iterations/neb0_image05_iter26_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:29:54
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 12 2.77 2 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 9 2.77 2 2.77 12 2.77 3 2.77 6 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 20 2.80
18 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 2.82
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 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.81
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 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 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
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 2.81
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 2.81
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 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 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 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 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 24 2.77 17 2.77 44 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 26 2.78 18 2.78
41 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 2.78
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 31 2.77 39 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 2.81
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
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 29 2.77 18 2.77 22 2.77 44 2.77 20 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 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 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78
23 2.78 12 2.81 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 31 2.77 22 2.77
43 2.78 14 2.81 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 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 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 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 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.81
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 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 44 2.77 35 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 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 52 2.80 56 2.80
38 0.575 0.826 0.159- 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 2.80
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 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 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 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 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 29 2.77 41 2.77 48 2.77 36 2.77 35 2.77 46 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 43 2.77 46 2.77 23 2.78
41 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.77 23 2.77 24 2.77 35 2.77 44 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 63 2.77 54 2.77 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
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 2.74 60 2.76 50 2.76 42 2.79 53 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 35 2.76 58 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.657 0.239- 68 2.58 67 2.75 51 2.78 55 2.79 49 2.79 62 2.80 43 2.80 47 2.80
54 2.81 34 2.81 63 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.77 40 2.79 63 2.79 55 2.79 48 2.79
53 2.81
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 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 0.239- 65 2.52 49 2.76 58 2.76 62 2.76 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 2.77 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 2.27 64 2.75 60 2.76 61 2.77 63 2.79 49 2.79 43 2.79 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 2.77 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 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.625 0.336 0.318- 71 1.02 66 2.43 60 2.52
66 0.460 0.584 0.312- 69 1.00 62 2.27 65 2.43
67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.75
68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58
69 0.456 0.599 0.346- 66 1.00
70 0.149 0.614 0.313- 68 0.97 67 1.01
71 0.623 0.340 0.353- 65 1.02
72 0.374 0.424 0.355-
73 0.477 0.459 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)
0.658095470 0.660926850 0.001735240
0.408109390 0.911114600 0.001719300
0.408222890 0.661003520 0.001979080
0.158124790 0.911066420 0.001983890
0.908026950 0.410900670 0.001731970
0.908047190 0.161160990 0.001708290
0.658293670 0.410952750 0.001785330
0.157995690 0.161076330 0.001601490
0.908107870 0.911084060 0.001999480
0.907971550 0.661028500 0.001881340
0.657992930 0.911015510 0.001874140
0.158179550 0.660995780 0.001882580
0.658194680 0.161044760 0.001771020
0.408245210 0.410970910 0.002012570
0.408101320 0.160944930 0.001893540
0.158152780 0.410833470 0.001893910
0.741506180 0.744134410 0.080901670
0.741515400 0.493996890 0.080923640
0.491170130 0.744489330 0.080887360
0.991753970 0.494203080 0.080792420
0.491471380 0.994091630 0.080993520
0.241715290 0.244176350 0.080916100
0.241592210 0.994192880 0.080744350
0.991695460 0.243912950 0.080799030
0.490785130 0.494511940 0.081220130
0.241262710 0.743676630 0.081420170
0.241396780 0.494306440 0.081270180
0.992081740 0.743759420 0.081248190
0.741473740 0.244118650 0.080927170
0.741500920 0.993894340 0.080937120
0.491206760 0.244206790 0.081016240
0.992091440 0.993073200 0.081226990
0.325523560 0.326783650 0.158719610
0.074911320 0.576619160 0.158640160
0.074560750 0.326681160 0.158195050
0.824933560 0.576265810 0.158290200
0.575279930 0.077143370 0.158549550
0.575091840 0.826439390 0.158516020
0.324857290 0.076862060 0.158449930
0.824798470 0.827177820 0.158542500
0.575170970 0.576262920 0.158668720
0.575308240 0.327193290 0.158659800
0.324292520 0.577234810 0.159534130
0.824740210 0.326787350 0.158764980
0.325112900 0.826869240 0.158630810
0.074695320 0.076766260 0.158388970
0.076263520 0.824612280 0.159984240
0.825163420 0.077043270 0.158411590
0.411082790 0.406737820 0.237689790
0.409167980 0.158515290 0.237528070
0.158892370 0.405631450 0.236421170
0.658661060 0.159172480 0.237906050
0.158473760 0.656551240 0.238941190
0.906931390 0.910952080 0.237382340
0.905833450 0.659597030 0.236656630
0.657966550 0.909684550 0.237479020
0.158752950 0.158822340 0.237482780
0.908241110 0.408855500 0.237564870
0.908549840 0.159398060 0.237618180
0.658983580 0.408837650 0.238571790
0.408731750 0.908967130 0.237478530
0.410143110 0.658766430 0.238099030
0.159077210 0.910105010 0.237603130
