076 0.1703 0.1765 0.1765 0.1848 0.2095 0.2095
0.2360 0.3425 0.3425 0.3610 0.2546 0.2736 0.3106 0.3080 0.2925 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.54788164
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.81974370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53398239
PAW double counting = 61809.04854891 -60187.65421490
entropy T*S EENTRO = 0.00119952
eigenvalues EBANDS = -2485.77011968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72990632 eV
energy without entropy = -417.73110584 energy(sigma->0) = -417.73030616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4562
total energy-change (2. order) :-0.2049136E-03 (-0.2016154E-06)
number of electron 674.0000009 magnetization 0.0024457
augmentation part 200.2033389 magnetization 0.0024846
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.249990 electrons x Angstroem
Tr[quadrupol] -14412.563383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001828 eV
added-field ion interaction -15.614988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44694E-03 rms(broyden)= 0.44633E-03
rms(prec ) = 0.58655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
7.3415 4.0666 2.9716 1.9575 1.9575 1.6843 1.3569 1.1603 1.0054 0.9137
0.9137 0.8619 0.7429 0.7429 0.6080 0.6080 0.6422 0.6221 0.5863 0.5863
0.0536 0.3825 0.3825 0.4100 0.4022 0.1704 0.1762 0.1762 0.1842 0.2098
0.2098 0.2363 0.3633 0.3500 0.2533 0.3291 0.3179 0.2737 0.2894 0.2894
0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.03540935
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.82980160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53398380
PAW double counting = 61808.99905798 -60187.60479194
entropy T*S EENTRO = 0.00120438
eigenvalues EBANDS = -2487.24773271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73011123 eV
energy without entropy = -417.73131561 energy(sigma->0) = -417.73051269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.1218900E-03 (-0.1250665E-06)
number of electron 674.0000009 magnetization 0.0016509
augmentation part 200.2033169 magnetization 0.0015776
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.249987 electrons x Angstroem
Tr[quadrupol] -14412.640965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001828 eV
added-field ion interaction -14.123090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25555E-03 rms(broyden)= 0.25447E-03
rms(prec ) = 0.28383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
7.4881 4.3364 3.1678 1.9525 1.9525 1.6574 1.5373 1.1383 1.1383 1.1033
0.9165 0.8470 0.6768 0.6768 0.7213 0.7213 0.6008 0.6008 0.6773 0.0582
0.5613 0.4681 0.3820 0.3820 0.4046 0.3892 0.1706 0.1748 0.1779 0.1856
0.2072 0.2083 0.2434 0.3512 0.3295 0.3295 0.2530 0.3148 0.2938 0.2938
0.2772 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.52730742
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.88162965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53404535
PAW double counting = 61809.03957350 -60187.64555478
entropy T*S EENTRO = 0.00120380
eigenvalues EBANDS = -2488.68773827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73023312 eV
energy without entropy = -417.73143692 energy(sigma->0) = -417.73063439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.1034565E-03 (-0.1864782E-06)
number of electron 674.0000009 magnetization 0.0010048
augmentation part 200.2033036 magnetization 0.0009493
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.250030 electrons x Angstroem
Tr[quadrupol] -14412.718585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -12.633548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21669E-03 rms(broyden)= 0.21543E-03
rms(prec ) = 0.23712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
7.5624 4.1675 3.6180 1.9654 1.9654 1.8602 1.5925 1.1741 1.1741 1.0834
0.0587 0.8791 0.8791 0.7435 0.7435 0.5913 0.5913 0.7962 0.7064 0.6755
0.6755 0.5512 0.3811 0.3811 0.4301 0.4023 0.1710 0.1735 0.1785 0.1854
0.2082 0.2082 0.3614 0.3614 0.2406 0.2529 0.3321 0.3321 0.3173 0.2945
0.2945 0.2745 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.01684812
