./iterations/neb0_image05_iter21_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 00:01:43
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 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 2 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 6 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.81
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 6 2.77 5 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 11 2.77 10 2.77 30 2.80 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.81
13 0.658 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80
27 2.81
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 29 2.77 44 2.77 24 2.77 17 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 41 2.77 26 2.78
18 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 46 2.76 19 2.77 24 2.77 21 2.77 45 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 44 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.76 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.76 32 2.77 43 2.77 47 2.77 19 2.78
23 2.78 12 2.80 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.77 14 2.80 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.76 32 2.77 20 2.77 17 2.78 30 2.78
47 2.78 12 2.80 10 2.80 9 2.81
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.80 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 37 2.77 43 2.77 42 2.77 51 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 28 2.76 20 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 51 2.77 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.78 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 38 2.77 19 2.77 45 2.78
43 2.78 64 2.80 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 44 2.76 31 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 45 2.77 27 2.77 26 2.77 41 2.78 42 2.78
25 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.327 0.159- 29 2.76 42 2.76 48 2.77 41 2.77 36 2.77 46 2.77 35 2.77 18 2.77
24 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 23 2.77 43 2.77 46 2.77
41 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.77 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 26 2.77 28 2.78 63 2.78 54 2.78
46 2.79 48 2.79 32 2.80 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 42 2.79 53 2.79 62 2.79 33 2.79 51 2.80
43 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.657 0.239- 68 2.56 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 43 2.81
47 2.81 63 2.81 34 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.78 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.238- 65 2.51 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.79 46 2.80
53 2.81
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 36 2.80
38 2.81
65 0.625 0.337 0.317- 71 1.05 66 2.42 60 2.51
66 0.460 0.584 0.312- 69 0.98 62 2.28 65 2.42
67 0.241 0.535 0.324- 70 1.01 68 1.57 72 1.59 53 2.75
68 0.141 0.697 0.326- 70 0.97 67 1.57 53 2.56
69 0.457 0.598 0.346- 66 0.98
70 0.149 0.613 0.313- 68 0.97 67 1.01
71 0.626 0.340 0.353- 65 1.05
72 0.371 0.427 0.354- 67 1.59
73 0.478 0.458 0.372-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658060180 0.660891120 0.001848420
0.408067960 0.911042180 0.001840580
0.408173100 0.660950040 0.002037560
0.158084460 0.911024900 0.002038210
0.907997060 0.410858460 0.001848980
0.908013810 0.161093750 0.001819020
0.658245330 0.410898100 0.001881930
0.157969290 0.161004350 0.001748190
0.908045240 0.911032900 0.002047230
0.907949010 0.660958950 0.001970110
0.657972540 0.910953230 0.001963020
0.158120510 0.660950910 0.001948240
0.658149940 0.160979410 0.001871660
0.408194700 0.410906950 0.002062990
0.408053880 0.160900320 0.001980990
0.158090780 0.410795750 0.001980460
0.741448600 0.744134900 0.080943340
0.741482640 0.494005390 0.080951600
0.491164980 0.744448080 0.080920040
0.991727750 0.494205800 0.080876690
0.491417730 0.994091750 0.081016120
0.241659970 0.244190410 0.080971240
0.241530110 0.994182930 0.080798930
0.991635890 0.243965360 0.080853400
0.490781390 0.494440900 0.081208720
0.241251160 0.743667250 0.081359690
0.241326760 0.494289270 0.081281110
0.991989220 0.743733020 0.081229630
0.741381230 0.244143290 0.080963710
0.741440410 0.993906610 0.080961970
0.491138350 0.244213620 0.081042180
0.991945690 0.993226120 0.081194060
0.325402020 0.326859010 0.158750030
0.074945010 0.576666090 0.158649420
0.074669880 0.326744330 0.158234360
0.824950270 0.576263090 0.158285470
0.575202210 0.077087550 0.158497870
0.575019110 0.826443310 0.158478690
0.324819310 0.076837220 0.158411920
0.824771370 0.827096370 0.158491190
0.575167220 0.576233600 0.158590020
0.575130850 0.327197580 0.158624570
0.324244700 0.577218840 0.159424620
0.824747200 0.326745220 0.158690210
0.325017210 0.826859180 0.158545420
0.074646670 0.076800530 0.158349710
0.076112930 0.824803060 0.159741240
0.825038180 0.077089910 0.158357270
0.410967290 0.406935620 0.237761850
0.409073570 0.158482860 0.237505250
0.158808670 0.405972170 0.236611080
0.658647070 0.159097820 0.237863950
0.158183930 0.657120560 0.238971840
0.906856990 0.910952060 0.237325940
0.905863040 0.659629040 0.236737780
0.657956050 0.909581230 0.237484100
0.158708230 0.158830830 0.237469970
0.908252630 0.408835340 0.237535110
0.908578550 0.159329500 0.237610650
0.659037580 0.408776340 0.238493090
0.408710390 0.908974120 0.237485820
0.410208120 0.658857430 0.238080060
0.159022970 0.910156500 0.237552090
0.658543710 0.658976330 0.237599630
0.624691050 0.336615590 0.317150650
0.459963000 0.583631600 0.312433710
0.240872250 0.534866270 0.324343940
0.141088430 0.697268710 0.326141380
0.457088030 0.598350350 0.345929290
0.148623340 0.613279080 0.312849700
0.625702860 0.340128700 0.353258850
0.370503110 0.426515410 0.353851750
0.477819490 0.458125020 0.372151860
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 0.970587
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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735834 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.65806018 0.66089112 0.00184842
0.40806796 0.91104218 0.00184058
0.40817310 0.66095004 0.00203756
0.15808446 0.91102490 0.00203821
0.90799706 0.41085846 0.00184898
0.90801381 0.16109375 0.00181902
0.65824533 0.41089810 0.00188193
0.15796929 0.16100435 0.00174819
0.90804524 0.91103290 0.00204723
0.90794901 0.66095895 0.00197011
0.65797254 0.91095323 0.00196302
0.15812051 0.66095091 0.00194824
0.65814994 0.16097941 0.00187166
0.40819470 0.41090695 0.00206299
0.40805388 0.16090032 0.00198099
0.15809078 0.41079575 0.00198046
0.74144860 0.74413490 0.08094334
0.74148264 0.49400539 0.08095160
0.49116498 0.74444808 0.08092004
0.99172775 0.49420580 0.08087669
0.49141773 0.99409175 0.08101612
0.24165997 0.24419041 0.08097124
0.24153011 0.99418293 0.08079893
0.99163589 0.24396536 0.08085340
0.49078139 0.49444090 0.08120872
0.24125116 0.74366725 0.08135969
0.24132676 0.49428927 0.08128111
0.99198922 0.74373302 0.08122963
0.74138123 0.24414329 0.08096371
0.74144041 0.99390661 0.08096197
0.49113835 0.24421362 0.08104218
0.99194569 0.99322612 0.08119406
0.32540202 0.32685901 0.15875003
0.07494501 0.57666609 0.15864942
0.07466988 0.32674433 0.15823436
0.82495027 0.57626309 0.15828547
0.57520221 0.07708755 0.15849787
0.57501911 0.82644331 0.15847869
0.32481931 0.07683722 0.15841192
0.82477137 0.82709637 0.15849119
0.57516722 0.57623360 0.15859002
0.57513085 0.32719758 0.15862457
0.32424470 0.57721884 0.15942462
0.82474720 0.32674522 0.15869021
0.32501721 0.82685918 0.15854542
0.07464667 0.07680053 0.15834971
0.07611293 0.82480306 0.15974124
0.82503818 0.07708991 0.15835727
0.41096729 0.40693562 0.23776185
0.40907357 0.15848286 0.23750525
0.15880867 0.40597217 0.23661108
0.65864707 0.15909782 0.23786395
0.15818393 0.65712056 0.23897184
0.90685699 0.91095206 0.23732594
0.90586304 0.65962904 0.23673778
0.65795605 0.90958123 0.23748410
0.15870823 0.15883083 0.23746997
0.90825263 0.40883534 0.23753511
0.90857855 0.15932950 0.23761065
0.65903758 0.40877634 0.23849309
0.40871039 0.90897412 0.23748582
0.41020812 0.65885743 0.23808006
0.15902297 0.91015650 0.23755209
0.65854371 0.65897633 0.23759963
0.62469105 0.33661559 0.31715065
0.45996300 0.58363160 0.31243371
0.24087225 0.53486627 0.32434394
0.14108843 0.69726871 0.32614138
0.45708803 0.59835035 0.34592929
0.14862334 0.61327908 0.31284970
0.62570286 0.34012870 0.35325885
0.37050311 0.42651541 0.35385175
0.47781949 0.45812502 0.37215186
position of ions in cartesian coordinates (Angst):
10.95946230 6.34556985 0.05370106
9.57452352 8.74740424 0.05347329
8.18931627 6.34613557 0.05919604
6.80288607 8.74723833 0.05921492
12.34444388 3.94487227 0.05371733
10.96007175 1.54674743 0.05284692
9.57569158 3.94525288 0.05467461
2.64390881 1.54588905 0.05078914
15.11766936 8.74731514 0.05947697
13.73033038 6.34622112 0.05723645
12.34469711 8.74655019 0.05703047
5.41701344 6.34614392 0.05660107
8.18922258 1.54564959 0.05437624
6.80345472 3.94533785 0.05993484
5.41599455 1.54489021 0.05755254
4.02996155 3.94427016 0.05753714
12.34543886 7.14483799 2.35159937
10.95923617 4.74321051 2.35183934
9.57230590 7.14784500 2.35092244
13.73478923 4.74513476 2.34966302
10.95899497 9.54480768 2.35371380
4.03291652 2.34460300 2.35240993
8.18902178 9.54568314 2.34740391
12.34657576 2.34244217 2.34898639
8.18215112 4.74739208 2.35930929
6.79720829 7.14034784 2.36369534
5.41563244 4.74593620 2.36141240
15.12092945 7.14097933 2.35991678
9.57301413 2.34415058 2.35219116
13.72994470 9.54303005 2.35214061
6.79898662 2.34482585 2.35447091
16.50349902 9.53649630 2.35888339
5.41962525 3.13834854 4.61207148
4.02762656 5.53688019 4.60914851
2.63914778 3.13724743 4.59709002
12.34062463 5.53301078 4.59857489
6.80453931 0.74015888 4.60474562
10.95652446 7.93512515 4.60418840
4.02718186 0.73775533 4.60224857
13.72912259 7.94139553 4.60455155
9.57114187 5.53272763 4.60742280
8.19022025 3.14159933 4.60842656
6.79465102 5.54218744 4.63166995
10.95518372 3.13725598 4.61033356
8.18708416 7.93911814 4.60612706
1.25333984 0.73740305 4.60044122
5.41610971 7.91937623 4.64086852
9.57445840 0.74018154 4.60066085
6.81217928 3.90720698 6.90755553
5.41389869 1.52167888 6.90010068
4.01118145 3.89795638 6.87412288
8.18430371 1.52758344 6.91052178
5.39648322 6.30936668 6.94270866
15.10404722 8.74653895 6.89489129
13.69983115 6.33345194 6.87780382
12.33690868 8.73337688 6.89948622
2.64005256 1.52501992 6.89907571
12.33606230 3.92544721 6.90096818
10.95655293 1.52980792 6.90316280
9.57271331 3.92488072 6.92879981
9.57018189 8.72754769 6.89953619
8.20027805 6.32604330 6.91680029
6.80847731 8.73890035 6.90146149
10.95420861 6.32718492 6.90284264
8.79189741 3.23202669 9.21399175
8.33489482 5.60375979 9.07695326
5.63552985 5.13553772 9.42297419
5.42950636 6.69485059 9.47519416
8.38461296 5.74508240 10.05008070
5.04745294 5.88842113 9.08903878
8.82258999 3.26575794 10.26302210
6.47209659 4.09520304 10.28024728
7.83712863 4.39870385 10.81190964
--------------------------------------------------------------------------------------------------------
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 4535 (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) : 0.4234261E+04 (-0.2539526E+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 238,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14250.553015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750230
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407647.43196628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54084512
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00350962
eigenvalues EBANDS = 2477.40555179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.26075410 eV
energy without entropy = 4234.26426372 energy(sigma->0) = 4234.26192397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4338562E+04 (-0.3935318E+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 238,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14250.553015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750230
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407647.43196628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54084512
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00628803
eigenvalues EBANDS = -1861.15415993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.30173604 eV
energy without entropy = -104.29544801 energy(sigma->0) = -104.29964003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3222589E+03 (-0.3017693E+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 238,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14250.553015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750230
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407647.43196628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54084512
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004820
eigenvalues EBANDS = -2183.42937720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56061708 eV
energy without entropy = -426.57066528 energy(sigma->0) = -426.56396648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8548826E+01 (-0.8438418E+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 238,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14250.553015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750230
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407647.43196628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54084512
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01398289
eigenvalues EBANDS = -2191.98213786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10944305 eV
energy without entropy = -435.12342593 energy(sigma->0) = -435.11410401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2923319E+00 (-0.2913221E+00)
number of electron 674.0000010 magnetization 69.7915756
augmentation part 188.6795455 magnetization 54.5730822
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14250.553015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99420E+01 rms(broyden)= 0.99416E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750230
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407647.43196628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54084512
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01421103
eigenvalues EBANDS = -2192.27469794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40177498 eV
energy without entropy = -435.41598602 energy(sigma->0) = -435.40651200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5616719E+02 (-0.1138746E+02)
number of electron 674.0000011 magnetization 66.4106376
augmentation part 198.5012017 magnetization 48.1788656
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.017174 electrons x Angstroem
Tr[quadrupol] -14241.451574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.135488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67476E+01 rms(broyden)= 0.67474E+01
rms(prec ) = 0.69278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78786274
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -406917.11146701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.70006099
PAW double counting = 52079.82768345 -50371.13881987
entropy T*S EENTRO = 0.00207408
eigenvalues EBANDS = -2783.54238774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.23458628 eV
energy without entropy = -379.23666036 energy(sigma->0) = -379.23527764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9830
total energy-change (2. order) :-0.1120883E+03 (-0.1525645E+02)
number of electron 674.0000011 magnetization 63.2528387
augmentation part 194.6018902 magnetization 52.7016025