0.658503370 0.658975700 0.237600650
0.625275020 0.335769410 0.317555770
0.459520490 0.584250080 0.312170200
0.239628450 0.534379080 0.324380500
0.139316510 0.698049050 0.326628800
0.456129370 0.598620330 0.346079960
0.149208630 0.614380310 0.312546840
0.623236640 0.340117950 0.352763020
0.373961130 0.424305030 0.354720920
0.477110650 0.459271560 0.372288450
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)
0.65809547 0.66092685 0.00173524
0.40810939 0.91111460 0.00171930
0.40822289 0.66100352 0.00197908
0.15812479 0.91106642 0.00198389
0.90802695 0.41090067 0.00173197
0.90804719 0.16116099 0.00170829
0.65829367 0.41095275 0.00178533
0.15799569 0.16107633 0.00160149
0.90810787 0.91108406 0.00199948
0.90797155 0.66102850 0.00188134
0.65799293 0.91101551 0.00187414
0.15817955 0.66099578 0.00188258
0.65819468 0.16104476 0.00177102
0.40824521 0.41097091 0.00201257
0.40810132 0.16094493 0.00189354
0.15815278 0.41083347 0.00189391
0.74150618 0.74413441 0.08090167
0.74151540 0.49399689 0.08092364
0.49117013 0.74448933 0.08088736
0.99175397 0.49420308 0.08079242
0.49147138 0.99409163 0.08099352
0.24171529 0.24417635 0.08091610
0.24159221 0.99419288 0.08074435
0.99169546 0.24391295 0.08079903
0.49078513 0.49451194 0.08122013
0.24126271 0.74367663 0.08142017
0.24139678 0.49430644 0.08127018
0.99208174 0.74375942 0.08124819
0.74147374 0.24411865 0.08092717
0.74150092 0.99389434 0.08093712
0.49120676 0.24420679 0.08101624
0.99209144 0.99307320 0.08122699
0.32552356 0.32678365 0.15871961
0.07491132 0.57661916 0.15864016
0.07456075 0.32668116 0.15819505
0.82493356 0.57626581 0.15829020
0.57527993 0.07714337 0.15854955
0.57509184 0.82643939 0.15851602
0.32485729 0.07686206 0.15844993
0.82479847 0.82717782 0.15854250
0.57517097 0.57626292 0.15866872
0.57530824 0.32719329 0.15865980
0.32429252 0.57723481 0.15953413
0.82474021 0.32678735 0.15876498
0.32511290 0.82686924 0.15863081
0.07469532 0.07676626 0.15838897
0.07626352 0.82461228 0.15998424
0.82516342 0.07704327 0.15841159
0.41108279 0.40673782 0.23768979
0.40916798 0.15851529 0.23752807
0.15889237 0.40563145 0.23642117
0.65866106 0.15917248 0.23790605
0.15847376 0.65655124 0.23894119
0.90693139 0.91095208 0.23738234
0.90583345 0.65959703 0.23665663
0.65796655 0.90968455 0.23747902
0.15875295 0.15882234 0.23748278
0.90824111 0.40885550 0.23756487
0.90854984 0.15939806 0.23761818
0.65898358 0.40883765 0.23857179
0.40873175 0.90896713 0.23747853
0.41014311 0.65876643 0.23809903
0.15907721 0.91010501 0.23760313
0.65850337 0.65897570 0.23760065
0.62527502 0.33576941 0.31755577
0.45952049 0.58425008 0.31217020
0.23962845 0.53437908 0.32438050
0.13931651 0.69804905 0.32662880
0.45612937 0.59862033 0.34607996
0.14920863 0.61438031 0.31254684
0.62323664 0.34011795 0.35276302
0.37396113 0.42430503 0.35472092
0.47711065 0.45927156 0.37228845
position of ions in cartesian coordinates (Angst):
10.96005163 6.34591291 0.05041291
9.57538431 8.74809959 0.04994981
8.19016475 6.34664906 0.05749705
6.80356337 8.74763698 0.05763679
12.34500926 3.94527755 0.05031791
10.96081457 1.54739304 0.04962995
9.57653047 3.94577760 0.05186814
2.64460052 1.54658017 0.04652715
15.11864734 8.74780636 0.05808972
13.73096582 6.34688891 0.05465747
12.34526842 8.74714817 0.05444829
5.41791674 6.34657474 0.05469349
8.19008087 1.54627705 0.05145240
6.80436928 3.94595197 0.05847002
5.41676781 1.54531853 0.05501191
4.03085803 3.94463233 0.05502266
12.34607453 7.14483329 2.35038875
10.95955226 4.74312890 2.35102703
9.57259167 7.14824107 2.34997301
13.73506485 4.74510864 2.34721477
10.95958912 9.54480652 2.35305722
4.03345191 2.34446800 2.35080798
8.18976544 9.54577868 2.34581823
12.34694568 2.34193896 2.34740681
8.18258639 4.74807417 2.35964078
6.79738834 7.14043790 2.36545243
5.41650392 4.74610105 2.36109486
15.12210155 7.14123281 2.36045599
9.57390319 2.34391399 2.35112959
13.73054755 9.54291224 2.35141866
6.79970722 2.34476027 2.35371729
16.50426723 9.53502803 2.35984008
5.42055500 3.13762496 4.61118770
4.02699288 5.53642959 4.60887949
2.63758769 3.13664090 4.59594797
12.34045445 5.53303689 4.59871231
6.80571042 0.74069484 4.60624705
10.95730908 7.93508751 4.60527292
4.02774064 0.73799383 4.60335285
13.72987456 7.94217758 4.60604223
9.57134598 5.53300914 4.60970923
8.19216318 3.14155814 4.60945008
6.79526972 5.54234078 4.63485148
10.95533977 3.13766049 4.61250581
8.18820083 7.93921473 4.60860785
1.25368924 0.73707401 4.60158181
5.41672171 7.91754445 4.64792826
9.57558838 0.73973373 4.60223898
6.81236332 3.90530780 6.90546201
5.41512517 1.52199026 6.90076365
4.01022066 3.89468495 6.86860554
8.18487269 1.52830029 6.91174488
5.39654054 6.30390033 6.94181820
15.10487220 8.74653914 6.89652984
13.69932564 6.33314460 6.87544622
12.33759784 8.73436891 6.89933863
2.64050130 1.52493841 6.89944787
12.33604633 3.92564078 6.90183278
10.95661469 1.53046620 6.90338157
9.57245448 3.92546939 6.93108624
9.57037996 8.72748058 6.89932440
8.19905284 6.32516956 6.91735142
6.80879323 8.73840597 6.90294433
10.95375787 6.32717887 6.90287228
8.79368107 3.22390206 9.22576147
8.33341727 5.60969815 9.06929766
5.61903925 5.13085995 9.42403634
5.41418704 6.70234305 9.48935488
8.37548101 5.74767462 10.05445802
5.06004660 5.89899463 9.08023996
8.79518767 3.26565472 10.24861704
6.49818218 4.07398000 10.30549876
7.83562558 4.40971239 10.81587791
--------------------------------------------------------------------------------------------------------
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 4534 (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) : 0.4235175E+04 (-0.2539602E+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 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.719242
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 = 1353.65750255
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407490.22165184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59669031
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00311852
eigenvalues EBANDS = 2476.20042765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.17508973 eV
energy without entropy = 4235.17820826 energy(sigma->0) = 4235.17612924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4339596E+04 (-0.3936902E+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 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.719242
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 = 1353.65750255