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.93483181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53407818
PAW double counting = 61809.05403575 -60187.66017771
entropy T*S EENTRO = 0.00120459
eigenvalues EBANDS = -2490.12405320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73033658 eV
energy without entropy = -417.73154116 energy(sigma->0) = -417.73073810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3497
total energy-change (2. order) :-0.4179622E-04 (-0.8946188E-07)
number of electron 674.0000009 magnetization 0.0005387
augmentation part 200.2033160 magnetization 0.0005178
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.250097 electrons x Angstroem
Tr[quadrupol] -14412.796077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction -11.144520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14954E-03 rms(broyden)= 0.14771E-03
rms(prec ) = 0.16502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
7.7114 4.1423 4.1423 2.0991 1.9707 1.9707 1.4791 1.4791 1.0858 1.0858
1.1051 0.8938 0.8741 0.7110 0.7110 0.6067 0.6067 0.7133 0.6482 0.6482
0.0588 0.5700 0.4943 0.3788 0.3788 0.4041 0.4041 0.1710 0.1734 0.1772
0.1869 0.2020 0.2123 0.2380 0.3556 0.3556 0.3405 0.2522 0.3277 0.3018
0.3018 0.2919 0.2716 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50587518
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400628.97986767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53409317
PAW double counting = 61809.02939239 -60187.63557843
entropy T*S EENTRO = 0.00120378
eigenvalues EBANDS = -2491.56805630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73037837 eV
energy without entropy = -417.73158216 energy(sigma->0) = -417.73077963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3644
total energy-change (2. order) :-0.2409951E-04 (-0.9574528E-07)
number of electron 674.0000009 magnetization 0.0003110
augmentation part 200.2033230 magnetization 0.0002851
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.250161 electrons x Angstroem
Tr[quadrupol] -14412.873317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001831 eV
added-field ion interaction -9.654626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10622E-03 rms(broyden)= 0.10364E-03
rms(prec ) = 0.12199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
7.0045 4.1286 2.1527 2.0912 1.7288 1.7288 1.6156 1.3623 1.0726 0.9410
0.9410 0.7867 0.7867 0.6988 0.6988 0.0676 0.6023 0.6023 0.6299 0.5869
0.5292 0.3961 0.3961 0.4165 0.4064 0.1698 0.1796 0.1857 0.1983 0.1943
0.2265 0.3589 0.2537 0.3424 0.2700 0.2757 0.2935 0.3121 0.3121 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.99576818
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400629.01693226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53411907
PAW double counting = 61809.00230222 -60187.60845185
entropy T*S EENTRO = 0.00120486
eigenvalues EBANDS = -2493.02097220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73040247 eV
energy without entropy = -417.73160733 energy(sigma->0) = -417.73080409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.4282192E-05 (-0.4394584E-07)
number of electron 674.0000009 magnetization 0.0003110
augmentation part 200.2033230 magnetization 0.0002851
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.250204 electrons x Angstroem
Tr[quadrupol] -14412.950483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001831 eV
added-field ion interaction -8.163232 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48716193
Ewald energy TEWEN = 350682.43192619
-Hartree energ DENC = -400629.05032833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53417882
PAW double counting = 61808.98024539 -60187.58634638
entropy T*S EENTRO = 0.00120493
eigenvalues EBANDS = -2494.47908261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73040675 eV
energy without entropy = -417.73161168 energy(sigma->0) = -417.73080840
--------------------------------------------------------------------------------------------------------