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.059540 electrons x Angstroem
Tr[quadrupol] -14266.683431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 1.357954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88649E+01 rms(broyden)= 0.88647E+01
rms(prec ) = 0.98410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
1.4210 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01023321
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407748.97595833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24528930
PAW double counting = 57270.29916934 -55608.07015368
entropy T*S EENTRO = -0.00634564
eigenvalues EBANDS = -2005.06554814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.32290687 eV
energy without entropy = -491.31656122 energy(sigma->0) = -491.32079165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.1139291E+03 (-0.5624982E+01)
number of electron 674.0000011 magnetization 60.5367184
augmentation part 201.6325601 magnetization 44.9469805
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.360219 electrons x Angstroem
Tr[quadrupol] -14251.454076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003796 eV
added-field ion interaction -4.991330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22363E+01 rms(broyden)= 0.22360E+01
rms(prec ) = 0.23587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
1.9936 0.6432 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65725674
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407119.17569619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65492733
PAW double counting = 60480.81639590 -58853.62715367
entropy T*S EENTRO = -0.00770669
eigenvalues EBANDS = -2484.95220364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39377315 eV
energy without entropy = -377.38606645 energy(sigma->0) = -377.39120425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) :-0.3403740E+02 (-0.1719219E+01)
number of electron 674.0000011 magnetization 59.7789590
augmentation part 200.5084102 magnetization 46.9501588
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.204203 electrons x Angstroem
Tr[quadrupol] -14255.171033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042423 eV
added-field ion interaction 20.278773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53153E+01 rms(broyden)= 0.53152E+01
rms(prec ) = 0.71982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
2.0719 0.7160 0.3177 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.88873308
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407198.44518743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95824729
PAW double counting = 61545.27942444 -59921.79688605
entropy T*S EENTRO = -0.01337236
eigenvalues EBANDS = -2460.54254226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43117621 eV
energy without entropy = -411.41780385 energy(sigma->0) = -411.42671876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) : 0.2498108E+02 (-0.9493280E+00)
number of electron 674.0000011 magnetization 57.8285190
augmentation part 201.0175511 magnetization 41.4698163
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.994218 electrons x Angstroem
Tr[quadrupol] -14253.519195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028918 eV
added-field ion interaction 1.055607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33602E+01 rms(broyden)= 0.33599E+01
rms(prec ) = 0.44883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.1824 0.9531 0.4549 0.3325 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67907196
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407191.77488627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49317024
PAW double counting = 61747.39013577 -60125.16428719
entropy T*S EENTRO = -0.01079073
eigenvalues EBANDS = -2422.30291585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45009497 eV
energy without entropy = -386.43930424 energy(sigma->0) = -386.44649806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) : 0.8623113E+01 (-0.3533932E+00)
number of electron 674.0000011 magnetization 56.0889960
augmentation part 200.7629553 magnetization 39.6992729
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.138643 electrons x Angstroem
Tr[quadrupol] -14255.279202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -0.680112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15031E+01 rms(broyden)= 0.15029E+01
rms(prec ) = 0.16403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
2.1310 1.1166 0.6699 0.3011 0.3011 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97170854
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407257.05130490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61363292
PAW double counting = 62094.69783764 -60474.44371317
entropy T*S EENTRO = 0.00067558
eigenvalues EBANDS = -2343.85622531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.82698162 eV
energy without entropy = -377.82765719 energy(sigma->0) = -377.82720681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10042
total energy-change (2. order) :-0.1552048E+01 (-0.1492272E+00)
number of electron 674.0000011 magnetization 54.6711117
augmentation part 200.6886161 magnetization 38.4674506
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.046371 electrons x Angstroem
Tr[quadrupol] -14254.942200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -0.642533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12487E+01 rms(broyden)= 0.12486E+01
rms(prec ) = 0.13797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.1027 1.1207 0.8048 0.3372 0.2868 0.2868 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00978748
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407259.08526415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32118562
PAW double counting = 62081.19488243 -60460.12613679
entropy T*S EENTRO = -0.00005207
eigenvalues EBANDS = -2342.93383929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.37902969 eV
energy without entropy = -379.37897762 energy(sigma->0) = -379.37901234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.2269852E+01 (-0.7420877E-01)
number of electron 674.0000011 magnetization 52.7801323
augmentation part 200.6183456 magnetization 36.7161180
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122493 electrons x Angstroem
Tr[quadrupol] -14254.849443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -0.966366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10255E+01 rms(broyden)= 0.10255E+01
rms(prec ) = 0.10945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.1312 0.9895 0.9895 0.5552 0.3558 0.3558 0.2401 0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68557870
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407260.03697262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.86110915
PAW double counting = 62036.32848415 -60414.73611358
entropy T*S EENTRO = -0.00455686
eigenvalues EBANDS = -2342.98681765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64888163 eV
energy without entropy = -381.64432477 energy(sigma->0) = -381.64736268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) :-0.3327792E+01 (-0.6246816E-01)
number of electron 674.0000011 magnetization 48.9031729
augmentation part 200.5817173 magnetization 33.5888524
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.188508 electrons x Angstroem
Tr[quadrupol] -14254.968466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001040 eV
added-field ion interaction -8.798862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95618E+00 rms(broyden)= 0.95615E+00
rms(prec ) = 0.10028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.1511 1.1730 1.1730 0.7722 0.3612 0.3612 0.0821 0.2843 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.85248131
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407276.72864922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53799601
PAW double counting = 62053.53935012 -60432.34676242
entropy T*S EENTRO = -0.00617647
eigenvalues EBANDS = -2319.06532000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97667358 eV
energy without entropy = -384.97049712 energy(sigma->0) = -384.97461476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.4204541E+01 (-0.9929935E-01)
number of electron 674.0000011 magnetization 45.1314976
augmentation part 200.4391434 magnetization 30.0311555
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.232435 electrons x Angstroem
Tr[quadrupol] -14256.057316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -15.010167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68640E+00 rms(broyden)= 0.68638E+00
rms(prec ) = 0.70948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
1.9883 1.7095 0.9980 0.9980 0.6361 0.0821 0.3380 0.3380 0.2882 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64063554
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407320.73979407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.73204365
PAW double counting = 62057.78419943 -60437.12199435
entropy T*S EENTRO = -0.01206191
eigenvalues EBANDS = -2269.70464994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18121458 eV
energy without entropy = -389.16915266 energy(sigma->0) = -389.17719394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.4738700E+01 (-0.1260662E+00)
number of electron 674.0000011 magnetization 39.5112785
augmentation part 200.2678127 magnetization 25.4056130
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.219918 electrons x Angstroem
Tr[quadrupol] -14257.109674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -15.514193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63285E+00 rms(broyden)= 0.63284E+00
rms(prec ) = 0.66657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
2.5018 2.5018 1.0240 0.8274 0.8274 0.5234 0.3318 0.3318 0.0821 0.2667
0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.13677571
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407354.79826062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.76333327
PAW double counting = 61943.23397332 -60322.01720038
entropy T*S EENTRO = -0.01325355
eigenvalues EBANDS = -2237.46568971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91991488 eV
energy without entropy = -393.90666133 energy(sigma->0) = -393.91549703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.6198278E+01 (-0.2830461E+00)
number of electron 674.0000011 magnetization 34.7750801
augmentation part 200.1203578 magnetization 22.6125019
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.198191 electrons x Angstroem
Tr[quadrupol] -14258.314942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001149 eV
added-field ion interaction -13.981423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67962E+00 rms(broyden)= 0.67960E+00
rms(prec ) = 0.71413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
4.2299 2.4064 1.0640 0.9071 0.9071 0.6576 0.0821 0.3334 0.3334 0.3015
0.2577 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.66981106
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407384.29900326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.10371096
PAW double counting = 61729.78076218 -60107.42504557
entropy T*S EENTRO = -0.01652759
eigenvalues EBANDS = -2213.17230799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11819314 eV
energy without entropy = -400.10166554 energy(sigma->0) = -400.11268394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.3860396E+01 (-0.2084328E+00)
number of electron 674.0000011 magnetization 31.6693065
augmentation part 200.1147489 magnetization 21.1352643
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.163821 electrons x Angstroem
Tr[quadrupol] -14258.940098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction -11.068017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66315E+00 rms(broyden)= 0.66314E+00
rms(prec ) = 0.69039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
5.1461 2.3774 1.0228 0.9601 0.9601 0.7074 0.0821 0.3379 0.3379 0.3385
0.2666 0.2091 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58358150
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407389.60973799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79700114
PAW double counting = 61581.11421830 -59957.95051695
entropy T*S EENTRO = -0.00790735
eigenvalues EBANDS = -2213.14563500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97858928 eV
energy without entropy = -403.97068193 energy(sigma->0) = -403.97595349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) :-0.3084384E+01 (-0.9377676E-01)
number of electron 674.0000011 magnetization 28.6534768
augmentation part 200.0528808 magnetization 19.1108150
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.142504 electrons x Angstroem
Tr[quadrupol] -14259.147029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction -9.202646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54939E+00 rms(broyden)= 0.54938E+00
rms(prec ) = 0.55882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
6.0647 2.3475 1.0226 1.0226 0.9310 0.8020 0.4615 0.4335 0.0821 0.3169
0.3169 0.2699 0.2102 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.44914317
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407385.82062743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.38019671
PAW double counting = 61521.97817119 -59898.47530391
entropy T*S EENTRO = -0.00806088
eigenvalues EBANDS = -2219.80689871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.06297278 eV
energy without entropy = -407.05491190 energy(sigma->0) = -407.06028582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) :-0.2945016E+01 (-0.7991586E-01)
number of electron 674.0000011 magnetization 23.9682271
augmentation part 200.0195109 magnetization 15.4645386
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.145712 electrons x Angstroem
Tr[quadrupol] -14259.020100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction -8.540307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51960E+00 rms(broyden)= 0.51960E+00
rms(prec ) = 0.52901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
7.7972 2.2805 1.1648 1.1648 0.9012 0.8169 0.8169 0.4794 0.0821 0.3212
0.3212 0.3077 0.2566 0.2113 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11145460
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407371.78624979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91104155
PAW double counting = 61508.39116552 -59884.91505347
entropy T*S EENTRO = -0.01595875
eigenvalues EBANDS = -2234.94479523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00798848 eV
energy without entropy = -409.99202974 energy(sigma->0) = -410.00266890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.3093608E+01 (-0.1201150E+00)
number of electron 674.0000011 magnetization 20.1637448
augmentation part 200.0365600 magnetization 13.8826979
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.106314 electrons x Angstroem
Tr[quadrupol] -14258.692574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -5.596722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57035E+00 rms(broyden)= 0.57035E+00
rms(prec ) = 0.58053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
8.7740 2.2787 1.2661 1.2661 0.8949 0.8949 0.8798 0.5535 0.0821 0.3244
0.3244 0.3180 0.2505 0.2505 0.2105 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.05533040
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407339.18244997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14301581
PAW double counting = 61507.43316609 -59884.30572165
entropy T*S EENTRO = -0.03066016