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407490.22165184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59669031
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00426002
eigenvalues EBANDS = -1863.39461271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.42109212 eV
energy without entropy = -104.41683211 energy(sigma->0) = -104.41967212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3222197E+03 (-0.3017825E+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 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.719242
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 = 1353.65750255
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407490.22165184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59669031
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976472
eigenvalues EBANDS = -2185.62838489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.64083957 eV
energy without entropy = -426.65060429 energy(sigma->0) = -426.64409447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8531782E+01 (-0.8426032E+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 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.719242
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 = 1353.65750255
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407490.22165184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59669031
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01355637
eigenvalues EBANDS = -2194.16395847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17262149 eV
energy without entropy = -435.18617786 energy(sigma->0) = -435.17714028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2892197E+00 (-0.2881938E+00)
number of electron 674.0000010 magnetization 69.7897172
augmentation part 188.6911009 magnetization 54.5872698
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.719242
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) = 0.99900E+01 rms(broyden)= 0.99896E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750255
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407490.22165184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59669031
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01393027
eigenvalues EBANDS = -2194.45355208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46184120 eV
energy without entropy = -435.47577148 energy(sigma->0) = -435.46648463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5626384E+02 (-0.1137841E+02)
number of electron 674.0000010 magnetization 66.4038879
augmentation part 198.5088015 magnetization 48.1190237
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.011108 electrons x Angstroem
Tr[quadrupol] -14242.617262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.087773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67803E+01 rms(broyden)= 0.67801E+01
rms(prec ) = 0.69600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56460624
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406761.42332550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.81392209
PAW double counting = 52118.38124241 -50409.68451107
entropy T*S EENTRO = -0.00067253
eigenvalues EBANDS = -2783.94257881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.19800127 eV
energy without entropy = -379.19732874 energy(sigma->0) = -379.19777709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9874
total energy-change (2. order) :-0.1148096E+03 (-0.1546912E+02)
number of electron 674.0000011 magnetization 63.2825285
augmentation part 194.6416073 magnetization 52.3041873
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.624136 electrons x Angstroem
Tr[quadrupol] -14268.922340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011396 eV
added-field ion interaction 14.242705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89047E+01 rms(broyden)= 0.89045E+01
rms(prec ) = 0.99132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
1.4309 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88369194
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407603.16652443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36946769
PAW double counting = 57393.54934059 -55731.52821792
entropy T*S EENTRO = -0.00497247
eigenvalues EBANDS = -2011.20371699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.00761571 eV
energy without entropy = -494.00264324 energy(sigma->0) = -494.00595822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9858
total energy-change (2. order) : 0.1064991E+03 (-0.5865789E+01)
number of electron 674.0000011 magnetization 61.6351312
augmentation part 201.3561149 magnetization 46.4201782
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.906504 electrons x Angstroem
Tr[quadrupol] -14252.492356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024040 eV
added-field ion interaction -7.162962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36511E+01 rms(broyden)= 0.36509E+01
rms(prec ) = 0.45812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
1.8612 0.6190 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46538090
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406965.72534513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.23526985
PAW double counting = 60637.40225969 -59010.32768400
entropy T*S EENTRO = 0.00000692
eigenvalues EBANDS = -2490.65175773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.50855362 eV
energy without entropy = -387.50856054 energy(sigma->0) = -387.50855593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.1539157E+03 (-0.5103362E+01)
number of electron 674.0000010 magnetization 59.2029932
augmentation part 196.7791869 magnetization 46.9611330
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.315408 electrons x Angstroem
Tr[quadrupol] -14256.889868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.321571 eV
added-field ion interaction 26.197499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94675E+01 rms(broyden)= 0.94672E+01
rms(prec ) = 0.13141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
2.2070 0.7520 0.3111 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.52831060
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407021.59022684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.50562558
PAW double counting = 61375.65182081 -59752.51869534
entropy T*S EENTRO = 0.00463162
eigenvalues EBANDS = -2618.09900604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.42422374 eV