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 -73.7723 2 -73.7690 3 -73.7785 4 -73.7621 5 -73.7736
6 -73.7493 7 -73.7686 8 -73.7686 9 -73.7561 10 -73.7665
11 -73.7667 12 -73.7712 13 -73.7547 14 -73.7634 15 -73.7671
16 -73.7527 17 -74.2876 18 -74.2823 19 -74.2919 20 -74.2804
21 -74.2828 22 -74.2842 23 -74.2801 24 -74.2639 25 -74.2887
26 -74.2940 27 -74.2780 28 -74.2692 29 -74.2982 30 -74.2916
31 -74.2604 32 -74.2959 33 -74.2966 34 -74.2674 35 -74.3087
36 -74.2857 37 -74.2742 38 -74.2851 39 -74.2821 40 -74.2809
41 -74.2830 42 -74.2992 43 -74.2922 44 -74.2788 45 -74.2767
46 -74.2855 47 -74.2874 48 -74.2755 49 -73.9177 50 -73.7423
51 -73.9631 52 -73.7550 53 -73.7737 54 -73.7883 55 -73.7758
56 -73.7965 57 -73.7546 58 -73.7699 59 -73.7826 60 -73.7793
61 -73.8048 62 -73.7559 63 -73.8047 64 -73.7983 65 -41.2570
66 -41.0744 67 -39.8740 68 -40.2885 69 -77.6764 70 -76.7985
71 -76.7812 72 -76.7363 73 -95.0064
E-fermi : -0.1193 XC(G=0): -5.1712 alpha+bet : -5.3959
Fermi energy: -0.1193387824
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6408 1.00000
2 -22.3137 1.00000
3 -21.2257 1.00000
4 -21.1872 1.00000
5 -10.6695 1.00000
6 -10.0215 1.00000
7 -9.7146 1.00000
8 -9.2053 1.00000
9 -8.3605 1.00000
10 -7.8860 1.00000
11 -7.8782 1.00000
12 -7.8744 1.00000
13 -7.8726 1.00000
14 -7.8700 1.00000
15 -7.8656 1.00000
16 -7.4167 1.00000
17 -7.2448 1.00000
18 -7.1916 1.00000
19 -6.9530 1.00000
20 -6.9474 1.00000
21 -6.9413 1.00000
22 -6.8544 1.00000
23 -6.8102 1.00000
24 -6.8051 1.00000
25 -6.8032 1.00000
26 -6.8009 1.00000
27 -6.7995 1.00000
28 -6.7962 1.00000
29 -6.7907 1.00000
30 -6.7852 1.00000
31 -6.7832 1.00000
32 -6.7799 1.00000
33 -6.6825 1.00000
34 -6.3435 1.00000
35 -6.3383 1.00000
36 -6.3342 1.00000
37 -6.0562 1.00000
38 -6.0480 1.00000
39 -6.0421 1.00000
40 -6.0409 1.00000
41 -6.0375 1.00000
42 -6.0335 1.00000
43 -6.0315 1.00000
44 -6.0312 1.00000
45 -6.0290 1.00000
46 -6.0270 1.00000
47 -6.0249 1.00000
48 -6.0248 1.00000
49 -6.0226 1.00000
50 -6.0213 1.00000
51 -6.0195 1.00000
52 -5.9435 1.00000
53 -5.9382 1.00000
54 -5.9370 1.00000
55 -5.8839 1.00000
56 -5.8823 1.00000
57 -5.8722 1.00000
58 -5.8648 1.00000
59 -5.8643 1.00000
60 -5.8610 1.00000
61 -5.7225 1.00000
62 -5.6956 1.00000
63 -5.6823 1.00000
64 -5.6802 1.00000
65 -5.6749 1.00000
66 -5.6745 1.00000
67 -5.5695 1.00000
68 -5.5539 1.00000
69 -5.5495 1.00000
70 -5.5478 1.00000
71 -5.5446 1.00000
72 -5.5438 1.00000
73 -5.4525 1.00000
74 -5.2143 1.00000
75 -5.2037 1.00000
76 -5.2019 1.00000
77 -5.1989 1.00000
78 -5.1969 1.00000
79 -5.1958 1.00000
80 -5.1245 1.00000
81 -5.1118 1.00000
82 -5.1081 1.00000
83 -5.0817 1.00000
84 -5.0411 1.00000
85 -5.0401 1.00000
86 -5.0379 1.00000
87 -5.0345 1.00000
88 -5.0058 1.00000
89 -5.0055 1.00000
90 -5.0022 1.00000
91 -4.9982 1.00000
92 -4.9947 1.00000
93 -4.9928 1.00000
94 -4.9884 1.00000
95 -4.8024 1.00000
96 -4.6211 1.00000
97 -4.5951 1.00000
98 -4.5932 1.00000
99 -4.5883 1.00000
100 -4.5817 1.00000
101 -4.5709 1.00000
102 -4.5477 1.00000
103 -4.5424 1.00000
104 -4.5405 1.00000
105 -4.5349 1.00000
106 -4.5323 1.00000
107 -4.5265 1.00000
108 -4.5248 1.00000
109 -4.5232 1.00000
110 -4.5216 1.00000
111 -4.5152 1.00000
112 -4.5089 1.00000
113 -4.4765 1.00000
114 -4.4021 1.00000
115 -4.3980 1.00000
116 -4.3954 1.00000
117 -4.3890 1.00000
118 -4.3876 1.00000
119 -4.3520 1.00000
120 -4.2526 1.00000
121 -4.1191 1.00000
122 -4.1157 1.00000
123 -4.1108 1.00000
124 -4.1035 1.00000
125 -4.0999 1.00000
126 -4.0963 1.00000
127 -4.0945 1.00000
128 -4.0916 1.00000
129 -4.0852 1.00000
130 -4.0312 1.00000
131 -4.0244 1.00000
132 -4.0194 1.00000
133 -3.9960 1.00000
134 -3.9770 1.00000
135 -3.9543 1.00000
136 -3.9475 1.00000
137 -3.9443 1.00000
138 -3.9396 1.00000
139 -3.9376 1.00000
140 -3.8840 1.00000
141 -3.8185 1.00000
142 -3.8105 1.00000
143 -3.8007 1.00000
144 -3.7998 1.00000
145 -3.7965 1.00000
146 -3.7841 1.00000
147 -3.7798 1.00000
148 -3.7780 1.00000
149 -3.7651 1.00000
150 -3.6680 1.00000
151 -3.6666 1.00000
152 -3.5780 1.00000
153 -3.5703 1.00000
154 -3.5693 1.00000