eigenvalues EBANDS = -2270.45468453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10159695 eV
energy without entropy = -413.07093678 energy(sigma->0) = -413.09137689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.1292060E+01 (-0.4957462E-01)
number of electron 674.0000011 magnetization 19.3268277
augmentation part 200.0676889 magnetization 14.8908822
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.079620 electrons x Angstroem
Tr[quadrupol] -14258.211765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -3.716373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59592E+00 rms(broyden)= 0.59592E+00
rms(prec ) = 0.60306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
8.7867 2.2793 1.2667 1.2667 0.8966 0.8966 0.8784 0.5542 0.0821 0.3243
0.3243 0.3177 0.2497 0.2497 0.2104 0.1876 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93582428
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407309.58416514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85449294
PAW double counting = 61474.10522047 -59850.99262093
entropy T*S EENTRO = -0.02690725
eigenvalues EBANDS = -2301.92590833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39365688 eV
energy without entropy = -414.36674963 energy(sigma->0) = -414.38468779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.3925992E+00 (-0.4866226E-02)
number of electron 674.0000011 magnetization 19.4136517
augmentation part 200.0695829 magnetization 15.3891799
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074204 electrons x Angstroem
Tr[quadrupol] -14258.111483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.242157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59056E+00 rms(broyden)= 0.59056E+00
rms(prec ) = 0.59636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
8.7035 2.2743 1.2700 1.2700 0.9001 0.9001 0.8759 0.5583 0.3045 0.0821
0.3257 0.3257 0.3193 0.2546 0.2546 0.2104 0.1889 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41006513
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407304.01313877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44415434
PAW double counting = 61461.66573446 -59838.50735152
entropy T*S EENTRO = -0.02362825
eigenvalues EBANDS = -2308.00249855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78625607 eV
energy without entropy = -414.76262782 energy(sigma->0) = -414.77837999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.1044904E-01 (-0.1016680E-02)
number of electron 674.0000011 magnetization 19.4163824
augmentation part 200.0713771 magnetization 15.3502082
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.071049 electrons x Angstroem
Tr[quadrupol] -14258.127429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -2.892337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58865E+00 rms(broyden)= 0.58865E+00
rms(prec ) = 0.59473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
8.7393 2.2744 1.2567 1.2567 0.8910 0.8910 0.8884 0.5558 0.2540 0.2540
0.0821 0.3258 0.3258 0.3190 0.2556 0.2556 0.2105 0.1890 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75989847
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407304.45396220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43571288
PAW double counting = 61463.08413071 -59839.93462044
entropy T*S EENTRO = -0.02405240
eigenvalues EBANDS = -2307.90421922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79670512 eV
energy without entropy = -414.77265272 energy(sigma->0) = -414.78868765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.4359481E-03 (-0.1625636E-03)
number of electron 674.0000011 magnetization 19.4860249
augmentation part 200.0721270 magnetization 15.4186439
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.071085 electrons x Angstroem
Tr[quadrupol] -14258.127758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -2.893808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58886E+00 rms(broyden)= 0.58886E+00
rms(prec ) = 0.59493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
8.7294 2.2707 1.2433 1.2433 0.8868 0.8868 0.9094 0.5586 0.2808 0.2808
0.0821 0.3258 0.3258 0.3189 0.2555 0.2555 0.2105 0.1888 0.1671 0.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75842760
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407304.45092627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43517867
PAW double counting = 61463.11638059 -59839.96666692
entropy T*S EENTRO = -0.02406174
eigenvalues EBANDS = -2307.90588007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79714106 eV
energy without entropy = -414.77307932 energy(sigma->0) = -414.78912048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) : 0.2076676E-01 (-0.4402135E-04)
number of electron 674.0000011 magnetization 19.7664742
augmentation part 200.0770907 magnetization 15.6435710
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.073028 electrons x Angstroem
Tr[quadrupol] -14258.128248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -2.972877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58711E+00 rms(broyden)= 0.58711E+00
rms(prec ) = 0.59278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
8.7672 2.1870 1.2020 1.2020 0.7427 0.7427 1.0556 0.8857 0.8857 0.5589
0.0821 0.3320 0.3320 0.3271 0.3271 0.3222 0.2587 0.2587 0.2108 0.1906
0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67935019
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407304.64806083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46030470
PAW double counting = 61470.00074522 -59846.89925544
entropy T*S EENTRO = -0.02468843
eigenvalues EBANDS = -2307.58517680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77637430 eV
energy without entropy = -414.75168587 energy(sigma->0) = -414.76814482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16758
total energy-change (2. order) : 0.1422498E+00 (-0.3449798E-02)
number of electron 674.0000011 magnetization 20.0200125
augmentation part 200.1303769 magnetization 15.6019559
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082457 electrons x Angstroem
Tr[quadrupol] -14258.068924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -3.356753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58837E+00 rms(broyden)= 0.58837E+00
rms(prec ) = 0.59406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
8.8663 2.1527 1.0144 1.0144 1.2956 1.2956 0.9071 0.9071 0.8942 0.5640
0.4148 0.4148 0.0821 0.3323 0.3323 0.3093 0.3093 0.2682 0.2446 0.2109
0.1905 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29543137
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407302.23856700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61743615
PAW double counting = 61556.00607025 -59933.43888825
entropy T*S EENTRO = -0.02728306
eigenvalues EBANDS = -2309.08873100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63412447 eV
energy without entropy = -414.60684141 energy(sigma->0) = -414.62503012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17242
total energy-change (2. order) : 0.2267845E+00 (-0.3617908E-02)
number of electron 674.0000011 magnetization 20.2376194
augmentation part 200.1641365 magnetization 15.5060976
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.088760 electrons x Angstroem
Tr[quadrupol] -14258.094278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -3.613347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59442E+00 rms(broyden)= 0.59442E+00
rms(prec ) = 0.60156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
9.5330 2.0803 1.4368 1.4368 1.4824 1.4824 0.8756 0.8756 0.7554 0.6120
0.6120 0.5814 0.0821 0.3379 0.3379 0.3342 0.3342 0.2654 0.2444 0.2108
0.2271 0.1901 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03880566
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407303.12050029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86673338
PAW double counting = 61640.74233299 -60018.59121222
entropy T*S EENTRO = -0.02967913
eigenvalues EBANDS = -2307.55422740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40733995 eV
energy without entropy = -414.37766081 energy(sigma->0) = -414.39744690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1112054E+01 (-0.4460407E-01)
number of electron 674.0000011 magnetization 18.9229561
augmentation part 200.2837312 magnetization 13.3415901
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.120340 electrons x Angstroem
Tr[quadrupol] -14258.264207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -4.898906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73284E+00 rms(broyden)= 0.73284E+00
rms(prec ) = 0.74798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
10.7272 2.0171 1.5348 1.5348 1.5553 1.5553 0.8109 0.8109 0.8182 0.8182
0.7439 0.5748 0.0821 0.3397 0.3397 0.3460 0.3058 0.3058 0.2603 0.2603
0.2110 0.1916 0.1807 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75305387
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407310.01546876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04464282
PAW double counting = 61979.30216897 -60358.61515347
entropy T*S EENTRO = -0.03299600
eigenvalues EBANDS = -2297.97194034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29528584 eV
energy without entropy = -413.26228984 energy(sigma->0) = -413.28428717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2126830E+01 (-0.1088201E+00)
number of electron 674.0000011 magnetization 16.1884468
augmentation part 200.5099259 magnetization 10.0937480
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.182702 electrons x Angstroem
Tr[quadrupol] -14258.433780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction -7.437610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10480E+01 rms(broyden)= 0.10480E+01
rms(prec ) = 0.10624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
11.7941 2.0321 1.3206 1.3206 1.4229 1.4229 1.2312 1.2312 0.8056 0.8056
0.7855 0.5557 0.0821 0.3489 0.3489 0.3311 0.3311 0.3437 0.2706 0.2643
0.2278 0.2107 0.1887 0.1824 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21379684
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407316.91872396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96589535
PAW double counting = 62453.08607385 -60834.37772042
entropy T*S EENTRO = -0.02995555
eigenvalues EBANDS = -2286.34822951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16845632 eV
energy without entropy = -411.13850077 energy(sigma->0) = -411.15847114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17906
total energy-change (2. order) : 0.8166027E+00 (-0.3854382E-01)
number of electron 674.0000011 magnetization 14.5206218
augmentation part 200.5909398 magnetization 9.3762138
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222737 electrons x Angstroem
Tr[quadrupol] -14258.593047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001451 eV
added-field ion interaction -8.402842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12179E+01 rms(broyden)= 0.12179E+01
rms(prec ) = 0.12332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
12.2457 2.0593 1.6415 1.6415 1.3571 1.3571 1.0960 1.0960 0.8189 0.8189
0.7844 0.5597 0.3385 0.3385 0.0821 0.3326 0.3326 0.3438 0.2918 0.2636
0.2442 0.2442 0.2110 0.1914 0.1822 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24808967
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407322.19796572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48384237
PAW double counting = 62651.22752668 -61033.29488698
entropy T*S EENTRO = -0.02740346
eigenvalues EBANDS = -2279.03146331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35185366 eV
energy without entropy = -410.32445020 energy(sigma->0) = -410.34271918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17373
total energy-change (2. order) : 0.7952939E+00 (-0.1792037E-01)
number of electron 674.0000011 magnetization 13.4399955
augmentation part 200.6346492 magnetization 8.8599322
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.244849 electrons x Angstroem
Tr[quadrupol] -14258.806634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction -8.506474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13013E+01 rms(broyden)= 0.13013E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
12.5083 2.0728 1.8726 1.8726 1.3482 1.3482 0.9835 0.9835 0.8243 0.8243
0.7817 0.5613 0.3798 0.3798 0.0821 0.3329 0.3329 0.3435 0.2746 0.2746
0.2797 0.2645 0.2121 0.2083 0.1883 0.1827 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14415544
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407329.31497501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01810514
PAW double counting = 62742.47944642 -61124.87797456
entropy T*S EENTRO = -0.02238830
eigenvalues EBANDS = -2271.22333596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55655974 eV
energy without entropy = -409.53417144 energy(sigma->0) = -409.54909698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16184
total energy-change (2. order) : 0.5459442E+00 (-0.7172638E-02)
number of electron 674.0000011 magnetization 13.4857660
augmentation part 200.6549379 magnetization 9.2567662
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.259376 electrons x Angstroem
Tr[quadrupol] -14258.978548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction -8.237283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13401E+01 rms(broyden)= 0.13401E+01
rms(prec ) = 0.13569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
12.6033 2.0744 1.9407 1.9407 1.3502 1.3502 0.9380 0.9380 0.8238 0.8238
0.7827 0.5607 0.4126 0.4126 0.0821 0.3326 0.3326 0.3435 0.2831 0.2831
0.2775 0.2644 0.2115 0.2019 0.1808 0.1808 0.1705 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.41313171
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407335.38643253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37789902
PAW double counting = 62784.27749884 -61166.81539724
entropy T*S EENTRO = -0.01828649
eigenvalues EBANDS = -2265.09943591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01061552 eV
energy without entropy = -408.99232904 energy(sigma->0) = -409.00452003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.1133019E-02 (-0.4072570E-04)
number of electron 674.0000011 magnetization 14.1871631
augmentation part 200.6539565 magnetization 9.9426781
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.258784 electrons x Angstroem
Tr[quadrupol] -14258.973688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001959 eV
added-field ion interaction -8.218478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13393E+01 rms(broyden)= 0.13393E+01
rms(prec ) = 0.13561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
12.5572 2.0735 1.9168 1.9168 1.3415 1.3415 0.9991 0.9991 0.8272 0.8272
0.7822 0.3485 0.5637 0.4395 0.4395 0.0821 0.3432 0.3329 0.3329 0.2948
0.2948 0.2770 0.2645 0.2112 0.2112 0.2112 0.1918 0.1822 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.43194553
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407335.16067770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38239987
PAW double counting = 62783.70425802 -61166.24184093
entropy T*S EENTRO = -0.01842991
eigenvalues EBANDS = -2265.34981051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01174854 eV
energy without entropy = -408.99331863 energy(sigma->0) = -409.00560524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15966
total energy-change (2. order) : 0.2802547E+00 (-0.1169049E-02)
number of electron 674.0000011 magnetization 14.4414511
augmentation part 200.6931897 magnetization 9.7874140
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.253327 electrons x Angstroem