energy without entropy = -541.42885536 energy(sigma->0) = -541.42576761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) : 0.1574823E+03 (-0.3360839E+01)
number of electron 674.0000011 magnetization 58.0681843
augmentation part 201.3312004 magnetization 42.9913403
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.718949 electrons x Angstroem
Tr[quadrupol] -14256.529833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015122 eV
added-field ion interaction -9.971096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36982E+01 rms(broyden)= 0.36977E+01
rms(prec ) = 0.40422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.2053 0.7433 0.4470 0.2427 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66616551
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407082.49981906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94775327
PAW double counting = 62491.37549452 -60878.83324644
entropy T*S EENTRO = 0.00734492
eigenvalues EBANDS = -2356.69894237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94193377 eV
energy without entropy = -383.94927869 energy(sigma->0) = -383.94438208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1147416E+02 (-0.8723412E+00)
number of electron 674.0000011 magnetization 57.2567718
augmentation part 201.3147937 magnetization 40.4283004
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.252724 electrons x Angstroem
Tr[quadrupol] -14255.926997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction -4.259058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16722E+01 rms(broyden)= 0.16721E+01
rms(prec ) = 0.18916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.0290 0.7311 0.7311 0.3799 0.2576 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39145669
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407063.82177519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31531285
PAW double counting = 62527.37708001 -60913.05001030
entropy T*S EENTRO = 0.00601913
eigenvalues EBANDS = -2370.77917143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.46777236 eV
energy without entropy = -372.47379149 energy(sigma->0) = -372.46977874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) :-0.6935729E+01 (-0.4158138E+00)
number of electron 674.0000011 magnetization 56.4100342
augmentation part 201.0520907 magnetization 41.1944225
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.224429 electrons x Angstroem
Tr[quadrupol] -14254.711662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction -1.773382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17281E+01 rms(broyden)= 0.17280E+01
rms(prec ) = 0.18598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
1.9639 0.8163 0.8163 0.4758 0.2522 0.2522 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87752776
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407052.30098063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26432727
PAW double counting = 62090.56183097 -60470.07189620
entropy T*S EENTRO = -0.00512493
eigenvalues EBANDS = -2393.82250145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.40350133 eV
energy without entropy = -379.39837639 energy(sigma->0) = -379.40179301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.1170249E+01 (-0.1336846E+00)
number of electron 674.0000011 magnetization 53.9641301
augmentation part 200.8283145 magnetization 37.9069767
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.246278 electrons x Angstroem
Tr[quadrupol] -14254.912797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001774 eV
added-field ion interaction -3.415624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11287E+01 rms(broyden)= 0.11286E+01
rms(prec ) = 0.11758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
1.9902 0.8892 0.8892 0.7431 0.3208 0.2990 0.1156 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23498476
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407064.33570623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71773923
PAW double counting = 62011.18446259 -60389.14775007
entropy T*S EENTRO = -0.00714846
eigenvalues EBANDS = -2381.31364835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.57375065 eV
energy without entropy = -380.56660218 energy(sigma->0) = -380.57136783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2814445E+01 (-0.7646428E-01)
number of electron 674.0000011 magnetization 50.9810474
augmentation part 200.6495521 magnetization 34.8966479
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.263326 electrons x Angstroem
Tr[quadrupol] -14255.484443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002029 eV
added-field ion interaction -13.865746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95029E+00 rms(broyden)= 0.95028E+00
rms(prec ) = 0.99783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
2.0607 1.0343 1.0343 0.7869 0.5381 0.3649 0.1156 0.2608 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.78460837
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407107.91785062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54429740
PAW double counting = 62112.56487571 -60490.87600031
entropy T*S EENTRO = -0.01395352
eigenvalues EBANDS = -2327.56748889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38819599 eV
energy without entropy = -383.37424246 energy(sigma->0) = -383.38354481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.3749130E+01 (-0.9758686E-01)
number of electron 674.0000011 magnetization 48.0659858
augmentation part 200.4426329 magnetization 32.3383544
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.213937 electrons x Angstroem
Tr[quadrupol] -14257.259895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction -3.605398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83315E+00 rms(broyden)= 0.83313E+00
rms(prec ) = 0.87885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.0906 1.1939 1.1939 0.7135 0.7135 0.1156 0.3595 0.2813 0.2813 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04564629
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407155.08561737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17227025
PAW double counting = 62164.30796222 -60542.84154139
entropy T*S EENTRO = -0.00289663
eigenvalues EBANDS = -2291.82646506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.13732580 eV
energy without entropy = -387.13442917 energy(sigma->0) = -387.13636026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.3708391E+01 (-0.1065705E+00)
number of electron 674.0000011 magnetization 44.6803744