155 -3.5638 1.00000
156 -3.5566 1.00000
157 -3.5531 1.00000
158 -3.4758 1.00000
159 -3.4675 1.00000
160 -3.4639 1.00000
161 -3.4611 1.00000
162 -3.3336 1.00000
163 -3.3210 1.00000
164 -3.3186 1.00000
165 -3.3161 1.00000
166 -3.3143 1.00000
167 -3.3045 1.00000
168 -3.2457 1.00000
169 -3.2393 1.00000
170 -3.2223 1.00000
171 -3.2193 1.00000
172 -3.2084 1.00000
173 -3.2045 1.00000
174 -3.1997 1.00000
175 -3.1960 1.00000
176 -3.1568 1.00000
177 -3.1495 1.00000
178 -3.1349 1.00000
179 -3.1291 1.00000
180 -3.1228 1.00000
181 -3.1210 1.00000
182 -3.1182 1.00000
183 -3.1168 1.00000
184 -3.1143 1.00000
185 -3.1132 1.00000
186 -3.1097 1.00000
187 -3.1090 1.00000
188 -3.1051 1.00000
189 -3.1015 1.00000
190 -3.0976 1.00000
191 -3.0952 1.00000
192 -3.0920 1.00000
193 -3.0853 1.00000
194 -3.0842 1.00000
195 -3.0698 1.00000
196 -2.9895 1.00000
197 -2.9863 1.00000
198 -2.9821 1.00000
199 -2.9765 1.00000
200 -2.9742 1.00000
201 -2.9704 1.00000
202 -2.9406 1.00000
203 -2.9313 1.00000
204 -2.9221 1.00000
205 -2.9067 1.00000
206 -2.9025 1.00000
207 -2.8912 1.00000
208 -2.8535 1.00000
209 -2.8261 1.00000
210 -2.8227 1.00000
211 -2.8198 1.00000
212 -2.8013 1.00000
213 -2.8002 1.00000
214 -2.7923 1.00000
215 -2.7843 1.00000
216 -2.7773 1.00000
217 -2.7006 1.00000
218 -2.6447 1.00000
219 -2.4141 1.00000
220 -2.4105 1.00000
221 -2.4067 1.00000
222 -2.4044 1.00000
223 -2.3999 1.00000
224 -2.3946 1.00000
225 -2.3513 1.00000
226 -2.3471 1.00000
227 -2.3460 1.00000
228 -2.3422 1.00000
229 -2.3401 1.00000
230 -2.3354 1.00000
231 -2.2922 1.00000
232 -2.2862 1.00000
233 -2.2811 1.00000
234 -2.2283 1.00000
235 -2.2192 1.00000
236 -2.2031 1.00000
237 -2.1442 1.00000
238 -2.1423 1.00000
239 -2.1395 1.00000
240 -2.1328 1.00000
241 -2.1310 1.00000
242 -2.1173 1.00000
243 -2.0593 1.00000
244 -2.0568 1.00000
245 -2.0542 1.00000
246 -2.0508 1.00000
247 -2.0209 1.00000
248 -1.9507 1.00000
249 -1.7755 1.00000
250 -1.7680 1.00000
251 -1.7629 1.00000
252 -1.7455 1.00000
253 -1.7436 1.00000
254 -1.7389 1.00000
255 -1.7022 1.00000
256 -1.6942 1.00000
257 -1.6892 1.00000
258 -1.6749 1.00000
259 -1.6702 1.00000
260 -1.6678 1.00000
261 -1.6636 1.00000
262 -1.6584 1.00000
263 -1.6363 1.00000
264 -1.6347 1.00000
265 -1.6310 1.00000
266 -1.6271 1.00000
267 -1.6248 1.00000
268 -1.6184 1.00000
269 -1.4713 1.00000
270 -1.4674 1.00000
271 -1.4637 1.00000
272 -1.4495 1.00000
273 -1.4434 1.00000
274 -1.4398 1.00000
275 -1.4098 1.00000
276 -1.4056 1.00000
277 -1.3933 1.00000
278 -1.3882 1.00000
279 -1.3765 1.00000
280 -1.3580 1.00000
281 -1.3425 1.00000
282 -1.3360 1.00000
283 -1.3353 1.00000
284 -1.3282 1.00000
285 -1.3090 1.00000
286 -1.3021 1.00000
287 -1.2820 1.00000
288 -1.1932 1.00000
289 -1.1882 1.00000
290 -1.1770 1.00000
291 -1.1731 1.00000
292 -1.1714 1.00000
293 -1.1661 1.00000
294 -1.1575 1.00000
295 -1.0725 1.00000
296 -1.0661 1.00000
297 -1.0603 1.00000
298 -0.8899 1.00000
299 -0.8839 1.00000
300 -0.8440 1.00000
301 -0.6782 1.00000
302 -0.6699 1.00000
303 -0.6585 1.00000
304 -0.6512 1.00000
305 -0.6476 1.00000
306 -0.6457 1.00000
307 -0.5951 1.00000
308 -0.5913 1.00000
309 -0.5561 1.00000
310 -0.4657 1.00000
311 -0.4571 1.00000
312 -0.4550 1.00000
313 -0.4491 1.00000
314 -0.4237 1.00000
315 -0.3924 1.00000
316 -0.3430 1.00000
317 -0.3300 1.00000
318 -0.2881 1.00001
319 -0.2558 1.00039
320 -0.2531 1.00051
321 -0.2482 1.00081
322 -0.1475 0.90284
323 -0.1412 0.83404
324 -0.0968 0.15801
325 -0.0938 0.12455
326 -0.0842 0.03948
327 -0.0798 0.01248
328 -0.0791 0.00875
329 -0.0752 -0.00823
330 -0.0738 -0.01307
331 -0.0712 -0.02075
332 -0.0693 -0.02531
333 -0.0686 -0.02664
334 -0.0609 -0.03494
335 -0.0475 -0.03039
336 -0.0160 -0.00639
337 -0.0143 -0.00571
338 -0.0123 -0.00494
339 0.1161 -0.00000
340 0.1334 -0.00000
341 0.1383 -0.00000
342 0.1439 -0.00000
343 0.1615 -0.00000
344 0.1645 -0.00000
345 0.1646 -0.00000
346 0.1732 -0.00000
347 0.1783 -0.00000
348 0.1806 -0.00000
349 0.1818 -0.00000
350 0.1864 -0.00000
351 0.1893 -0.00000
352 0.2237 -0.00000
353 0.2919 -0.00000
354 0.4506 -0.00000