Tr[quadrupol] -14258.929249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001877 eV
added-field ion interaction -8.045181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13694E+01 rms(broyden)= 0.13694E+01
rms(prec ) = 0.13874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
12.4960 2.0750 1.9243 1.9243 1.3373 1.3373 1.0209 1.0209 0.6326 0.8279
0.8279 0.7833 0.5626 0.4755 0.4755 0.0821 0.3432 0.3324 0.3324 0.3045
0.3045 0.2758 0.2646 0.2014 0.2014 0.2116 0.2016 0.1834 0.1834 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60532478
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407332.44967583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62372169
PAW double counting = 62814.39760651 -61197.11373253
entropy T*S EENTRO = -0.02133708
eigenvalues EBANDS = -2268.01380847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73149386 eV
energy without entropy = -408.71015678 energy(sigma->0) = -408.72438150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) : 0.2978232E-01 (-0.4731453E-04)
number of electron 674.0000011 magnetization 15.4685322
augmentation part 200.6946693 magnetization 10.6808360
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.254404 electrons x Angstroem
Tr[quadrupol] -14258.925067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001893 eV
added-field ion interaction -8.079401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13703E+01 rms(broyden)= 0.13703E+01
rms(prec ) = 0.13879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
12.1410 1.8646 2.0802 1.9977 1.9977 1.3260 1.3260 1.0294 1.0294 0.8320
0.8320 0.7792 0.5803 0.5803 0.5626 0.3568 0.3568 0.0821 0.3437 0.3330
0.3330 0.2853 0.2853 0.2772 0.2635 0.2109 0.2225 0.2225 0.1905 0.1824
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57108847
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407332.39946939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65231529
PAW double counting = 62815.10935910 -61197.82736168
entropy T*S EENTRO = -0.02231250
eigenvalues EBANDS = -2268.02573790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70171154 eV
energy without entropy = -408.67939904 energy(sigma->0) = -408.69427404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15053
total energy-change (2. order) : 0.6341494E-01 (-0.6416060E-03)
number of electron 674.0000011 magnetization 19.4180832
augmentation part 200.7000785 magnetization 14.0899640
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.254233 electrons x Angstroem
Tr[quadrupol] -14258.884755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001891 eV
added-field ion interaction -8.073970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13684E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.13852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
11.3052 5.4830 2.1585 2.1585 2.0815 1.3316 1.3316 1.0076 1.0076 0.8435
0.8435 0.7136 0.7136 0.7556 0.5795 0.4529 0.4529 0.0821 0.3317 0.3317
0.3347 0.3347 0.3181 0.2647 0.2647 0.2334 0.2109 0.2200 0.2200 0.1903
0.1824 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57652189
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407331.21016961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74823512
PAW double counting = 62815.20759326 -61197.92724080
entropy T*S EENTRO = -0.02518028
eigenvalues EBANDS = -2269.24846325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63829660 eV
energy without entropy = -408.61311632 energy(sigma->0) = -408.62990317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17858
total energy-change (2. order) :-0.1550918E+00 (-0.1448543E-01)
number of electron 674.0000011 magnetization 25.6438858
augmentation part 200.7072371 magnetization 18.1692812
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.233966 electrons x Angstroem
Tr[quadrupol] -14258.636417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -7.430309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13357E+01 rms(broyden)= 0.13357E+01
rms(prec ) = 0.13522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
10.2728 10.6813 2.1699 2.1699 2.0517 1.3286 1.3286 1.0054 1.0054 0.8567
0.8567 0.7658 0.7658 0.7594 0.5883 0.4865 0.4865 0.0821 0.3439 0.3409
0.3409 0.3304 0.3304 0.2658 0.2658 0.2368 0.2297 0.2297 0.2109 0.1679
0.1824 0.1906 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.22047257
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407320.88255895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91426997
PAW double counting = 62800.24527088 -61182.93520740
entropy T*S EENTRO = -0.02082635
eigenvalues EBANDS = -2280.57521622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79338842 eV
energy without entropy = -408.77256207 energy(sigma->0) = -408.78644630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.9830351E+00 (-0.6512810E-01)
number of electron 674.0000011 magnetization 27.2395568
augmentation part 200.6494951 magnetization 17.7507268
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.179632 electrons x Angstroem
Tr[quadrupol] -14258.003303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000944 eV
added-field ion interaction -5.704768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12469E+01 rms(broyden)= 0.12469E+01
rms(prec ) = 0.12623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
10.1485 11.1368 2.1653 2.1653 2.0490 1.3307 1.3307 1.0053 1.0053 0.8569
0.8569 0.7691 0.7691 0.7603 0.5868 0.4868 0.4868 0.0821 0.3423 0.3423
0.3296 0.3296 0.3413 0.2659 0.2659 0.2352 0.2303 0.2303 0.2109 0.1824
0.1906 0.2005 0.1679 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94667087
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407293.19448891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69276588
PAW double counting = 62690.75117157 -61073.10662942
entropy T*S EENTRO = -0.00772111
eigenvalues EBANDS = -2311.09859949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77642353 eV
energy without entropy = -409.76870242 energy(sigma->0) = -409.77384983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16317
total energy-change (2. order) : 0.2557755E-01 (-0.1191526E-02)
number of electron 674.0000011 magnetization 25.0957204
augmentation part 200.6595941 magnetization 15.2447322
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.174033 electrons x Angstroem
Tr[quadrupol] -14257.866761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction -5.526965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12721E+01 rms(broyden)= 0.12721E+01
rms(prec ) = 0.12870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
10.6860 9.9166 2.0502 2.0502 2.0094 1.3603 1.3603 1.0064 1.0064 0.8598
0.8598 0.7772 0.7772 0.7720 0.4156 0.5834 0.4997 0.4997 0.0821 0.3637
0.3541 0.3541 0.3229 0.3229 0.2744 0.2744 0.2540 0.2540 0.2109 0.2225
0.2225 0.1905 0.1679 0.1823 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12453249
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407287.63313670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84399065
PAW double counting = 62695.82142622 -61078.19659847
entropy T*S EENTRO = -0.00977130
eigenvalues EBANDS = -2316.94169596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75084598 eV
energy without entropy = -409.74107467 energy(sigma->0) = -409.74758888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) :-0.1651334E+01 (-0.2341286E-01)
number of electron 674.0000011 magnetization 21.1876045
augmentation part 200.5772603 magnetization 12.0216192
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.157620 electrons x Angstroem
Tr[quadrupol] -14257.724084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction -5.005709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11161E+01 rms(broyden)= 0.11161E+01
rms(prec ) = 0.11292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
11.6018 7.4045 1.8284 1.8284 1.8375 1.2391 1.4342 1.4342 1.0056 1.0056
0.8585 0.8585 0.8383 0.8383 0.7640 0.5866 0.5212 0.5212 0.4085 0.4085
0.0821 0.3660 0.3314 0.3314 0.3279 0.2852 0.2638 0.2638 0.2400 0.2109
0.2246 0.2246 0.1904 0.1679 0.1823 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64594728
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407280.36459007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18010691
PAW double counting = 62553.16019578 -60935.05615870
entropy T*S EENTRO = -0.00726837
eigenvalues EBANDS = -2325.20082014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40218024 eV
energy without entropy = -411.39491187 energy(sigma->0) = -411.39975745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1628675E+01 (-0.3283370E-01)
number of electron 674.0000011 magnetization 13.0451438
augmentation part 200.5057448 magnetization 5.6055943
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.140223 electrons x Angstroem
Tr[quadrupol] -14257.209465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction -4.453214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93641E+00 rms(broyden)= 0.93640E+00
rms(prec ) = 0.94605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
13.5536 3.8762 3.8762 2.3107 2.3107 1.6402 1.0022 1.0022 1.1534 1.1534
1.0136 1.0136 0.7619 0.7619 0.6889 0.6150 0.6150 0.6062 0.4863 0.4863
0.0821 0.3723 0.3301 0.3301 0.3413 0.3413 0.2719 0.2719 0.2540 0.2471
0.2109 0.2243 0.2243 0.1904 0.1679 0.1824 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19859395
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407258.15965817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31703819
PAW double counting = 62370.33134142 -60751.71463177
entropy T*S EENTRO = -0.02143050
eigenvalues EBANDS = -2348.22251511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03085490 eV
energy without entropy = -413.00942440 energy(sigma->0) = -413.02371140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1520719E+01 (-0.7119963E-01)
number of electron 674.0000011 magnetization 3.4973352
augmentation part 200.4071843 magnetization 0.7078119
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.084985 electrons x Angstroem
Tr[quadrupol] -14255.711938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -2.445392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74170E+00 rms(broyden)= 0.74168E+00
rms(prec ) = 0.75003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
16.8049 3.9722 3.9722 2.4218 2.4218 1.6249 1.0010 1.0010 1.2030 1.2030
0.9559 0.9559 0.8379 0.8379 0.6806 0.6806 0.5989 0.4921 0.4921 0.5320
0.0821 0.4172 0.4172 0.3430 0.3281 0.3281 0.2989 0.2749 0.2705 0.2583
0.2410 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20678026
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407198.11457000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18013031
PAW double counting = 62058.72069373 -60439.32650425
entropy T*S EENTRO = -0.00183946
eigenvalues EBANDS = -2410.45667114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55157347 eV
energy without entropy = -414.54973401 energy(sigma->0) = -414.55096032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6587246E+00 (-0.4295036E-01)
number of electron 674.0000011 magnetization 1.6265700
augmentation part 200.3392712 magnetization 0.7970438
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.070300 electrons x Angstroem
Tr[quadrupol] -14254.843712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -1.393595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39957E+00 rms(broyden)= 0.39955E+00
rms(prec ) = 0.41130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
17.0167 3.9530 3.9530 2.4192 2.4192 1.6144 1.0010 1.0010 1.2079 1.2079
0.9535 0.9535 0.8403 0.8403 0.6806 0.6806 0.5958 0.4919 0.4919 0.5346
0.4151 0.4151 0.0821 0.3457 0.3279 0.3279 0.0334 0.3027 0.2716 0.2716
0.2585 0.2407 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25864399
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407168.93142714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15605605
PAW double counting = 61810.73752075 -60190.70466222
entropy T*S EENTRO = 0.00682922
eigenvalues EBANDS = -2440.97366577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21029803 eV
energy without entropy = -415.21712725 energy(sigma->0) = -415.21257444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17355
total energy-change (2. order) :-0.5385529E+00 (-0.1840737E-02)
number of electron 674.0000011 magnetization 1.6275774
augmentation part 200.3127187 magnetization 1.2343106
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.051198 electrons x Angstroem
Tr[quadrupol] -14254.899118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.847979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36847E+00 rms(broyden)= 0.36847E+00
rms(prec ) = 0.38072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
17.0583 3.9510 3.9510 2.4182 2.4182 1.5999 1.0009 1.0009 1.2150 1.2150
0.9526 0.9526 0.8373 0.8373 0.6799 0.6799 0.5999 0.4915 0.4915 0.5434
0.0821 0.1754 0.1754 0.4096 0.4096 0.3429 0.3281 0.3281 0.3014 0.2719
0.2719 0.2578 0.2411 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80432780
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407173.51542744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63787918
PAW double counting = 61780.76719866 -60160.59901075
entropy T*S EENTRO = 0.00326464
eigenvalues EBANDS = -2435.08749014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74885096 eV
energy without entropy = -415.75211560 energy(sigma->0) = -415.74993918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) :-0.7401085E-01 (-0.2542893E-04)
number of electron 674.0000011 magnetization 1.3573521
augmentation part 200.3135270 magnetization 0.9716079
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.026493 electrons x Angstroem
Tr[quadrupol] -14254.853281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.948017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37128E+00 rms(broyden)= 0.37128E+00
rms(prec ) = 0.38749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
17.0215 3.9737 3.9737 2.4089 2.4089 1.6002 1.0010 1.0010 1.2211 1.2211
0.9434 0.9434 0.8324 0.8324 0.6868 0.6868 0.5754 0.5754 0.4937 0.4937
0.2570 0.2570 0.0821 0.4125 0.4125 0.3282 0.3282 0.3402 0.3083 0.2714
0.2714 0.2583 0.2411 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793
0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70434606
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407173.66013110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56949252
PAW double counting = 61782.30768773 -60162.14356269
entropy T*S EENTRO = 0.00323953
eigenvalues EBANDS = -2435.84434094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82286181 eV
energy without entropy = -415.82610134 energy(sigma->0) = -415.82394165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15228
total energy-change (2. order) :-0.8716380E-02 (-0.3251387E-03)
number of electron 674.0000011 magnetization 1.9043110
augmentation part 200.3057944 magnetization 1.5898166
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.030791 electrons x Angstroem
Tr[quadrupol] -14254.785609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.539673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34853E+00 rms(broyden)= 0.34853E+00
rms(prec ) = 0.35649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
16.8112 4.0379 4.0379 2.3932 2.3932 1.6723 1.0011 1.0011 1.2375 1.2375
0.8924 0.8924 0.8400 0.8400 0.6281 0.6281 0.7071 0.7071 0.5849 0.5849
0.4965 0.4965 0.4049 0.4049 0.0821 0.3494 0.3290 0.3290 0.2852 0.2852
0.2525 0.2525 0.2682 0.2538 0.2408 0.2109 0.2241 0.2241 0.1904 0.1679