augmentation part 200.2605701 magnetization 29.6601117
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.158812 electrons x Angstroem
Tr[quadrupol] -14258.484717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction 0.166614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70970E+00 rms(broyden)= 0.70968E+00
rms(prec ) = 0.73915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
2.0079 2.0079 1.0129 0.6606 0.6606 0.6627 0.1156 0.3535 0.1995 0.2680
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81825931
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407189.45034599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.07298770
PAW double counting = 62118.79398718 -60496.97079358
entropy T*S EENTRO = -0.00817053
eigenvalues EBANDS = -2263.19495645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84571648 eV
energy without entropy = -390.83754595 energy(sigma->0) = -390.84299297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.4998349E+01 (-0.1475471E+00)
number of electron 674.0000011 magnetization 40.4226326
augmentation part 200.1500081 magnetization 26.4968382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.148893 electrons x Angstroem
Tr[quadrupol] -14258.860564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction -5.618932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67906E+00 rms(broyden)= 0.67905E+00
rms(prec ) = 0.71060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
2.3990 2.3990 0.8981 0.8981 0.7497 0.7497 0.1156 0.3453 0.3453 0.2678
0.2006 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03280256
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407210.41985962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.94473033
PAW double counting = 61994.10655147 -60371.47773471
entropy T*S EENTRO = -0.00947625
eigenvalues EBANDS = -2239.11439499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.84406533 eV
energy without entropy = -395.83458908 energy(sigma->0) = -395.84090658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.5265498E+01 (-0.2122752E+00)
number of electron 674.0000011 magnetization 35.9985320
augmentation part 200.1098433 magnetization 23.6005404
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.112304 electrons x Angstroem
Tr[quadrupol] -14259.410131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -6.248567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67237E+00 rms(broyden)= 0.67236E+00
rms(prec ) = 0.71734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
2.7270 2.7270 1.0288 1.0288 0.7297 0.7297 0.4027 0.4027 0.1156 0.2819
0.2544 0.1983 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40344714
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407218.87823703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62295341
PAW double counting = 61832.17100286 -60208.58178475
entropy T*S EENTRO = -0.01114178
eigenvalues EBANDS = -2232.92911909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10956337 eV
energy without entropy = -401.09842159 energy(sigma->0) = -401.10584945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.4317891E+01 (-0.1953280E+00)
number of electron 674.0000011 magnetization 31.0707088
augmentation part 200.1239040 magnetization 20.3965142
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.062491 electrons x Angstroem
Tr[quadrupol] -14259.895729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -3.663406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60451E+00 rms(broyden)= 0.60450E+00
rms(prec ) = 0.65562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
3.9818 2.2951 1.2023 1.2023 0.7165 0.7165 0.6145 0.3912 0.1156 0.3411
0.2638 0.2638 0.2025 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98886281
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407217.65457730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.67942881
PAW double counting = 61724.68828253 -60100.58436243
entropy T*S EENTRO = -0.01590089
eigenvalues EBANDS = -2238.62250340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.42745399 eV
energy without entropy = -405.41155310 energy(sigma->0) = -405.42215369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12017
total energy-change (2. order) :-0.4085942E+01 (-0.1792417E+00)
number of electron 674.0000011 magnetization 27.0186374
augmentation part 200.0674784 magnetization 17.9859740
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.064679 electrons x Angstroem
Tr[quadrupol] -14260.088322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -3.791719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52076E+00 rms(broyden)= 0.52075E+00
rms(prec ) = 0.55094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
5.4004 2.1316 1.3554 1.3554 0.7711 0.7711 0.6893 0.5037 0.1156 0.3563
0.3563 0.2679 0.2547 0.1992 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86054136
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407209.65589141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50115060
PAW double counting = 61734.42943345 -60110.73236729
entropy T*S EENTRO = -0.00760215
eigenvalues EBANDS = -2247.00197646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51339601 eV
energy without entropy = -409.50579386 energy(sigma->0) = -409.51086196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.2532456E+01 (-0.9367611E-01)
number of electron 674.0000011 magnetization 22.8275309
augmentation part 200.0481287 magnetization 15.3791619
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.063158 electrons x Angstroem
Tr[quadrupol] -14260.009446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -3.325672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51463E+00 rms(broyden)= 0.51462E+00
rms(prec ) = 0.53949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
6.9945 1.9762 1.5530 1.5530 0.8316 0.8316 0.7079 0.5735 0.3700 0.3559
0.1156 0.2746 0.2524 0.2189 0.2005 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32659454
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407194.96248078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30946196
PAW double counting = 61756.50121178 -60133.46162301
entropy T*S EENTRO = -0.02401833
eigenvalues EBANDS = -2261.82831366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04585162 eV
energy without entropy = -412.02183329 energy(sigma->0) = -412.03784551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.1488756E+01 (-0.6614918E-01)
number of electron 674.0000011 magnetization 21.4493747