355 0.4577 -0.00000
356 0.4651 -0.00000
357 0.4943 -0.00000
358 0.4948 -0.00000
359 0.4960 -0.00000
360 0.5685 -0.00000
361 0.8230 -0.00000
362 0.8250 -0.00000
363 0.8390 -0.00000
364 0.8856 -0.00000
365 1.9454 0.00000
366 1.9477 0.00000
367 1.9503 0.00000
368 1.9518 0.00000
369 1.9524 0.00000
370 1.9535 0.00000
371 2.1992 0.00000
372 2.2167 0.00000
373 2.2379 0.00000
374 2.2506 0.00000
375 2.2644 0.00000
376 2.2773 0.00000
377 2.2804 0.00000
378 2.2882 0.00000
379 2.4172 0.00000
380 2.4686 0.00000
381 2.4756 0.00000
382 2.4806 0.00000
383 2.4853 0.00000
384 2.4987 0.00000
385 2.5276 0.00000
386 2.6140 0.00000
387 2.6213 0.00000
388 2.6413 0.00000
389 2.9555 0.00000
390 2.9585 0.00000
391 2.9707 0.00000
392 3.5535 0.00000
393 3.5769 0.00000
394 3.5852 0.00000
395 3.5954 0.00000
396 3.6347 0.00000
397 3.6777 0.00000
398 4.2547 0.00000
399 4.3840 0.00000
400 4.4305 0.00000
401 4.5415 0.00000
402 4.5616 0.00000
403 4.6394 0.00000
404 4.7489 0.00000
405 4.9865 0.00000
406 5.1908 0.00000
407 5.3157 0.00000
408 5.3541 0.00000
409 5.4080 0.00000
410 5.4308 0.00000
411 5.4490 0.00000
412 5.4754 0.00000
413 5.5212 0.00000
414 5.5609 0.00000
415 5.7555 0.00000
416 5.8456 0.00000
417 5.9158 0.00000
418 5.9416 0.00000
419 5.9427 0.00000
420 5.9759 0.00000
421 6.0437 0.00000
422 6.0914 0.00000
423 6.1023 0.00000
424 6.2870 0.00000
425 6.3162 0.00000
426 6.4031 0.00000
427 6.4319 0.00000
428 6.4664 0.00000
429 6.5356 0.00000
430 6.5549 0.00000
431 6.6288 0.00000
432 6.7395 0.00000
433 6.7928 0.00000
434 6.8266 0.00000
435 6.8413 0.00000
436 6.9003 0.00000
437 6.9720 0.00000
438 7.0602 0.00000
439 7.1358 0.00000
440 7.2040 0.00000
441 7.2523 0.00000
442 7.2590 0.00000
443 7.2735 0.00000
444 7.3077 0.00000
445 7.3523 0.00000
446 7.3981 0.00000
447 7.4642 0.00000
448 7.4748 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6407 1.00000
2 -22.3136 1.00000
3 -21.2256 1.00000
4 -21.1872 1.00000
5 -10.6694 1.00000
6 -10.0213 1.00000
7 -9.4710 1.00000
8 -9.2051 1.00000
9 -8.7910 1.00000
10 -8.1829 1.00000
11 -8.1787 1.00000
12 -8.1205 1.00000
13 -7.4960 1.00000
14 -7.4005 1.00000
15 -7.2900 1.00000
16 -7.2876 1.00000
17 -7.1602 1.00000
18 -7.0072 1.00000
19 -6.9637 1.00000
20 -6.9570 1.00000
21 -6.9539 1.00000
22 -6.9505 1.00000
23 -6.8456 1.00000
24 -6.8042 1.00000
25 -6.7813 1.00000
26 -6.7746 1.00000
27 -6.7207 1.00000
28 -6.6965 1.00000
29 -6.6165 1.00000
30 -6.6128 1.00000
31 -6.5798 1.00000
32 -6.5489 1.00000
33 -6.5449 1.00000
34 -6.4529 1.00000
35 -6.4441 1.00000
36 -6.4160 1.00000
37 -6.3354 1.00000
38 -6.3310 1.00000
39 -6.3252 1.00000
40 -6.2275 1.00000
41 -6.2148 1.00000
42 -6.2130 1.00000
43 -6.1883 1.00000
44 -6.1853 1.00000
45 -6.0849 1.00000
46 -6.0769 1.00000
47 -6.0648 1.00000
48 -6.0307 1.00000
49 -5.9804 1.00000
50 -5.9750 1.00000
51 -5.9049 1.00000
52 -5.9025 1.00000
53 -5.8862 1.00000
54 -5.8766 1.00000
55 -5.8615 1.00000
56 -5.8583 1.00000
57 -5.8429 1.00000
58 -5.8320 1.00000
59 -5.8187 1.00000
60 -5.8156 1.00000
61 -5.8092 1.00000
62 -5.8046 1.00000
63 -5.7962 1.00000
64 -5.7937 1.00000
65 -5.7266 1.00000
66 -5.7217 1.00000
67 -5.6547 1.00000
68 -5.6410 1.00000
69 -5.5965 1.00000
70 -5.5840 1.00000
71 -5.5508 1.00000
72 -5.5089 1.00000
73 -5.4735 1.00000
74 -5.4600 1.00000
75 -5.4574 1.00000
76 -5.3881 1.00000
77 -5.3849 1.00000
78 -5.3701 1.00000
79 -5.2693 1.00000
80 -5.2652 1.00000
81 -5.1612 1.00000
82 -5.1509 1.00000
83 -5.0913 1.00000
84 -5.0833 1.00000
85 -5.0530 1.00000
86 -5.0398 1.00000
87 -5.0287 1.00000
88 -4.9538 1.00000
89 -4.9378 1.00000
90 -4.9248 1.00000
91 -4.9112 1.00000
92 -4.8957 1.00000
93 -4.8670 1.00000
94 -4.8564 1.00000
95 -4.8463 1.00000
96 -4.8140 1.00000
97 -4.7782 1.00000
98 -4.7453 1.00000
99 -4.7364 1.00000
100 -4.6872 1.00000
101 -4.6784 1.00000
102 -4.6431 1.00000
103 -4.6371 1.00000
104 -4.6097 1.00000
105 -4.6020 1.00000
106 -4.5793 1.00000
107 -4.5593 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64469
E6 (eV) : -19.8981
E8 (eV) : -17.7466
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386376.77320385558.14669************ -286.50883 128.60281 170.86066