0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11268285
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407172.27741737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54043138
PAW double counting = 61755.77047580 -60135.47775397
entropy T*S EENTRO = 0.00311311
eigenvalues EBANDS = -2436.74351708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83157819 eV
energy without entropy = -415.83469130 energy(sigma->0) = -415.83261589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17632
total energy-change (2. order) :-0.2594944E+00 (-0.2506927E-02)
number of electron 674.0000011 magnetization -0.4508389
augmentation part 200.2893903 magnetization -0.8966133
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.176183 electrons x Angstroem
Tr[quadrupol] -14254.578260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000908 eV
added-field ion interaction -7.172236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43542E+00 rms(broyden)= 0.43541E+00
rms(prec ) = 0.52198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
18.0759 4.0416 4.0416 2.5051 2.5051 1.5427 1.0006 1.0006 1.2223 1.2223
0.9402 0.9402 0.9380 0.9380 0.8158 0.8158 0.7063 0.7063 0.6125 0.4979
0.4979 0.5017 0.5017 0.4260 0.0821 0.3309 0.3309 0.3294 0.3294 0.2671
0.2671 0.2815 0.2635 0.2635 0.2493 0.2429 0.2109 0.2242 0.2242 0.1904
0.1679 0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47923926
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407171.55166949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38062553
PAW double counting = 61776.69000735 -60156.43992361
entropy T*S EENTRO = 0.00158474
eigenvalues EBANDS = -2432.89134350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09107264 eV
energy without entropy = -416.09265738 energy(sigma->0) = -416.09160088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3854440E+00 (-0.1132495E-01)
number of electron 674.0000011 magnetization -0.3953421
augmentation part 200.2888822 magnetization -0.0720138
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.332720 electrons x Angstroem
Tr[quadrupol] -14253.233921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction -21.486410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85020E+00 rms(broyden)= 0.85019E+00
rms(prec ) = 0.12014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
18.0687 4.0414 4.0414 2.5142 2.5142 1.5406 1.0006 1.0006 1.2165 1.2165
0.9428 0.9428 0.9484 0.9484 0.8175 0.8175 0.7049 0.7049 0.6152 0.4972
0.4972 0.4975 0.4975 0.4280 0.0821 0.3309 0.3309 0.3292 0.3292 0.2611
0.2611 0.0389 0.2818 0.2637 0.2637 0.2492 0.2431 0.2109 0.2242 0.2242
0.1904 0.1679 0.1824 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.16273455
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407153.75123367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52640822
PAW double counting = 61732.54964132 -60112.23476432
entropy T*S EENTRO = 0.00378177
eigenvalues EBANDS = -2436.97349156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47651661 eV
energy without entropy = -416.48029838 energy(sigma->0) = -416.47777720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14095
total energy-change (2. order) : 0.7866907E+00 (-0.1815419E-03)
number of electron 674.0000011 magnetization 1.1577349
augmentation part 200.2879077 magnetization 1.4693813
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.312835 electrons x Angstroem
Tr[quadrupol] -14253.148853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002863 eV
added-field ion interaction -23.935809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82022E+00 rms(broyden)= 0.82022E+00
rms(prec ) = 0.11587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
17.4276 3.8775 3.8775 2.0968 2.0968 0.9776 0.9776 1.0302 1.0302 1.0475
1.0475 0.8983 0.8983 0.6032 0.6032 0.6721 0.6721 0.0188 0.5202 0.4428
0.4428 0.4271 0.4271 0.4085 0.3151 0.3151 0.3274 0.3274 0.1679 0.2886
0.1786 0.1844 0.1935 0.2075 0.2243 0.2243 0.2619 0.2619 0.2509 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71371107
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407152.60766790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25634717
PAW double counting = 61732.25820355 -60111.93184108
entropy T*S EENTRO = 0.00261601
eigenvalues EBANDS = -2435.62160181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68982591 eV
energy without entropy = -415.69244193 energy(sigma->0) = -415.69069792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17916
total energy-change (2. order) :-0.5609843E+00 (-0.4947910E-02)
number of electron 674.0000011 magnetization 0.9470960
augmentation part 200.2908695 magnetization 0.9915955
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.415240 electrons x Angstroem
Tr[quadrupol] -14252.871082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005044 eV
added-field ion interaction -15.665077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10693E+01 rms(broyden)= 0.10693E+01
rms(prec ) = 0.15431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
17.8708 3.8491 3.8491 2.1932 2.1932 1.3304 1.3304 0.9237 0.9237 0.9162
0.9162 0.8868 0.8868 0.6038 0.6038 0.6714 0.6714 0.4996 0.4996 0.5201
0.0246 0.4305 0.4305 0.4032 0.3212 0.3212 0.3229 0.3229 0.1679 0.1800
0.1867 0.1867 0.2857 0.2054 0.2231 0.2231 0.2372 0.2372 0.2513 0.2513
0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98226237
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407130.19032835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03845567
PAW double counting = 61682.16061101 -60061.73637505
entropy T*S EENTRO = 0.00605058
eigenvalues EBANDS = -2466.75189354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25081023 eV
energy without entropy = -416.25686081 energy(sigma->0) = -416.25282709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17730
total energy-change (2. order) :-0.1052233E+00 (-0.1828248E-02)
number of electron 674.0000011 magnetization 1.3232484
augmentation part 200.2627957 magnetization 1.3979273
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.448467 electrons x Angstroem
Tr[quadrupol] -14252.970278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005884 eV
added-field ion interaction -7.552187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11153E+01 rms(broyden)= 0.11153E+01
rms(prec ) = 0.16167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
18.0643 3.8644 3.8644 2.2049 2.2049 1.5291 1.5291 0.9178 0.9178 0.9974
0.9974 0.6827 0.6827 0.8227 0.8227 0.6687 0.6687 0.4556 0.4556 0.0234
0.5264 0.4273 0.4273 0.4320 0.4320 0.4251 0.2872 0.2872 0.3288 0.3088
0.1680 0.2908 0.1788 0.1844 0.1931 0.2073 0.2249 0.2249 0.2618 0.2618
0.2507 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09431256
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407123.06265453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00560536
PAW double counting = 61643.01195648 -60022.38103189
entropy T*S EENTRO = 0.00653309
eigenvalues EBANDS = -2482.27116166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35603351 eV
energy without entropy = -416.36256660 energy(sigma->0) = -416.35821121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16761
total energy-change (2. order) : 0.2094174E+00 (-0.9413333E-03)
number of electron 674.0000011 magnetization 0.6008864
augmentation part 200.2287499 magnetization 0.5846975
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.420076 electrons x Angstroem
Tr[quadrupol] -14252.926827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005162 eV
added-field ion interaction -5.820726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99364E+00 rms(broyden)= 0.99364E+00
rms(prec ) = 0.14432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
20.1529 3.6760 3.6760 2.3115 1.6290 1.6290 1.6954 1.6346 0.9374 0.9374
0.9652 0.9652 0.8032 0.8032 0.5191 0.5191 0.6714 0.6714 0.5501 0.5501
0.0205 0.4677 0.4677 0.4807 0.4285 0.4285 0.3043 0.3043 0.3338 0.2997
0.2997 0.1680 0.1789 0.1845 0.1931 0.2064 0.2254 0.2254 0.2752 0.2378
0.2505 0.2505 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82649485
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407118.74057061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95222320
PAW double counting = 61628.68320498 -60007.93133155
entropy T*S EENTRO = 0.00602461
eigenvalues EBANDS = -2488.18306861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14661606 eV
energy without entropy = -416.15264067 energy(sigma->0) = -416.14862426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17768
total energy-change (2. order) : 0.2394263E+00 (-0.2144829E-02)
number of electron 674.0000011 magnetization -0.1729628
augmentation part 200.2040165 magnetization 0.1079366
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.362336 electrons x Angstroem
Tr[quadrupol] -14253.201584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003841 eV
added-field ion interaction -1.777440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75164E+00 rms(broyden)= 0.75163E+00
rms(prec ) = 0.10916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
21.3750 3.5750 3.5750 2.1325 2.1325 1.5401 1.5401 0.9338 0.9338 1.1970
0.9796 0.9796 0.9508 0.9508 0.5461 0.5461 0.6727 0.6727 0.5528 0.5528
0.0195 0.4554 0.4554 0.4850 0.4505 0.4505 0.3409 0.3409 0.3193 0.3193
0.3156 0.2917 0.1680 0.1788 0.1846 0.1933 0.2067 0.2243 0.2243 0.2622
0.2513 0.2513 0.2307 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87110224
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407115.90395735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73960475
PAW double counting = 61616.77034083 -59995.92654967
entropy T*S EENTRO = 0.00190736
eigenvalues EBANDS = -2494.70004500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90718976 eV
energy without entropy = -415.90909712 energy(sigma->0) = -415.90782555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16121
total energy-change (2. order) : 0.9060716E-01 (-0.7925733E-03)
number of electron 674.0000011 magnetization 0.7485301
augmentation part 200.2005779 magnetization 1.2610854
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.323101 electrons x Angstroem
Tr[quadrupol] -14253.221509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003054 eV
added-field ion interaction -0.620962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62420E+00 rms(broyden)= 0.62420E+00
rms(prec ) = 0.90424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
16.6625 3.2087 3.2087 1.8123 1.8123 1.6914 1.6914 0.8364 0.8364 0.8633
0.8633 0.6165 0.6165 0.7533 0.7533 0.5532 0.5532 0.6401 0.0085 0.4617
0.4617 0.4720 0.4093 0.4093 0.3325 0.2739 0.2739 0.3023 0.2868 0.2868
0.1676 0.1789 0.1833 0.1933 0.2249 0.2249 0.2213 0.2736 0.2698 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02836755
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407117.27992911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64366774
PAW double counting = 61609.04252293 -59988.17195842
entropy T*S EENTRO = 0.00262519
eigenvalues EBANDS = -2494.32228557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81658260 eV
energy without entropy = -415.81920779 energy(sigma->0) = -415.81745767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17891
total energy-change (2. order) : 0.3545923E+00 (-0.3716138E-02)
number of electron 674.0000011 magnetization 0.1215377
augmentation part 200.1941717 magnetization 0.3654378
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.238333 electrons x Angstroem
Tr[quadrupol] -14253.499311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001662 eV
added-field ion interaction 1.675240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35060E+00 rms(broyden)= 0.35058E+00
rms(prec ) = 0.50502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
17.6062 3.1252 3.1252 1.7534 1.7534 1.5443 1.3994 0.8297 0.8297 0.9931
0.9931 0.7974 0.7974 0.7607 0.7607 0.5804 0.5804 0.6178 0.5543 0.0106
0.4458 0.4458 0.4494 0.4091 0.4091 0.3029 0.3029 0.1674 0.1789 0.1850
0.3025 0.2847 0.2847 0.2042 0.2042 0.2260 0.2260 0.2752 0.2646 0.2474
0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32596125
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407129.82619267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81062445
PAW double counting = 61651.62366876 -60030.81922405
entropy T*S EENTRO = -0.00073967
eigenvalues EBANDS = -2483.81649547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46199031 eV
energy without entropy = -415.46125064 energy(sigma->0) = -415.46174375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15776
total energy-change (2. order) :-0.4020491E+00 (-0.4181235E-03)
number of electron 674.0000011 magnetization -0.8272245
augmentation part 200.2019742 magnetization -0.4490406
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.182384 electrons x Angstroem
Tr[quadrupol] -14253.075548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction -6.336354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29857E+00 rms(broyden)= 0.29857E+00
rms(prec ) = 0.42718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
18.9945 3.0890 3.0890 1.8401 1.7908 1.7908 1.6851 1.6851 0.8341 0.8341
0.7901 0.7901 0.7319 0.7319 0.7677 0.5771 0.5771 0.6177 0.6177 0.0096
0.4274 0.4274 0.4659 0.3943 0.3943 0.3847 0.3064 0.3064 0.3368 0.3015
0.2746 0.2698 0.2698 0.1675 0.1789 0.1833 0.1918 0.2262 0.2262 0.2329
0.2329 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31505628
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407125.93221464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35203244
PAW double counting = 61635.78248384 -60014.94863771
entropy T*S EENTRO = 0.00064248
eigenvalues EBANDS = -2479.67380920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86403943 eV
energy without entropy = -415.86468191 energy(sigma->0) = -415.86425359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17136
total energy-change (2. order) :-0.5030153E+00 (-0.1252791E-02)
number of electron 674.0000011 magnetization -0.6221038
augmentation part 200.2352148 magnetization -0.1130478
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.133898 electrons x Angstroem
Tr[quadrupol] -14252.774049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -6.249856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20203E+00 rms(broyden)= 0.20203E+00
rms(prec ) = 0.27824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
19.0007 2.9739 2.9739 1.9990 1.9990 1.6782 1.6782 0.8672 0.8672 1.3181
1.3181 0.8191 0.8191 0.6878 0.6878 0.7379 0.5163 0.5163 0.5653 0.5653
0.0104 0.5230 0.5230 0.4504 0.4107 0.4107 0.3027 0.3027 0.3272 0.2983
0.1675 0.1793 0.1832 0.1942 0.1942 0.2257 0.2257 0.2196 0.2751 0.2751
0.2691 0.2691 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40200239
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407116.29489940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78287258
PAW double counting = 61630.35014603 -60009.52485410
entropy T*S EENTRO = 0.00365740
eigenvalues EBANDS = -2489.32638669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36705470 eV
energy without entropy = -416.37071210 energy(sigma->0) = -416.36827384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17788
total energy-change (2. order) :-0.4650225E+00 (-0.2370957E-02)
number of electron 674.0000011 magnetization -0.6068714
augmentation part 200.2312238 magnetization -0.2104895
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.021310 electrons x Angstroem