augmentation part 200.0617756 magnetization 16.0958050
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.059198 electrons x Angstroem
Tr[quadrupol] -14259.774595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.940507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51251E+00 rms(broyden)= 0.51250E+00
rms(prec ) = 0.52912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
7.0226 1.9741 1.5584 1.5584 0.8333 0.8333 0.7050 0.5748 0.3701 0.3556
0.1156 0.2751 0.2519 0.2194 0.2005 0.2005 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71177354
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407173.57805997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82932967
PAW double counting = 61774.42983486 -60152.18299514
entropy T*S EENTRO = -0.03059481
eigenvalues EBANDS = -2282.80721116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53460713 eV
energy without entropy = -413.50401232 energy(sigma->0) = -413.52440886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.7477883E+00 (-0.8094770E-02)
number of electron 674.0000011 magnetization 22.3882106
augmentation part 200.0741102 magnetization 17.7761575
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.049951 electrons x Angstroem
Tr[quadrupol] -14259.686319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.332160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51226E+00 rms(broyden)= 0.51226E+00
rms(prec ) = 0.53202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
6.9506 1.9077 1.5530 1.5530 0.6661 0.8237 0.8237 0.7332 0.5819 0.1156
0.3842 0.3512 0.3017 0.2576 0.2576 0.2000 0.2047 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32014990
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407165.78914897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03282837
PAW double counting = 61768.59226050 -60146.51592388
entropy T*S EENTRO = -0.02670103
eigenvalues EBANDS = -2290.98917617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28239541 eV
energy without entropy = -414.25569438 energy(sigma->0) = -414.27349507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.9073862E-01 (-0.2090072E-02)
number of electron 674.0000011 magnetization 24.0695609
augmentation part 200.0823371 magnetization 18.9075718
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.055798 electrons x Angstroem
Tr[quadrupol] -14259.742816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.605133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49085E+00 rms(broyden)= 0.49085E+00
rms(prec ) = 0.50748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
7.0978 1.7382 1.7373 1.6648 1.6648 0.8329 0.8329 0.7154 0.5135 0.5135
0.3703 0.3703 0.1156 0.3021 0.2704 0.2554 0.1995 0.2057 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04715887
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407169.52307990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12645427
PAW double counting = 61787.78560074 -60165.79212024
entropy T*S EENTRO = -0.03017867
eigenvalues EBANDS = -2286.89880773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19165679 eV
energy without entropy = -414.16147812 energy(sigma->0) = -414.18159723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) : 0.2045846E+00 (-0.3875540E-02)
number of electron 674.0000011 magnetization 27.0425240
augmentation part 200.1085894 magnetization 20.8799932
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.060727 electrons x Angstroem
Tr[quadrupol] -14259.742845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -2.835298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47629E+00 rms(broyden)= 0.47628E+00
rms(prec ) = 0.49759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
7.1113 3.0382 1.8125 1.8125 1.5667 0.8417 0.8417 0.6884 0.5904 0.5904
0.4101 0.3862 0.1156 0.3350 0.2779 0.2554 0.2554 0.1996 0.2053 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81697776
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407170.76258506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35768895
PAW double counting = 61820.78026068 -60199.00803214
entropy T*S EENTRO = -0.02983905
eigenvalues EBANDS = -2285.23485923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98707220 eV
energy without entropy = -413.95723315 energy(sigma->0) = -413.97712585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) : 0.2413767E+00 (-0.6431474E-02)
number of electron 674.0000011 magnetization 30.2462668
augmentation part 200.1385523 magnetization 22.4134500
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.067990 electrons x Angstroem
Tr[quadrupol] -14259.631039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -3.174360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45198E+00 rms(broyden)= 0.45197E+00
rms(prec ) = 0.47626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
6.9174 4.4564 1.8843 1.8843 1.5135 0.8559 0.8559 0.6673 0.6290 0.6290
0.5346 0.3856 0.1156 0.3403 0.3057 0.2589 0.2589 0.2396 0.1996 0.2055
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47788835
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407168.57861147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71772697
PAW double counting = 61859.22340114 -60237.65206363
entropy T*S EENTRO = -0.01785585
eigenvalues EBANDS = -2287.00949693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74569553 eV
energy without entropy = -413.72783969 energy(sigma->0) = -413.73974358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) : 0.1970618E+00 (-0.6885010E-02)
number of electron 674.0000011 magnetization 32.5866292
augmentation part 200.1569195 magnetization 23.4883823
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.082315 electrons x Angstroem
Tr[quadrupol] -14259.423310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.843173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51026E+00 rms(broyden)= 0.51025E+00
rms(prec ) = 0.53051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
6.7069 5.1148 1.9066 1.9066 1.4902 0.8620 0.8620 0.6301 0.6301 0.6504
0.5709 0.3854 0.1156 0.3369 0.3119 0.2595 0.2595 0.2470 0.1995 0.2056
0.1749 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80901234
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407163.49338919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12447272
PAW double counting = 61891.10084796 -60269.66123531
entropy T*S EENTRO = -0.00960760
eigenvalues EBANDS = -2291.51205055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54863373 eV