Hartree396600.76743395949.95895************ -148.42560 106.28832 178.14483
E(xc) -2990.40332 -2991.06241 -3010.41035 -0.53497 0.09128 -0.11851
Local ************************800979.44059 411.63725 -229.33547 -349.09825
n-local 306.68126 306.55057 241.19058 -0.69448 -0.50258 -0.66786
augment 3335.74621 3336.55760 3452.13452 0.96410 -0.79330 -0.11111
Kinetic 9846.90421 9853.39366 10184.15072 23.31469 -4.99858 0.78928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61689 -39.54887 -26.59942 0.00909 -0.01104 -0.03685
-------------------------------------------------------------------------------------
Total -65.69031 -66.23127 -0.73770 -0.23874 -0.65856 -0.23782
in kB -34.03132 -34.31157 -0.38217 -0.12368 -0.34117 -0.12321
external pressure = -22.91 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
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.131E+01 -.761E+00 0.106E+04 -.135E+01 0.743E+00 -.106E+04 0.322E-01 0.180E-01 -.325E+00 -.264E-03 -.270E-03 0.327E-02
0.249E+01 -.388E+01 0.106E+04 -.251E+01 0.382E+01 -.106E+04 0.197E-01 0.615E-01 -.372E+00 -.654E-03 -.350E-03 0.304E-02
-.372E+01 0.272E+01 0.106E+04 0.369E+01 -.269E+01 -.106E+04 0.354E-01 -.333E-01 -.467E+00 -.115E-03 0.369E-03 0.287E-02
-.130E+00 0.110E+01 0.106E+04 0.113E+00 -.108E+01 -.106E+04 0.202E-01 -.149E-01 -.396E+00 -.908E-03 -.504E-03 0.293E-02
-.134E+01 0.514E+01 0.106E+04 0.126E+01 -.513E+01 -.106E+04 0.836E-01 -.151E-01 -.361E+00 -.544E-03 -.242E-03 0.319E-02
-.320E+00 -.241E+01 0.106E+04 0.343E+00 0.243E+01 -.106E+04 -.226E-01 -.918E-02 -.377E+00 0.128E-05 -.118E-03 0.276E-02
0.744E+01 0.164E+02 -.754E+03 -.757E+01 -.163E+02 0.754E+03 0.125E+00 -.665E-01 0.977E-01 0.795E-04 -.451E-04 0.256E-02
0.141E+02 -.936E+01 -.757E+03 -.141E+02 0.930E+01 0.757E+03 -.219E-02 0.550E-01 0.251E+00 -.782E-04 -.592E-04 0.266E-02
0.162E+02 0.104E+02 -.796E+03 -.159E+02 -.102E+02 0.796E+03 -.282E+00 -.140E+00 -.359E-01 0.456E-03 0.403E-03 0.235E-02
0.567E+01 -.448E+01 -.773E+03 -.568E+01 0.447E+01 0.773E+03 0.189E-01 0.188E-01 0.376E+00 -.294E-03 0.663E-03 0.265E-02
-.505E+00 0.153E+02 -.772E+03 0.548E+00 -.153E+02 0.772E+03 -.498E-01 -.105E-01 0.418E+00 -.327E-03 -.315E-03 0.277E-02
-.147E+01 -.197E+01 -.782E+03 0.149E+01 0.198E+01 0.781E+03 -.172E-01 -.126E-01 0.416E+00 0.917E-04 -.194E-03 0.252E-02
0.452E+01 0.103E+02 -.777E+03 -.454E+01 -.103E+02 0.777E+03 0.148E-01 0.326E-01 0.381E+00 0.754E-03 -.289E-03 0.229E-02
0.648E+01 -.619E+01 -.772E+03 -.645E+01 0.621E+01 0.771E+03 -.328E-01 -.202E-01 0.456E+00 -.678E-03 -.163E-03 0.276E-02
-.138E+02 -.811E+01 -.768E+03 0.138E+02 0.808E+01 0.768E+03 0.252E-01 0.156E-01 0.369E+00 0.215E-03 0.497E-03 0.272E-02
-.154E+02 0.124E+02 -.744E+03 0.154E+02 -.124E+02 0.743E+03 0.120E-01 0.654E-01 0.387E+00 -.305E-03 0.199E-03 0.296E-02
-.627E+01 -.138E+02 -.735E+03 0.629E+01 0.139E+02 0.735E+03 -.251E-01 -.232E-01 0.269E+00 0.158E-03 -.208E-03 0.271E-02
-.638E+01 0.492E+01 -.773E+03 0.640E+01 -.498E+01 0.772E+03 -.121E-01 0.552E-01 0.477E+00 -.224E-03 0.702E-03 0.272E-02
-.685E+01 -.120E+02 -.775E+03 0.683E+01 0.120E+02 0.774E+03 0.201E-01 0.107E-01 0.423E+00 0.829E-03 -.504E-03 0.246E-02
0.130E+00 -.379E+00 -.780E+03 -.162E+00 0.405E+00 0.780E+03 0.439E-01 -.136E-01 0.429E+00 0.302E-03 -.461E-04 0.249E-02
0.161E+01 -.169E+02 -.759E+03 -.166E+01 0.170E+02 0.759E+03 0.550E-01 -.371E-01 0.496E+00 -.246E-03 -.542E-03 0.279E-02
-.426E+01 0.463E+01 -.781E+03 0.427E+01 -.463E+01 0.781E+03 0.191E-03 0.328E-03 0.354E+00 -.729E-03 -.932E-04 0.301E-02
-.238E+02 0.356E+02 -.238E+04 0.240E+02 -.359E+02 0.238E+04 -.259E+00 0.364E+00 0.240E+01 0.386E-04 -.178E-03 0.577E-03
0.160E+02 0.770E+02 -.258E+04 -.159E+02 -.773E+02 0.258E+04 -.763E-01 0.327E+00 0.978E+00 0.441E-03 -.197E-03 0.624E-03
0.736E+02 0.472E+02 -.247E+04 -.740E+02 -.476E+02 0.247E+04 0.370E+00 0.335E+00 0.244E+01 0.171E-03 0.227E-03 0.608E-03
-.285E+02 0.622E+02 -.259E+04 0.285E+02 -.623E+02 0.259E+04 -.512E-01 0.977E-01 0.621E+00 -.373E-03 -.146E-03 0.770E-03