Tr[quadrupol] -14252.689082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.185429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11348E+00 rms(broyden)= 0.11345E+00
rms(prec ) = 0.14473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
19.1967 2.9403 2.9403 2.1621 2.1621 1.6849 1.6849 1.4466 1.4466 0.8662
0.8662 0.8469 0.8469 0.7816 0.6553 0.6553 0.5668 0.5668 0.6613 0.5368
0.5368 0.0106 0.4777 0.4777 0.4240 0.4240 0.3561 0.3561 0.3040 0.3040
0.2915 0.2915 0.2709 0.2709 0.2689 0.2422 0.2255 0.2255 0.1675 0.2194
0.1793 0.1835 0.1953 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46694102
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407105.89177344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24491244
PAW double counting = 61582.08480421 -59960.98447212
entropy T*S EENTRO = 0.00261511
eigenvalues EBANDS = -2504.99551148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83207717 eV
energy without entropy = -416.83469228 energy(sigma->0) = -416.83294887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17518
total energy-change (2. order) :-0.1949061E+00 (-0.1443619E-02)
number of electron 674.0000011 magnetization -0.1493081
augmentation part 200.2159929 magnetization 0.2132710
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.026027 electrons x Angstroem
Tr[quadrupol] -14252.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.447798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20172E+00 rms(broyden)= 0.20172E+00
rms(prec ) = 0.28330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
5.2729 2.5879 2.5879 2.6119 1.8433 1.8433 1.0451 1.0451 1.3700 1.3700
0.7914 0.7914 0.6944 0.6944 0.5401 0.5401 0.6213 0.5342 0.5342 0.0120
0.4110 0.4110 0.4039 0.4039 0.4377 0.3238 0.3238 0.3017 0.2943 0.2943
0.2734 0.2734 0.1677 0.1780 0.1921 0.1921 0.2255 0.2255 0.2205 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10016090
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407094.07733165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03059714
PAW double counting = 61540.93439371 -59919.59633594
entropy T*S EENTRO = 0.00158957
eigenvalues EBANDS = -2519.66046407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02698326 eV
energy without entropy = -417.02857283 energy(sigma->0) = -417.02751312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15920
total energy-change (2. order) : 0.7968635E-01 (-0.7966815E-03)
number of electron 674.0000011 magnetization -0.4570486
augmentation part 200.2102369 magnetization -0.2402502
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.030351 electrons x Angstroem
Tr[quadrupol] -14252.133874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.688359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20430E+00 rms(broyden)= 0.20430E+00
rms(prec ) = 0.29263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
5.2444 3.5211 2.5767 2.5767 1.8449 1.8449 1.0896 1.0896 1.1628 1.1628
0.8644 0.8644 0.7379 0.7379 0.6973 0.6973 0.5350 0.5350 0.5503 0.5503
0.4228 0.4228 0.0116 0.4024 0.4024 0.3590 0.3284 0.1676 0.1782 0.1918
0.1918 0.3011 0.2865 0.2865 0.2690 0.2690 0.2253 0.2253 0.2593 0.2400
0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34071493
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407086.21736068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09052424
PAW double counting = 61548.23440305 -59926.86227618
entropy T*S EENTRO = 0.00042079
eigenvalues EBANDS = -2527.77413015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94729691 eV
energy without entropy = -416.94771770 energy(sigma->0) = -416.94743718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16562
total energy-change (2. order) :-0.1169335E+00 (-0.7032972E-03)
number of electron 674.0000011 magnetization 0.1935316
augmentation part 200.1866492 magnetization 0.4662168
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.024155 electrons x Angstroem
Tr[quadrupol] -14251.946315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.343688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20036E+00 rms(broyden)= 0.20036E+00
rms(prec ) = 0.27834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
4.7905 4.7905 2.6576 2.6576 1.9618 1.9618 1.0481 1.0481 1.4065 1.4065
0.7871 0.7871 0.9090 0.7347 0.7347 0.5196 0.5196 0.6155 0.4724 0.4724
0.5603 0.5603 0.0116 0.3931 0.3931 0.3602 0.3332 0.3332 0.1675 0.1782
0.1911 0.1911 0.2943 0.2886 0.2886 0.2552 0.2552 0.2667 0.2259 0.2259
0.2378 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99605427
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407082.53676916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95512313
PAW double counting = 61524.70895623 -59903.17802873
entropy T*S EENTRO = 0.00039580
eigenvalues EBANDS = -2531.25036906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06423044 eV
energy without entropy = -417.06462625 energy(sigma->0) = -417.06436238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16360
total energy-change (2. order) :-0.1695011E+00 (-0.8169896E-03)
number of electron 674.0000011 magnetization -0.1309135
augmentation part 200.1655273 magnetization -0.0630110
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.019408 electrons x Angstroem
Tr[quadrupol] -14251.775451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.963781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11129E+00 rms(broyden)= 0.11128E+00
rms(prec ) = 0.14990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
5.7925 3.9883 2.9229 2.9229 1.8193 1.8193 1.4667 1.4667 0.9821 0.9821
0.9749 0.8066 0.8066 0.7591 0.7591 0.5546 0.5546 0.5974 0.5974 0.6066
0.0115 0.4524 0.4524 0.4320 0.4320 0.4353 0.3408 0.3408 0.2850 0.2850
0.1673 0.1781 0.1900 0.1900 0.2958 0.2958 0.2239 0.2239 0.2693 0.2693
0.2192 0.2347 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68859100
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407081.83586232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79050639
PAW double counting = 61554.46102792 -59932.96309238
entropy T*S EENTRO = -0.00037303
eigenvalues EBANDS = -2529.61493620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23373153 eV
energy without entropy = -417.23335851 energy(sigma->0) = -417.23360719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15433
total energy-change (2. order) :-0.1319626E+00 (-0.3663927E-03)
number of electron 674.0000011 magnetization -0.0635348
augmentation part 200.1766382 magnetization 0.0488715
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.036858 electrons x Angstroem
Tr[quadrupol] -14251.748289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.720375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90399E-01 rms(broyden)= 0.90398E-01
rms(prec ) = 0.12455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8833
5.9152 3.9022 3.0047 3.0047 1.8221 1.8221 1.6366 1.6366 0.9482 0.9482
0.9940 0.9940 0.7814 0.7814 0.7453 0.7453 0.5383 0.5383 0.6176 0.5660
0.5660 0.0109 0.4338 0.4338 0.4088 0.4088 0.4278 0.3370 0.3370 0.1673
0.1781 0.1902 0.1902 0.2742 0.2742 0.2977 0.2977 0.2240 0.2240 0.2693
0.2693 0.2191 0.2362 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93196809
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407081.13692498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67887131
PAW double counting = 61573.82473285 -59952.42139535
entropy T*S EENTRO = -0.00023859
eigenvalues EBANDS = -2529.48311457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36569417 eV
energy without entropy = -417.36545558 energy(sigma->0) = -417.36561464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15989
total energy-change (2. order) :-0.9310949E-01 (-0.5118267E-03)
number of electron 674.0000011 magnetization -0.3286456
augmentation part 200.1995733 magnetization -0.2744474
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.055430 electrons x Angstroem
Tr[quadrupol] -14251.639744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -2.421869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62092E-01 rms(broyden)= 0.62091E-01
rms(prec ) = 0.86428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
6.1358 2.4065 2.4065 2.0240 2.0240 1.6563 1.2721 1.2721 1.0307 1.0307
0.7366 0.7366 0.8390 0.8390 0.5712 0.5712 0.6326 0.6326 0.6157 0.5660
0.0106 0.3943 0.3943 0.4243 0.3441 0.3441 0.1675 0.1783 0.2770 0.2770
0.2948 0.2948 0.1952 0.2101 0.2257 0.2257 0.2257 0.2634 0.2634 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23042404
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407077.24075578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57824803
PAW double counting = 61592.79411627 -59971.52642220
entropy T*S EENTRO = 0.00020700
eigenvalues EBANDS = -2532.53502810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45880366 eV
energy without entropy = -417.45901066 energy(sigma->0) = -417.45887266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13496
total energy-change (2. order) :-0.1323771E+00 (-0.1640630E-03)
number of electron 674.0000011 magnetization -0.6541064
augmentation part 200.2047142 magnetization -0.5478599
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.065762 electrons x Angstroem
Tr[quadrupol] -14251.452181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.873303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50473E-01 rms(broyden)= 0.50473E-01
rms(prec ) = 0.66256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
6.7057 2.3940 2.3940 2.0461 2.0461 2.0196 1.6635 1.1312 1.1312 1.0881
0.7498 0.7498 0.8561 0.8561 0.5496 0.5496 0.6707 0.6707 0.6142 0.5611
0.0109 0.5209 0.3865 0.3865 0.3580 0.3580 0.3222 0.1672 0.3024 0.2742
0.2742 0.1783 0.1923 0.2013 0.2250 0.2250 0.2214 0.2726 0.2579 0.2579
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77895360
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407071.97780674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41573087
PAW double counting = 61584.07084501 -59962.79920222
entropy T*S EENTRO = -0.00012099
eigenvalues EBANDS = -2537.31998740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59118079 eV
energy without entropy = -417.59105980 energy(sigma->0) = -417.59114046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13018
total energy-change (2. order) :-0.1010333E+00 (-0.1638499E-03)
number of electron 674.0000011 magnetization -0.5517613
augmentation part 200.2085126 magnetization -0.3872872
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.079838 electrons x Angstroem
Tr[quadrupol] -14251.296997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -3.488332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42888E-01 rms(broyden)= 0.42887E-01
rms(prec ) = 0.47212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
7.0233 2.3942 2.3942 2.5314 2.0694 2.0694 1.7281 1.1480 1.1480 1.0623
0.7497 0.7497 0.8528 0.8528 0.5218 0.5218 0.6716 0.6716 0.5906 0.5906
0.5926 0.0122 0.4215 0.4215 0.3908 0.3565 0.3308 0.3308 0.2771 0.2771
0.1671 0.1807 0.1807 0.3011 0.2067 0.2254 0.2254 0.2677 0.2677 0.2207
0.2462 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16386477
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407068.06050226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29669378
PAW double counting = 61583.08867688 -59961.82801026
entropy T*S EENTRO = 0.00018846
eigenvalues EBANDS = -2540.59353258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69221414 eV
energy without entropy = -417.69240260 energy(sigma->0) = -417.69227696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12625
total energy-change (2. order) :-0.4546726E-01 (-0.9291200E-04)
number of electron 674.0000011 magnetization -0.4345252
augmentation part 200.2049412 magnetization -0.2831445
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.101083 electrons x Angstroem
Tr[quadrupol] -14251.232070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -4.114997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38873E-01 rms(broyden)= 0.38871E-01
rms(prec ) = 0.46238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
7.2032 2.3381 2.3381 2.7203 2.0925 2.0925 1.7286 1.2298 1.2298 1.0747
0.7564 0.7564 0.8244 0.8244 0.7511 0.5384 0.5384 0.6385 0.6385 0.6405
0.0123 0.5799 0.4079 0.4079 0.4511 0.4511 0.3383 0.3383 0.1668 0.1770
0.1770 0.3153 0.3153 0.2012 0.2266 0.2266 0.2206 0.2726 0.2726 0.2707
0.2600 0.2600 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53708678
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.14426709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25216803
PAW double counting = 61589.51648009 -59968.26847294
entropy T*S EENTRO = -0.00008244
eigenvalues EBANDS = -2540.87100092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73768140 eV
energy without entropy = -417.73759896 energy(sigma->0) = -417.73765392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.2783803E-01 (-0.4769178E-04)
number of electron 674.0000011 magnetization -0.3661942
augmentation part 200.2057902 magnetization -0.2326070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116147 electrons x Angstroem
Tr[quadrupol] -14251.194052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -4.381704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55082E-01 rms(broyden)= 0.55081E-01
rms(prec ) = 0.76997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
7.5847 2.3271 2.3271 2.8537 1.9802 1.9802 1.8447 1.3201 1.3201 1.1118
0.7971 0.7971 0.8753 0.7103 0.7103 0.7782 0.7782 0.5336 0.5336 0.0122
0.4251 0.4251 0.6255 0.5891 0.5255 0.5255 0.3370 0.3370 0.3322 0.1669
0.1784 0.1784 0.2981 0.2981 0.2732 0.2732 0.2015 0.2264 0.2264 0.2199
0.2684 0.2579 0.2411 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27028470
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407066.31919370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22753045
PAW double counting = 61591.62982523 -59970.38558133
entropy T*S EENTRO = -0.00010770
eigenvalues EBANDS = -2541.42868416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76551942 eV
energy without entropy = -417.76541173 energy(sigma->0) = -417.76548352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.1216512E-01 (-0.2003280E-04)
number of electron 674.0000011 magnetization -0.1757353
augmentation part 200.2083658 magnetization -0.0578930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.115387 electrons x Angstroem
Tr[quadrupol] -14251.174844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -4.353030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39313E-01 rms(broyden)= 0.39313E-01
rms(prec ) = 0.55526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
7.1218 3.4811 2.1531 2.1531 1.7067 1.7067 1.5603 1.5603 0.8552 0.8552
0.9337 0.8212 0.6481 0.6481 0.7186 0.7186 0.5627 0.5627 0.6328 0.4955
0.4955 0.0109 0.4372 0.4372 0.3395 0.3293 0.3293 0.1754 0.1806 0.3024
0.2684 0.2684 0.2798 0.2284 0.2284 0.2587 0.2587 0.2349 0.2120 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29896342
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407065.67888440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21716641
PAW double counting = 61590.56137854 -59969.30875712
entropy T*S EENTRO = -0.00000005
eigenvalues EBANDS = -2542.10795842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77768455 eV
energy without entropy = -417.77768450 energy(sigma->0) = -417.77768453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.5358161E-02 (-0.3733259E-04)
number of electron 674.0000011 magnetization -0.0595368
augmentation part 200.2082488 magnetization 0.0030336
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.108290 electrons x Angstroem