energy without entropy = -413.53902613 energy(sigma->0) = -413.54543120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.2184239E+00 (-0.3059347E-02)
number of electron 674.0000011 magnetization 26.2852047
augmentation part 200.1670080 magnetization 16.5902429
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.093119 electrons x Angstroem
Tr[quadrupol] -14259.320108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -4.347639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58592E+00 rms(broyden)= 0.58592E+00
rms(prec ) = 0.60169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
8.2013 1.7205 1.7205 1.8088 1.8088 1.6647 0.8539 0.8539 0.7191 0.7191
0.6965 0.5488 0.1156 0.3980 0.3367 0.3367 0.2661 0.2661 0.2545 0.1740
0.2055 0.1995 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30449080
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407161.68020009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49875711
PAW double counting = 61914.94532803 -60293.60959588
entropy T*S EENTRO = -0.00789772
eigenvalues EBANDS = -2292.87440796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33020984 eV
energy without entropy = -413.32231212 energy(sigma->0) = -413.32757727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.9715821E+00 (-0.1792716E-01)
number of electron 674.0000011 magnetization 17.9413477
augmentation part 200.1364137 magnetization 10.2402590
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.074773 electrons x Angstroem
Tr[quadrupol] -14259.187057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -3.491054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47552E+00 rms(broyden)= 0.47551E+00
rms(prec ) = 0.48680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
11.5068 2.2722 2.2722 1.9516 1.7175 1.7175 0.9245 0.9245 0.8088 0.8088
0.5865 0.5865 0.5138 0.3650 0.3650 0.1156 0.3005 0.2701 0.2558 0.2558
0.2053 0.1996 0.1741 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16116592
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407152.17299234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20457912
PAW double counting = 61839.49153421 -60217.81031955
entropy T*S EENTRO = -0.01813607
eigenvalues EBANDS = -2303.25093916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30179199 eV
energy without entropy = -414.28365592 energy(sigma->0) = -414.29574663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14261
total energy-change (2. order) :-0.8235151E+00 (-0.3287556E-01)
number of electron 674.0000011 magnetization 8.6545210
augmentation part 200.0988047 magnetization 4.8824825
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.051279 electrons x Angstroem
Tr[quadrupol] -14258.477837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.088169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58057E+00 rms(broyden)= 0.58054E+00
rms(prec ) = 0.58563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
15.3060 2.3953 2.3953 1.9796 1.7315 1.7315 1.0207 1.0207 0.7995 0.7995
0.5608 0.5608 0.5451 0.3807 0.3807 0.1156 0.3115 0.3115 0.2610 0.2610
0.2544 0.2054 0.1996 0.1741 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56413755
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407118.44412364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05689732
PAW double counting = 61741.64549818 -60119.66360165
entropy T*S EENTRO = -0.01986538
eigenvalues EBANDS = -2338.35756538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12530712 eV
energy without entropy = -415.10544175 energy(sigma->0) = -415.11868533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13963
total energy-change (2. order) :-0.7934434E+00 (-0.2735771E-01)
number of electron 674.0000011 magnetization 6.4962231
augmentation part 200.1213319 magnetization 5.0580721
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.027246 electrons x Angstroem
Tr[quadrupol] -14257.727045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.865627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34816E+00 rms(broyden)= 0.34814E+00
rms(prec ) = 0.35444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
16.3644 2.3789 2.3789 1.9507 1.7123 1.7123 1.0374 1.0374 0.7914 0.7914
0.5786 0.5786 0.5061 0.3817 0.3817 0.1156 0.3005 0.3005 0.2550 0.2567
0.2567 0.1742 0.2168 0.2045 0.1995 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78673423
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407084.12735157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98522225
PAW double counting = 61680.36446593 -60058.52547163
entropy T*S EENTRO = 0.01572923
eigenvalues EBANDS = -2373.51139481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91875049 eV
energy without entropy = -415.93447972 energy(sigma->0) = -415.92399357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.3192871E+00 (-0.2056237E-02)
number of electron 674.0000011 magnetization 7.1193232
augmentation part 200.1389005 magnetization 5.9920416
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.017792 electrons x Angstroem
Tr[quadrupol] -14257.510390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.512194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26601E+00 rms(broyden)= 0.26601E+00
rms(prec ) = 0.27426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
16.0981 2.4074 2.4074 1.9007 1.7361 1.7361 1.0140 1.0140 0.7869 0.7869
0.5868 0.5868 0.5432 0.4631 0.4631 0.3736 0.3736 0.1156 0.3091 0.3091
0.2607 0.2607 0.2548 0.2054 0.1996 0.1741 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14018021
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407074.75479649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59549675
PAW double counting = 61678.19425721 -60056.49485060
entropy T*S EENTRO = 0.01092226
eigenvalues EBANDS = -2383.02256282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23803759 eV
energy without entropy = -416.24895985 energy(sigma->0) = -416.24167835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4134053E-01 (-0.7193776E-03)
number of electron 674.0000011 magnetization 7.3243245
augmentation part 200.1478435 magnetization 6.1306779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.018264 electrons x Angstroem
Tr[quadrupol] -14257.398687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.471268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26015E+00 rms(broyden)= 0.26015E+00
rms(prec ) = 0.26842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