0.154E+02 -.890E+02 -.250E+04 -.152E+02 0.896E+02 0.250E+04 -.173E+00 -.561E+00 0.860E+00 -.237E-03 -.247E-03 0.706E-03
0.680E+01 -.239E+02 -.263E+04 -.683E+01 0.239E+02 0.263E+04 0.284E-01 -.133E-01 0.866E+00 -.715E-03 -.182E-03 0.860E-03
0.492E+02 -.458E+02 -.258E+04 -.493E+02 0.460E+02 0.258E+04 0.155E+00 -.224E+00 0.795E+00 -.374E-03 0.253E-03 0.702E-03
0.455E+01 0.991E+01 -.263E+04 -.455E+01 -.994E+01 0.263E+04 -.608E-02 0.398E-01 0.947E+00 -.148E-03 -.223E-03 0.578E-03
0.261E+02 0.334E+02 -.262E+04 -.262E+02 -.337E+02 0.262E+04 0.107E+00 0.269E+00 0.111E+01 0.471E-03 0.129E-03 0.919E-03
0.256E+02 0.113E+02 -.261E+04 -.259E+02 -.113E+02 0.261E+04 0.263E+00 0.372E-01 0.110E+01 -.164E-03 0.731E-03 0.841E-03
-.142E+02 0.180E+02 -.263E+04 0.142E+02 -.180E+02 0.263E+04 0.276E-01 0.812E-02 0.941E+00 -.541E-03 0.228E-03 0.100E-02
-.664E+02 0.157E+02 -.256E+04 0.666E+02 -.157E+02 0.256E+04 -.145E+00 -.310E-01 0.658E+00 -.629E-04 0.392E-03 0.633E-03
-.836E+01 -.701E+01 -.263E+04 0.835E+01 0.698E+01 0.263E+04 0.166E-01 0.532E-01 0.962E+00 0.765E-03 -.493E-03 0.572E-03
-.487E+02 -.706E+02 -.255E+04 0.488E+02 0.706E+02 0.255E+04 -.985E-01 0.107E-01 0.255E+00 0.551E-03 -.168E-03 0.440E-03
-.311E+01 -.416E+02 -.262E+04 0.315E+01 0.416E+02 0.262E+04 -.409E-01 0.687E-01 0.921E+00 0.999E-04 -.423E-03 0.854E-03
-.194E+02 -.251E+02 -.262E+04 0.193E+02 0.250E+02 0.262E+04 0.898E-01 0.309E-01 0.955E+00 0.615E-04 0.281E-03 0.517E-03
-.586E+02 0.836E+02 -.291E+03 0.641E+02 -.908E+02 0.291E+03 -.516E+01 0.683E+01 -.409E-01 0.637E-05 -.200E-04 -.749E-05
-.552E+02 -.770E+02 -.277E+03 0.602E+02 0.844E+02 0.275E+03 -.456E+01 -.687E+01 0.184E+01 0.102E-04 -.458E-05 -.146E-04
-.396E+02 0.891E+01 -.311E+03 0.472E+02 -.966E+01 0.312E+03 -.764E+01 0.675E+00 -.961E+00 -.168E-04 -.798E-05 -.136E-04
0.365E+02 -.882E+02 -.317E+03 -.385E+02 0.958E+02 0.318E+03 0.183E+01 -.783E+01 -.698E+00 -.234E-04 0.765E-05 -.754E-05
-.466E+00 0.315E+02 -.174E+04 -.396E+02 -.313E+02 0.175E+04 0.396E+02 -.534E+00 -.728E+01 0.342E-04 -.368E-04 -.215E-04
0.160E+03 0.449E+02 -.187E+04 -.188E+03 -.784E+02 0.187E+04 0.270E+02 0.336E+02 -.622E+00 -.771E-04 -.245E-04 -.187E-03
-.315E+03 0.340E+02 -.146E+04 0.364E+03 -.348E+02 0.145E+04 -.489E+02 0.929E+00 0.104E+02 0.823E-04 -.617E-04 0.302E-04
0.154E+03 -.247E+03 -.148E+04 -.181E+03 0.289E+03 0.148E+04 0.272E+02 -.419E+02 -.613E+00 -.807E-04 0.652E-04 -.217E-04
0.794E+02 0.208E+03 -.154E+04 -.830E+02 -.215E+03 0.155E+04 0.322E+01 0.660E+01 -.230E+01 -.222E-04 -.115E-03 -.510E-04
-----------------------------------------------------------------------------------------------
-.327E+02 0.798E+01 0.551E+00 0.284E-13 -.256E-12 0.425E-10 0.327E+02 -.798E+01 -.664E+00 -.869E-04 -.197E-03 0.113E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05078 6.38745 29.04997 0.000055 -0.000967 -0.003263
9.66618 8.78536 29.04737 -0.000147 0.001593 -0.005582
8.28164 6.38780 29.05154 0.002196 0.001162 -0.004394
6.89457 8.78736 29.04484 0.000828 0.001397 -0.006557
12.43846 3.98479 0.00187 -0.000768 0.001756 0.004306
11.05186 1.58619 29.04836 -0.000568 0.002739 0.001713
9.66679 3.98526 29.04651 0.001856 0.000602 -0.002769
2.73693 1.58732 0.00151 0.004246 0.000763 0.011335
15.20935 8.78832 29.04781 -0.002496 0.003247 -0.015500
13.82244 6.38697 29.05200 -0.002423 -0.001975 -0.004688
12.43788 8.78671 29.04693 -0.000226 -0.000723 -0.006737
5.50934 6.38741 0.00020 -0.002124 0.002002 -0.013018
8.28190 1.58465 29.04831 0.001960 -0.001232 -0.002323
6.89499 3.98563 29.05181 -0.000409 -0.002558 -0.015955
5.50813 1.58449 0.00078 -0.003732 -0.000467 0.002915
4.12173 3.98550 29.05143 -0.002744 -0.002513 0.010542
12.43763 7.18270 2.29227 -0.001378 0.000272 -0.004748
11.05391 4.78436 2.29136 -0.000105 0.001668 0.002741
9.66713 7.18430 2.29785 0.004235 0.000743 -0.005987
13.82792 4.78114 2.30383 0.003532 0.000598 0.012045
11.05101 9.58501 2.29198 0.000484 -0.003441 -0.001590
4.12406 2.38899 2.30715 0.004423 0.000706 0.019482
8.28324 9.58696 2.28878 0.005341 -0.004394 0.002169