Tr[quadrupol] -14251.202192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -3.762177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13226E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.17922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
7.8722 3.6023 2.1601 2.1601 1.5216 1.5216 1.5675 1.4187 1.4187 0.8529
0.8529 0.9381 0.6985 0.6985 0.7470 0.7470 0.5393 0.5393 0.6361 0.6361
0.0122 0.4571 0.4571 0.4347 0.3459 0.3325 0.3325 0.1750 0.1806 0.2995
0.2995 0.2711 0.2711 0.2287 0.2287 0.2122 0.2145 0.2294 0.2644 0.2644
0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88986280
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407065.47263078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21258646
PAW double counting = 61589.83598245 -59968.57331824
entropy T*S EENTRO = -0.00005937
eigenvalues EBANDS = -2542.91587311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78304271 eV
energy without entropy = -417.78298334 energy(sigma->0) = -417.78302292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.5124213E-02 (-0.2003615E-04)
number of electron 674.0000011 magnetization -0.0562812
augmentation part 200.2077703 magnetization -0.0320833
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107103 electrons x Angstroem
Tr[quadrupol] -14251.218015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -3.401389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44197E-02 rms(broyden)= 0.44171E-02
rms(prec ) = 0.48783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
8.1870 3.6413 2.1234 2.1234 1.7675 1.5224 1.5224 1.5013 1.5013 0.8790
0.8790 0.7522 0.7522 0.9145 0.7521 0.7521 0.7433 0.6283 0.5316 0.5316
0.0125 0.4735 0.4735 0.4338 0.3636 0.3474 0.3474 0.2832 0.2832 0.1750
0.1812 0.3115 0.2011 0.2277 0.2277 0.2816 0.2816 0.2191 0.2619 0.2619
0.2364 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25065898
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407065.46341174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20869435
PAW double counting = 61589.59541920 -59968.33295135
entropy T*S EENTRO = -0.00012786
eigenvalues EBANDS = -2543.28685558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78816692 eV
energy without entropy = -417.78803906 energy(sigma->0) = -417.78812430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8847
total energy-change (2. order) :-0.1665926E-02 (-0.5592989E-05)
number of electron 674.0000011 magnetization -0.0416631
augmentation part 200.2058133 magnetization -0.0231640
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.108284 electrons x Angstroem
Tr[quadrupol] -14251.245493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -3.115820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35859E-02 rms(broyden)= 0.35854E-02
rms(prec ) = 0.42228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
8.6550 3.6885 2.1461 2.1461 1.5480 1.5480 1.7063 1.5375 1.5375 0.9057
0.9057 0.7633 0.7633 0.9066 0.9066 0.7587 0.7587 0.5512 0.5512 0.6099
0.6099 0.0135 0.4711 0.4711 0.4361 0.3523 0.2916 0.2916 0.3207 0.3207
0.1748 0.1790 0.2879 0.2879 0.2036 0.2277 0.2277 0.2624 0.2624 0.2229
0.2295 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53622014
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407066.08004773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21076105
PAW double counting = 61590.00663678 -59968.74707868
entropy T*S EENTRO = -0.00017158
eigenvalues EBANDS = -2542.95655990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78983285 eV
energy without entropy = -417.78966127 energy(sigma->0) = -417.78977565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7861
total energy-change (2. order) :-0.1396424E-02 (-0.3496460E-05)
number of electron 674.0000011 magnetization 0.0023558
augmentation part 200.2061865 magnetization 0.0150202
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110233 electrons x Angstroem
Tr[quadrupol] -14251.263645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -2.842997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37185E-02 rms(broyden)= 0.37183E-02
rms(prec ) = 0.47210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
9.2352 4.1691 2.1399 2.1399 1.9948 1.9948 1.5461 1.5461 0.8981 0.8981
1.1361 1.1361 0.9205 0.7410 0.7410 0.7448 0.7448 0.6952 0.5584 0.5584
0.6215 0.0137 0.4691 0.4691 0.4598 0.3774 0.1714 0.2909 0.2909 0.3270
0.3204 0.3204 0.1803 0.1907 0.2848 0.2848 0.2256 0.2256 0.2111 0.2175
0.2338 0.2626 0.2626 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80903049
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407066.31550267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21125133
PAW double counting = 61589.77707722 -59968.52307437
entropy T*S EENTRO = -0.00015725
eigenvalues EBANDS = -2542.99026111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79122927 eV
energy without entropy = -417.79107202 energy(sigma->0) = -417.79117685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7805
total energy-change (2. order) :-0.1282244E-02 (-0.3654837E-05)
number of electron 674.0000011 magnetization -0.0604185
augmentation part 200.2064804 magnetization -0.0606517
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.113072 electrons x Angstroem
Tr[quadrupol] -14251.275378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -2.578867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22290E-02 rms(broyden)= 0.22287E-02
rms(prec ) = 0.24781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
8.7302 2.5253 2.5253 1.8567 1.8567 1.7981 1.5122 0.9153 0.9153 1.0901
1.0901 0.8573 0.0120 0.6777 0.6777 0.7110 0.7110 0.5692 0.5692 0.6559
0.4906 0.4906 0.5579 0.3795 0.1753 0.1789 0.1915 0.1915 0.2908 0.2908
0.2101 0.2357 0.2419 0.2561 0.2561 0.2913 0.2913 0.3160 0.3160 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07314260
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407066.33305311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20993993
PAW double counting = 61589.90620109 -59968.65810723
entropy T*S EENTRO = -0.00018863
eigenvalues EBANDS = -2543.23085325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79251151 eV
energy without entropy = -417.79232288 energy(sigma->0) = -417.79244864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7159
total energy-change (2. order) :-0.7036714E-04 (-0.2330965E-05)
number of electron 674.0000011 magnetization -0.0262098
augmentation part 200.2057738 magnetization -0.0116797
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.115044 electrons x Angstroem
Tr[quadrupol] -14251.300460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -2.280591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24250E-02 rms(broyden)= 0.24249E-02
rms(prec ) = 0.27829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
8.8197 3.4134 1.8925 1.8925 1.9677 1.6738 1.6738 0.9144 0.9144 1.1459
1.1459 0.9163 0.8471 0.6072 0.6072 0.7052 0.6381 0.6381 0.5694 0.5694
0.0124 0.4894 0.4894 0.4220 0.3868 0.2898 0.2898 0.1753 0.1790 0.1883
0.1883 0.3165 0.3066 0.3006 0.3006 0.2126 0.2752 0.2573 0.2486 0.2397
0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37140473
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407066.81840202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21268671
PAW double counting = 61590.05247330 -59968.80652497
entropy T*S EENTRO = -0.00018005
eigenvalues EBANDS = -2543.04444667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79258188 eV
energy without entropy = -417.79240183 energy(sigma->0) = -417.79252186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6665
total energy-change (2. order) :-0.5420239E-03 (-0.9164347E-06)
number of electron 674.0000011 magnetization 0.0027461
augmentation part 200.2057999 magnetization 0.0080253
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.115206 electrons x Angstroem
Tr[quadrupol] -14251.340594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -1.596337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16331E-02 rms(broyden)= 0.16328E-02
rms(prec ) = 0.20984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
8.9878 4.6318 1.8962 1.8962 2.0523 1.8017 0.9158 0.9158 1.2700 1.2700
1.0948 1.0948 0.9757 0.0118 0.6198 0.6198 0.6988 0.6487 0.6487 0.5397
0.5397 0.5809 0.4853 0.4853 0.3821 0.2914 0.2914 0.1765 0.1765 0.1780
0.1851 0.3229 0.3229 0.2132 0.3057 0.2976 0.2884 0.2615 0.2615 0.2478
0.2381 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05565748
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.06826333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21352956
PAW double counting = 61589.90654796 -59968.66004589
entropy T*S EENTRO = -0.00018089
eigenvalues EBANDS = -2543.48077587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79312390 eV
energy without entropy = -417.79294302 energy(sigma->0) = -417.79306361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6483
total energy-change (2. order) :-0.2801774E-03 (-0.4699714E-06)
number of electron 674.0000011 magnetization 0.0100418
augmentation part 200.2056064 magnetization 0.0082906
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.115907 electrons x Angstroem
Tr[quadrupol] -14251.394757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -0.568584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14231E-02 rms(broyden)= 0.14230E-02
rms(prec ) = 0.18270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
9.1786 5.0790 1.9211 1.9211 2.0797 1.8065 1.4573 1.4573 0.9027 0.9027
1.0432 1.0432 0.9643 0.6960 0.6960 0.7164 0.7164 0.5434 0.5434 0.6395
0.6395 0.0099 0.4768 0.4768 0.4224 0.3659 0.2899 0.2899 0.3253 0.1790
0.1732 0.1732 0.1921 0.1966 0.3052 0.2975 0.2859 0.2859 0.2210 0.2563
0.2563 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08340639
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.22469721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21393541
PAW double counting = 61589.96168346 -59968.71464707
entropy T*S EENTRO = -0.00018520
eigenvalues EBANDS = -2544.35330693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79340408 eV
energy without entropy = -417.79321888 energy(sigma->0) = -417.79334235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6541
total energy-change (2. order) :-0.1482572E-03 (-0.5231479E-06)
number of electron 674.0000011 magnetization 0.0113231
augmentation part 200.2055137 magnetization 0.0082258
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119100 electrons x Angstroem
Tr[quadrupol] -14251.161431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -5.203803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23840E-02 rms(broyden)= 0.23837E-02
rms(prec ) = 0.33820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
9.2648 5.3521 1.9211 1.9211 2.1695 2.0132 1.5209 1.5209 0.8931 0.8931
1.0444 1.0444 0.9077 0.6957 0.6957 0.0120 0.5334 0.5334 0.7313 0.7313
0.6553 0.6553 0.6542 0.4765 0.4765 0.3741 0.3741 0.2867 0.2867 0.1738
0.1738 0.1799 0.1813 0.1900 0.3119 0.3059 0.2966 0.2966 0.2835 0.2187
0.2364 0.2421 0.2556 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44816514
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.42429112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21460442
PAW double counting = 61589.92917580 -59968.68269582
entropy T*S EENTRO = -0.00018811
eigenvalues EBANDS = -2539.51872972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79355234 eV
energy without entropy = -417.79336423 energy(sigma->0) = -417.79348964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5425
total energy-change (2. order) :-0.4091075E-04 (-0.2791181E-06)
number of electron 674.0000011 magnetization -0.0019824
augmentation part 200.2053847 magnetization -0.0054445
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.121164 electrons x Angstroem
Tr[quadrupol] -14251.050570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -7.463041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38456E-02 rms(broyden)= 0.38455E-02
rms(prec ) = 0.56075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
8.7383 3.6002 2.1281 1.9280 1.9280 1.5965 1.5965 1.4086 1.0516 1.0382
1.0382 0.8291 0.8291 0.7271 0.7271 0.6935 0.0107 0.4716 0.4716 0.6142
0.5975 0.4827 0.4335 0.4025 0.1789 0.1789 0.1802 0.1771 0.3610 0.2823
0.2823 0.3392 0.2151 0.2335 0.2956 0.2899 0.2899 0.2743 0.2539 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18891225
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.54623323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21500105
PAW double counting = 61589.88798458 -59968.64176787
entropy T*S EENTRO = -0.00019724
eigenvalues EBANDS = -2537.13769987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79359325 eV
energy without entropy = -417.79339601 energy(sigma->0) = -417.79352750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6012
total energy-change (2. order) : 0.4310059E-05 (-0.1553966E-06)
number of electron 674.0000011 magnetization -0.0019824
augmentation part 200.2053847 magnetization -0.0054445
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121521 electrons x Angstroem
Tr[quadrupol] -14250.999947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -8.572719 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07923167
Ewald energy TEWEN = 357162.28977377
-Hartree energ DENC = -407067.73300688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21574234
PAW double counting = 61589.73591026 -59968.48984511
entropy T*S EENTRO = -0.00019185
eigenvalues EBANDS = -2535.84183646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79358894 eV
energy without entropy = -417.79339709 energy(sigma->0) = -417.79352499
--------------------------------------------------------------------------------------------------------
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 -73.8350 2 -73.8358 3 -73.8336 4 -73.8347 5 -73.8226
6 -73.8093 7 -73.8192 8 -73.8269 9 -73.8388 10 -73.8290
11 -73.8423 12 -73.8121 13 -73.8348 14 -73.8370 15 -73.8424
16 -73.8317 17 -74.3639 18 -74.3658 19 -74.3491 20 -74.3382
21 -74.3652 22 -74.3590 23 -74.3469 24 -74.3618 25 -74.3306
26 -74.3554 27 -74.3540 28 -74.3582 29 -74.3686 30 -74.3637
31 -74.3594 32 -74.3265 33 -74.3595 34 -74.3470 35 -74.3646
36 -74.3672 37 -74.3619 38 -74.3581 39 -74.3595 40 -74.3646
41 -74.3380 42 -74.3487 43 -74.3451 44 -74.3375 45 -74.3347
46 -74.3547 47 -74.3867 48 -74.3526 49 -73.8407 50 -73.8579
51 -73.8448 52 -73.8690 53 -74.2191 54 -73.8308 55 -73.8446
56 -73.8627 57 -73.8680 58 -73.8514 59 -73.8554 60 -73.8551
61 -73.8658 62 -73.8256 63 -73.8254 64 -73.8682 65 -39.7484
66 -40.3426 67 -39.5511 68 -40.7604 69 -76.9623 70 -77.1780
71 -77.0601 72 -76.0095 73 -95.1395
E-fermi : -0.1856 XC(G=0): -5.1043 alpha+bet : -5.3965
Fermi energy: -0.1856294998
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5669 1.00000
2 -21.6238 1.00000
3 -21.1527 1.00000
4 -20.6063 1.00000
5 -12.6264 1.00000
6 -9.7922 1.00000
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234 -2.2984 1.00000
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240 -2.2022 1.00000
241 -2.1995 1.00000
242 -2.1875 1.00000
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244 -2.1206 1.00000
245 -2.1193 1.00000
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255 -1.7799 1.00000
256 -1.7687 1.00000
257 -1.7580 1.00000
258 -1.7512 1.00000
259 -1.7436 1.00000
260 -1.7352 1.00000
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262 -1.7293 1.00000
263 -1.7087 1.00000
264 -1.7043 1.00000
265 -1.7017 1.00000
266 -1.6987 1.00000
267 -1.6963 1.00000
268 -1.6937 1.00000
269 -1.5441 1.00000
270 -1.5403 1.00000
271 -1.5367 1.00000
272 -1.5227 1.00000
273 -1.5105 1.00000
274 -1.5068 1.00000
275 -1.4837 1.00000
276 -1.4702 1.00000
277 -1.4649 1.00000
278 -1.4581 1.00000
279 -1.4432 1.00000
280 -1.4298 1.00000
281 -1.4137 1.00000
282 -1.4135 1.00000
283 -1.4076 1.00000
284 -1.4015 1.00000
285 -1.3951 1.00000
286 -1.3796 1.00000
287 -1.3683 1.00000
288 -1.2610 1.00000
289 -1.2592 1.00000
290 -1.2464 1.00000
291 -1.2410 1.00000
292 -1.2383 1.00000
293 -1.2352 1.00000
294 -1.2183 1.00000
295 -1.1443 1.00000
296 -1.1426 1.00000
297 -1.1313 1.00000
298 -0.9708 1.00000
299 -0.9380 1.00000
300 -0.9180 1.00000
301 -0.7531 1.00000
302 -0.7482 1.00000
303 -0.7249 1.00000
304 -0.7215 1.00000
305 -0.7202 1.00000
306 -0.7138 1.00000
307 -0.6661 1.00000
308 -0.6610 1.00000
309 -0.6009 1.00000
310 -0.5472 1.00000
311 -0.5290 1.00000
312 -0.5250 1.00000
313 -0.5219 1.00000
314 -0.5092 1.00000
315 -0.4526 1.00000
316 -0.4078 1.00000
317 -0.4034 1.00000
318 -0.3448 1.00003
319 -0.3264 1.00025
320 -0.3213 1.00042
321 -0.3167 1.00066
322 -0.2230 0.97551
323 -0.2039 0.78760
324 -0.1684 0.22737
325 -0.1655 0.18846
326 -0.1564 0.08707
327 -0.1491 0.02972
328 -0.1476 0.02076
329 -0.1469 0.01655
330 -0.1435 -0.00028
331 -0.1412 -0.00948
332 -0.1357 -0.02500
333 -0.1335 -0.02896
334 -0.1309 -0.03235
335 -0.1108 -0.02783
336 -0.0894 -0.01012
337 -0.0870 -0.00870
338 -0.0825 -0.00648
339 0.0530 -0.00000
340 0.0552 -0.00000
341 0.0815 -0.00000
342 0.0872 -0.00000
343 0.0901 -0.00000
344 0.0918 -0.00000
345 0.0930 -0.00000
346 0.0987 -0.00000
347 0.1069 -0.00000
348 0.1079 -0.00000
349 0.1138 -0.00000
350 0.1171 -0.00000
351 0.1202 -0.00000
352 0.1219 -0.00000
353 0.2617 -0.00000
354 0.3794 -0.00000
355 0.3802 -0.00000
356 0.3974 -0.00000
357 0.4277 -0.00000
358 0.4289 -0.00000
359 0.4295 -0.00000
360 0.5593 -0.00000
361 0.7399 -0.00000
362 0.7710 -0.00000
363 0.8251 -0.00000
364 1.8739 0.00000
365 1.8769 0.00000
366 1.8791 0.00000
367 1.8802 0.00000
368 1.8814 0.00000
369 1.8824 0.00000
370 2.0986 0.00000
371 2.1144 0.00000
372 2.1793 0.00000
373 2.1936 0.00000
374 2.1995 0.00000
375 2.2071 0.00000
376 2.2179 0.00000
377 2.2257 0.00000
378 2.3360 0.00000
379 2.3973 0.00000
380 2.4027 0.00000
381 2.4109 0.00000
382 2.4164 0.00000
383 2.4203 0.00000
384 2.4815 0.00000
385 2.5436 0.00000
386 2.5506 0.00000
387 2.5865 0.00000
388 2.8827 0.00000
389 2.8889 0.00000
390 2.8942 0.00000
391 3.3944 0.00000
392 3.4903 0.00000
393 3.5126 0.00000
394 3.5217 0.00000
395 3.5417 0.00000
396 3.6134 0.00000
397 3.8791 0.00000
398 4.3188 0.00000
399 4.3984 0.00000
400 4.5012 0.00000
401 4.5273 0.00000
402 4.5415 0.00000
403 4.5897 0.00000
404 4.8479 0.00000
405 4.8599 0.00000
406 5.2612 0.00000
407 5.3222 0.00000
408 5.3402 0.00000
409 5.3648 0.00000
410 5.3877 0.00000
411 5.4252 0.00000
412 5.4790 0.00000
413 5.5814 0.00000
414 5.6512 0.00000
415 5.8084 0.00000
416 5.8223 0.00000
417 5.8798 0.00000
418 5.9109 0.00000
419 5.9364 0.00000
420 5.9567 0.00000
421 6.0534 0.00000
422 6.2621 0.00000
423 6.3415 0.00000
424 6.4020 0.00000
425 6.4337 0.00000
426 6.4444 0.00000
427 6.4623 0.00000
428 6.4957 0.00000
429 6.4999 0.00000
430 6.6488 0.00000
431 6.7605 0.00000
432 6.8335 0.00000
433 6.8762 0.00000
434 6.8991 0.00000
435 6.9425 0.00000
436 6.9759 0.00000
437 7.1080 0.00000
438 7.1338 0.00000
439 7.1899 0.00000
440 7.2521 0.00000
441 7.3205 0.00000
442 7.3673 0.00000
443 7.3991 0.00000
444 7.4413 0.00000
445 7.4689 0.00000
446 7.4922 0.00000
447 7.5031 0.00000
448 7.5648 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -21.6236 1.00000
3 -21.1526 1.00000
4 -20.6063 1.00000
5 -12.6264 1.00000
6 -9.6975 1.00000
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10 -8.2651 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) -37.85079
E6 (eV) : -20.0235
E8 (eV) : -17.8273
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 392624.64679392421.36403************ -236.85414 -166.83305 141.65107
Hartree402930.31996402735.02519************ -196.16518 -140.63705 103.69201
E(xc) -2991.61265 -2991.47943 -3009.87013 -0.13879 -0.19321 0.11717
Local ************************814322.23931 431.33222 310.38921 -239.48842
n-local 305.76658 302.59250 246.26189 0.31666 1.90302 1.87283
augment 3337.93191 3338.52619 3448.05699 -0.24081 -0.91730 -0.65948
Kinetic 9877.15941 9863.15206 10144.86654 0.88982 -2.34549 -6.43349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.82269 -39.76842 -26.92309 0.02666 0.01872 -0.01272
-------------------------------------------------------------------------------------
Total -67.17019 -66.68663 -1.29631 -0.83355 1.38486 0.73897
in kB -34.79799 -34.54748 -0.67156 -0.43183 0.71744 0.38283
external pressure = -23.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.514E+01 -.759E+01 -.766E+03 0.511E+01 0.756E+01 0.766E+03 0.374E-01 0.229E-01 0.432E+00 -.544E-02 0.483E-02 -.181E+00
0.334E+01 0.480E+01 -.768E+03 -.336E+01 -.481E+01 0.767E+03 0.199E-01 0.155E-01 0.447E+00 -.393E-02 -.126E-02 -.183E+00
0.725E+01 -.567E+01 -.762E+03 -.722E+01 0.569E+01 0.762E+03 -.384E-01 -.196E-01 0.381E+00 0.363E-02 0.482E-02 -.180E+00
-.164E+02 -.908E+01 -.741E+03 0.164E+02 0.900E+01 0.740E+03 0.181E-01 0.900E-01 0.461E+00 -.508E-02 0.168E-02 -.179E+00
-.792E+01 0.160E+02 -.733E+03 0.799E+01 -.159E+02 0.733E+03 -.505E-01 -.810E-01 0.499E+00 -.450E-03 -.205E-02 -.181E+00
-.192E+01 -.773E+01 -.739E+03 0.176E+01 0.787E+01 0.739E+03 0.165E+00 -.159E+00 0.116E+00 0.132E-02 0.380E-02 -.177E+00
-.132E+02 0.737E+01 -.760E+03 0.131E+02 -.736E+01 0.760E+03 0.461E-01 -.203E-01 0.377E+00 -.691E-03 -.615E-02 -.182E+00
-.674E+01 -.187E+02 -.753E+03 0.673E+01 0.187E+02 0.753E+03 0.180E-01 0.195E-01 0.426E+00 -.364E-02 0.406E-02 -.180E+00
-.318E+01 -.184E+01 -.765E+03 0.312E+01 0.185E+01 0.765E+03 0.508E-01 -.284E-01 0.489E+00 0.116E-02 -.439E-02 -.183E+00
0.493E+01 -.229E+02 -.773E+03 -.491E+01 0.225E+02 0.773E+03 -.426E-01 0.384E+00 -.382E-01 0.542E-02 0.454E-02 -.178E+00
-.450E+01 0.809E+01 -.756E+03 0.455E+01 -.806E+01 0.756E+03 -.393E-01 -.507E-01 0.517E+00 0.334E-02 -.703E-03 -.182E+00
0.261E+02 0.629E+02 -.243E+04 -.257E+02 -.633E+02 0.243E+04 -.334E+00 0.332E+00 0.118E+01 0.138E-02 0.182E-02 -.551E-01
0.358E+02 0.628E+02 -.260E+04 -.358E+02 -.629E+02 0.260E+04 -.282E-01 0.424E-01 0.107E+01 -.625E-03 -.143E-02 -.558E-01
0.784E+02 0.522E+02 -.254E+04 -.788E+02 -.529E+02 0.253E+04 0.281E+00 0.626E+00 0.136E+01 0.231E-02 -.111E-02 -.563E-01
-.535E+01 0.830E+02 -.256E+04 0.534E+01 -.830E+02 0.256E+04 0.156E-01 -.292E-01 0.766E+00 0.118E-02 -.189E-03 -.549E-01
0.355E+02 -.806E+02 -.242E+04 -.352E+02 0.810E+02 0.242E+04 -.323E+00 -.396E+00 0.193E+01 0.419E-02 0.361E-02 -.509E-01
0.189E+02 -.255E+02 -.260E+04 -.191E+02 0.259E+02 0.260E+04 0.111E+00 -.321E+00 0.101E+01 0.424E-02 0.991E-03 -.551E-01
0.533E+02 -.183E+02 -.258E+04 -.539E+02 0.183E+02 0.258E+04 0.578E+00 -.830E-01 0.136E+01 0.321E-02 0.249E-02 -.532E-01
0.829E+01 0.742E+01 -.263E+04 -.833E+01 -.737E+01 0.263E+04 0.349E-01 -.429E-01 0.101E+01 -.218E-03 0.268E-02 -.530E-01
0.867E+01 0.118E+02 -.263E+04 -.865E+01 -.118E+02 0.263E+04 -.359E-01 -.306E-02 0.999E+00 -.766E-03 -.493E-02 -.567E-01
-.205E+02 0.130E+02 -.261E+04 0.204E+02 -.131E+02 0.261E+04 0.672E-01 0.246E-01 0.999E+00 -.737E-03 -.355E-02 -.534E-01
-.386E+02 0.243E+02 -.261E+04 0.386E+02 -.243E+02 0.261E+04 -.606E-02 -.121E-01 0.956E+00 0.165E-03 -.401E-02 -.557E-01
-.898E+02 0.249E+02 -.250E+04 0.896E+02 -.250E+02 0.250E+04 0.121E+00 0.135E+00 0.107E+00 -.302E-02 -.101E-02 -.531E-01
-.198E+02 -.393E+02 -.262E+04 0.197E+02 0.393E+02 0.261E+04 0.345E-01 0.445E-01 0.103E+01 -.430E-02 0.750E-03 -.562E-01
-.431E+02 -.881E+02 -.247E+04 0.435E+02 0.879E+02 0.247E+04 -.414E+00 0.263E+00 0.498E-01 -.352E-02 0.290E-02 -.552E-01
-.760E+01 -.676E+02 -.259E+04 0.779E+01 0.679E+02 0.259E+04 -.189E+00 -.243E+00 0.966E+00 0.235E-03 -.135E-02 -.577E-01
-.549E+02 -.354E+02 -.259E+04 0.549E+02 0.354E+02 0.259E+04 -.200E-02 0.192E-01 0.100E+01 -.402E-02 0.207E-02 -.524E-01
-.188E+02 0.298E+02 -.233E+03 0.188E+02 -.304E+02 0.228E+03 0.221E-01 0.421E+00 0.601E+01 0.237E-04 -.229E-03 0.495E-02
-.145E+02 -.140E+02 -.228E+03 0.143E+02 0.132E+02 0.219E+03 0.255E+00 0.899E+00 0.754E+01 -.110E-04 0.122E-03 0.472E-02
-.356E+01 0.377E+02 -.317E+03 0.741E+01 -.431E+02 0.319E+03 -.383E+01 0.532E+01 -.223E+01 0.265E-03 -.288E-03 0.517E-02
-.150E+02 -.900E+02 -.345E+03 0.182E+02 0.973E+02 0.348E+03 -.315E+01 -.710E+01 -.329E+01 0.238E-03 0.991E-03 0.550E-02
-.144E+03 -.266E+03 -.177E+04 0.159E+03 0.300E+03 0.179E+04 -.147E+02 -.343E+02 -.195E+02 0.999E-03 0.247E-02 0.321E-01
0.174E+03 -.622E+02 -.188E+04 -.212E+03 0.526E+02 0.186E+04 0.376E+02 0.101E+02 0.137E+02 -.745E-03 0.977E-03 0.303E-01
-.204E+03 0.233E+03 -.175E+04 0.229E+03 -.260E+03 0.177E+04 -.248E+02 0.262E+02 -.215E+02 0.171E-02 -.223E-02 0.328E-01
0.256E+03 0.138E+03 -.174E+04 -.296E+03 -.152E+03 0.173E+04 0.406E+02 0.145E+02 0.108E+02 -.122E-02 -.124E-02 0.325E-01
-.515E+02 -.113E+02 -.191E+04 0.481E+02 0.122E+02 0.192E+04 0.307E+01 -.735E+00 -.183E+02 0.650E-03 0.480E-04 0.331E-01
-----------------------------------------------------------------------------------------------
-.350E+02 -.154E+02 0.359E+02 0.597E-12 0.391E-12 0.796E-11 0.350E+02 0.154E+02 -.284E+02 0.159E-02 0.219E-03 -.750E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95946 6.34557 0.05370 -0.001865 0.000929 -0.006527
9.57452 8.74740 0.05347 0.001436 0.006390 -0.013839
8.18932 6.34614 0.05920 -0.000554 0.003310 0.019651
6.80289 8.74724 0.05921 -0.002742 -0.001685 0.023864
12.34444 3.94487 0.05372 -0.001049 0.002747 -0.012835
10.96007 1.54675 0.05285 0.000116 0.002347 -0.001851
9.57569 3.94525 0.05467 -0.001939 0.005157 0.004159
2.64391 1.54589 0.05079 0.002437 0.004374 -0.023921
15.11767 8.74732 0.05948 0.006823 0.000666 0.026868
13.73033 6.34622 0.05724 0.001682 0.007568 0.000468
12.34470 8.74655 0.05703 -0.000501 0.005460 0.001991
5.41701 6.34614 0.05660 0.003396 0.001893 0.023709
8.18922 1.54565 0.05438 -0.000066 0.005003 0.001513
6.80345 3.94534 0.05993 0.002525 0.007073 0.022195
5.41599 1.54489 0.05755 0.002950 0.002052 -0.000060
4.02996 3.94427 0.05754 0.006692 0.004084 0.000312
12.34544 7.14484 2.35160 -0.002303 -0.005302 -0.051011
10.95924 4.74321 2.35184 -0.011477 -0.004289 -0.037630
9.57231 7.14785 2.35092 -0.004970 -0.002280 -0.044609
13.73479 4.74513 2.34966 -0.021270 -0.007364 -0.077349
10.95899 9.54481 2.35371 -0.001513 -0.007329 -0.042780
4.03292 2.34460 2.35241 -0.011654 -0.011451 -0.065369
8.18902 9.54568 2.34740 -0.001168 -0.010980 -0.041362
12.34658 2.34244 2.34899 -0.016424 -0.016350 -0.057951
8.18215 4.74739 2.35931 0.011226 0.004247 -0.030902
6.79721 7.14035 2.36370 0.001621 0.009142 -0.002395
5.41563 4.74594 2.36141 0.007907 -0.004115 -0.054634
15.12093 7.14098 2.35992 0.001324 0.012201 -0.025474
9.57301 2.34415 2.35219 0.008865 -0.014856 -0.045705
13.72994 9.54303 2.35214 0.001225 -0.001710 -0.037207
6.79899 2.34483 2.35447 0.012666 -0.011847 -0.049015
16.50350 9.53650 2.35888 0.000777 -0.017743 -0.014029
5.41963 3.13835 4.61207 0.008888 -0.024006 -0.033056
4.02763 5.53688 4.60915 -0.010646 -0.011558 0.010400
2.63915 3.13725 4.59709 -0.049077 -0.022588 -0.046415
12.34062 5.53301 4.59857 -0.019864 -0.007766 -0.019799
6.80454 0.74016 4.60475 0.007606 0.001037 0.012940
10.95652 7.93513 4.60419 0.002279 -0.005021 0.003391
4.02718 0.73776 4.60225 -0.004424 -0.001489 0.004810
13.72912 7.94140 4.60455 -0.003837 0.007149 0.008160
9.57114 5.53273 4.60742 -0.018889 0.010188 0.024407
8.19022 3.14160 4.60843 0.013918 -0.004001 -0.001700
6.79465 5.54219 4.63167 0.004503 -0.019585 0.045255
10.95518 3.13726 4.61033 -0.005440 -0.011557 0.007675
8.18708 7.93912 4.60613 0.003934 -0.011764 0.033939
1.25334 0.73740 4.60044 -0.011670 -0.020647 0.009216
5.41611 7.91938 4.64087 -0.009818 -0.012840 0.081721
9.57446 0.74018 4.60066 0.013817 -0.019381 0.010981
6.81218 3.90721 6.90756 -0.000809 -0.042365 0.018387
5.41390 1.52168 6.90010 0.001368 -0.027182 0.031822
4.01118 3.89796 6.87412 -0.039734 -0.046656 -0.044813
8.18430 1.52758 6.91052 0.005430 -0.005241 0.043214
5.39648 6.30937 6.94271 0.019419 -0.044824 -0.037440
15.10405 8.74654 6.89489 -0.005757 -0.006344 0.053667
13.69983 6.33345 6.87780 -0.023959 -0.014701 -0.008656
12.33691 8.73338 6.89949 -0.004607 0.008716 0.022265
2.64005 1.52502 6.89908 -0.016884 -0.023004 0.025045
12.33606 3.92545 6.90097 -0.016231 -0.004439 0.035513
10.95655 1.52981 6.90316 -0.005859 -0.000589 0.033863
9.57271 3.92488 6.92880 -0.023841 -0.013076 0.112193
9.57018 8.72755 6.89954 -0.011882 -0.012159 0.024680
8.20028 6.32604 6.91680 -0.019570 0.032189 -0.097374
6.80848 8.73890 6.90146 -0.002474 -0.016578 0.052656
10.95421 6.32718 6.90284 -0.029031 -0.002022 0.028628
8.79190 3.23203 9.21399 0.107840 -0.128189 1.192663
8.33489 5.60376 9.07695 0.049512 0.102481 -1.114497
5.63553 5.13554 9.42297 0.020126 -0.103746 0.151242
5.42951 6.69485 9.47519 0.022393 0.250686 0.292163
8.38461 5.74508 10.05008 -0.248815 -0.346359 1.208164
5.04745 5.88842 9.08904 0.011913 0.371120 -0.113643
8.82259 3.26576 10.26302 0.045340 -0.044822 -1.561723
6.47210 4.09520 10.28025 0.547468 0.145390 -0.066095
7.83713 4.39870 10.81191 -0.296809 0.158199 0.177875
-----------------------------------------------------------------------------------
total drift: 0.000273 -0.000088 0.004119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6443772466 eV
energy without entropy= -455.6441854014 energy(sigma->0) = -455.64431330
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.791
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.204 7.792
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.204 7.791
8 0.374 0.213 7.203 7.791
9 0.375 0.214 7.201 7.790
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.790
12 0.376 0.212 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.213 7.202 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.790
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.195 7.834
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.200 7.839
21 0.366 0.274 7.197 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.273 7.196 7.834
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.364 0.272 7.200 7.837
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.839
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.201 7.840
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.199 7.837
47 0.367 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.217 7.805
50 0.376 0.216 7.203 7.795
51 0.375 0.214 7.217 7.806
52 0.377 0.218 7.203 7.798
53 0.358 0.244 7.167 7.768
54 0.375 0.214 7.210 7.799
55 0.374 0.213 7.213 7.800
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.203 7.795
59 0.376 0.216 7.202 7.794
60 0.379 0.221 7.208 7.808
61 0.376 0.216 7.201 7.794
62 0.380 0.220 7.219 7.818
63 0.374 0.213 7.209 7.797
64 0.376 0.217 7.202 7.794
65 1.064 0.556 0.288 1.908
66 1.163 0.684 0.351 2.199
67 1.123 0.731 0.338 2.192
68 1.178 0.633 0.356 2.167
69 0.151 0.633 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.151 0.630 0.000 0.782
72 0.152 0.628 0.000 0.781
73 0.518 0.673 0.098 1.288
--------------------------------------------------
tot 29.34 21.46 462.28 513.08
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): 8122.232
User time (sec): 6509.590
System time (sec): 1612.642
Elapsed time (sec): 8136.755
Maximum memory used (kb): 220644.
Average memory used (kb): N/A
Minor page faults: 183934
Major page faults: 0
Voluntary context switches: 4043