12.45006 2.38962 2.30448 -0.000678 -0.001633 0.000954
8.28112 4.78425 2.29052 0.007387 -0.003945 -0.019255
6.89639 7.18472 2.29225 0.001929 0.007560 -0.023329
5.50715 4.78258 2.29582 0.000132 -0.000053 -0.007806
15.20917 7.18074 2.28951 -0.000992 0.004540 -0.008784
9.66895 2.38461 2.29342 0.005730 -0.001618 -0.007982
13.82386 9.58694 2.29189 0.002722 0.003121 -0.007161
6.88920 2.38607 2.29300 0.003533 -0.005390 -0.005389
16.59843 9.58863 2.28860 0.000649 0.011333 -0.015885
5.50126 3.18288 4.56386 -0.006139 0.012917 -0.008174
4.12591 5.58104 4.55890 0.002289 -0.004733 -0.011155
2.75611 3.18856 4.59356 -0.001114 0.009017 0.001209
12.43556 5.57876 4.55229 0.004865 0.006218 -0.010647
6.89811 0.78185 4.55048 -0.007039 0.007368 -0.015595
11.05572 7.98129 4.55010 0.001679 -0.000367 -0.016268
4.12281 0.77549 4.55391 -0.002119 0.000711 -0.009375
13.82762 7.98568 4.54280 0.005012 0.000468 -0.023299
9.66698 5.57591 4.55515 0.008200 -0.004733 -0.024591
8.28551 3.17314 4.53962 0.002848 -0.000995 -0.028259
6.90233 5.58565 4.54253 -0.002151 0.012043 -0.039887
11.05845 3.17684 4.54866 0.012746 -0.000001 -0.010418
8.27935 7.98221 4.55036 0.003657 0.015686 -0.028832
1.35356 0.78354 4.54897 0.012399 0.012363 -0.008650
5.50737 7.99072 4.53672 -0.000804 0.016200 -0.037344
9.66966 0.78149 4.55351 0.008264 0.006470 -0.020204
6.91048 3.96867 6.78660 -0.014943 0.020866 -0.013543
5.51200 1.55653 6.84563 -0.008692 0.003457 0.017210
4.11595 3.99320 6.90998 -0.048126 -0.015249 0.031042
8.28751 1.56663 6.85882 -0.003685 0.004707 0.003529
5.52409 6.40692 6.81560 -0.007010 0.014059 -0.001576
15.21178 8.77991 6.85040 0.003122 0.016862 0.002419
13.81170 6.39361 6.83196 -0.007850 0.024992 0.025121
12.43992 8.77481 6.84790 -0.003933 0.004754 0.016728
2.73498 1.55989 6.85253 -0.000164 0.015006 0.042126
12.42423 3.97541 6.85194 -0.008195 0.012719 0.036629
11.05349 1.57262 6.85083 0.006955 0.009086 0.022318
9.67736 3.97420 6.85295 0.005608 0.003017 -0.009236
9.66764 8.76952 6.84906 0.006056 0.018674 0.024155
8.29430 6.38042 6.86454 0.006517 0.025361 -0.044664
6.89956 8.77597 6.84707 0.002079 0.018543 0.006602
11.04932 6.37499 6.85142 0.015139 0.013553 0.021836
7.61821 3.53217 9.38961 0.355199 -0.381262 -0.234543
7.56174 5.06986 9.17671 0.400237 0.530397 -0.209991
5.33725 4.37915 9.34254 0.013308 -0.077348 -0.049626
4.15756 5.39708 9.30345 -0.096963 -0.206258 -0.106050
7.01752 4.29283 9.38594 -0.489665 -0.387438 0.248925
4.35479 4.43728 9.22049 -0.272506 0.050524 0.041926
8.70493 4.30187 11.63637 0.408567 0.081734 0.109933
6.54937 5.52348 11.95766 0.047343 0.154082 0.179274
7.29488 4.28347 11.95131 -0.383441 -0.058363 0.251445
-----------------------------------------------------------------------------------
total drift: 0.000411 0.000283 -0.000584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3750959744 eV
energy without entropy= -455.3763008997 energy(sigma->0) = -455.37549762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.195 7.836
34 0.365 0.273 7.199 7.837
35 0.366 0.274 7.191 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.370 0.227 7.211 7.808
50 0.374 0.213 7.211 7.797
51 0.352 0.225 7.183 7.760
52 0.376 0.215 7.207 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.207 7.793
58 0.375 0.214 7.206 7.795
59 0.376 0.215 7.201 7.793
60 0.377 0.217 7.206 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.217 7.209 7.805
63 0.377 0.217 7.199 7.793
64 0.377 0.217 7.200 7.794
65 1.171 0.643 0.362 2.176
66 1.165 0.648 0.361 2.173
67 1.155 0.710 0.348 2.213
68 1.164 0.617 0.346 2.127
69 0.147 0.645 0.000 0.792
70 0.147 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.779
73 0.521 0.698 0.114 1.332
--------------------------------------------------
tot 29.46 21.48 462.36 513.30
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): 8278.970
User time (sec): 7865.709
System time (sec): 413.261
Elapsed time (sec): 8285.675
Maximum memory used (kb): 223400.
Average memory used (kb): N/A
Minor page faults: 420840
Major page faults: 5
Voluntary context switches: 4302