16.8038 2.5429 2.5429 2.0145 2.0145 1.5893 0.9473 0.9473 0.9112 0.9112
0.8135 0.8135 0.5935 0.5537 0.5537 0.3804 0.3804 0.1156 0.3249 0.3194
0.2656 0.2623 0.2623 0.2493 0.2054 0.1996 0.1741 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18110554
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407071.19811872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54770215
PAW double counting = 61695.84022027 -60074.23580747
entropy T*S EENTRO = 0.01179805
eigenvalues EBANDS = -2386.51959383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27937812 eV
energy without entropy = -416.29117617 energy(sigma->0) = -416.28331081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12288
total energy-change (2. order) :-0.2357962E+00 (-0.3367291E-02)
number of electron 674.0000011 magnetization 5.5399211
augmentation part 200.1730108 magnetization 4.3407524
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.027087 electrons x Angstroem
Tr[quadrupol] -14256.747513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.537306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25748E+00 rms(broyden)= 0.25748E+00
rms(prec ) = 0.26958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
18.4506 2.4828 2.4828 2.2143 2.2143 1.4527 1.1312 1.1312 0.8946 0.8946
0.8050 0.8050 0.5941 0.5230 0.5230 0.4376 0.1156 0.3872 0.3364 0.3364
0.2920 0.2627 0.2627 0.2526 0.1741 0.2054 0.1916 0.1997 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11505566
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407048.02248569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18890288
PAW double counting = 61743.57119911 -60122.33427616
entropy T*S EENTRO = 0.01145532
eigenvalues EBANDS = -2409.13834127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51517428 eV
energy without entropy = -416.52662960 energy(sigma->0) = -416.51899272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12157
total energy-change (2. order) :-0.2604650E+00 (-0.3214897E-02)
number of electron 674.0000011 magnetization 2.0637100
augmentation part 200.2034534 magnetization 1.1770825
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.033764 electrons x Angstroem
Tr[quadrupol] -14256.013022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.367530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16210E+00 rms(broyden)= 0.16210E+00
rms(prec ) = 0.17244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
21.2263 2.4378 2.4378 2.2764 2.2764 1.3244 1.3244 1.3394 0.9297 0.9297
0.7485 0.7485 0.5986 0.5986 0.5929 0.5929 0.1156 0.3891 0.3550 0.3550
0.3110 0.2796 0.2607 0.2607 0.2523 0.2054 0.1996 0.1917 0.1741 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28481998
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -407020.82090890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73743311
PAW double counting = 61768.65106964 -60147.74523009
entropy T*S EENTRO = 0.00674546
eigenvalues EBANDS = -2435.98288432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77563924 eV
energy without entropy = -416.78238470 energy(sigma->0) = -416.77788773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12723
total energy-change (2. order) :-0.2903945E+00 (-0.4597461E-02)
number of electron 674.0000011 magnetization 0.2779594
augmentation part 200.2492833 magnetization 0.1215025
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005232 electrons x Angstroem
Tr[quadrupol] -14255.116672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.244276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15454E+00 rms(broyden)= 0.15453E+00
rms(prec ) = 0.18961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
22.2700 2.5097 2.5097 2.2175 2.2175 1.4087 1.4087 1.3225 0.9194 0.9194
0.7688 0.7688 0.6623 0.6623 0.5300 0.5300 0.4438 0.1156 0.3699 0.3699
0.3265 0.3016 0.2632 0.2632 0.2505 0.2505 0.2054 0.1996 0.1916 0.1741
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89665838
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406987.59661770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24294563
PAW double counting = 61768.66628014 -60147.97516690
entropy T*S EENTRO = 0.00021336
eigenvalues EBANDS = -2469.39366250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06603372 eV
energy without entropy = -417.06624708 energy(sigma->0) = -417.06610484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) : 0.4227905E-01 (-0.1366031E-02)
number of electron 674.0000011 magnetization 0.2507217
augmentation part 200.2561735 magnetization 0.5092893
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.026266 electrons x Angstroem
Tr[quadrupol] -14254.671242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.618146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14679E+00 rms(broyden)= 0.14679E+00
rms(prec ) = 0.17218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
22.2583 2.5356 2.5356 2.2180 2.2180 1.4178 1.4178 1.3293 0.8985 0.8985
0.7691 0.7691 0.6919 0.6919 0.5435 0.4257 0.4257 0.1156 0.3377 0.3377
0.3467 0.3467 0.3254 0.2791 0.2610 0.2610 0.2511 0.2054 0.1996 0.1917
0.1741 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27050871
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406971.94994692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22753375
PAW double counting = 61752.87524201 -60132.03693226
entropy T*S EENTRO = 0.00034530
eigenvalues EBANDS = -2486.50382114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02375467 eV
energy without entropy = -417.02409996 energy(sigma->0) = -417.02386977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.8795103E-01 (-0.4358966E-03)
number of electron 674.0000011 magnetization 0.3796033
augmentation part 200.2454395 magnetization 0.6593233
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.023096 electrons x Angstroem
Tr[quadrupol] -14254.379539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.629606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10511E+00 rms(broyden)= 0.10511E+00
rms(prec ) = 0.11273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
22.5035 2.6525 2.6525 2.2181 2.2181 1.4500 1.4500 1.2611 0.8202 0.8202
0.8235 0.8235 0.7924 0.7924 0.5593 0.5593 0.5616 0.5616 0.1156 0.3928
0.3553 0.3553 0.3154 0.2897 0.2618 0.2618 0.2493 0.2493 0.2054 0.1996
0.1916 0.1741 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28197350
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406965.79540865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14256285
PAW double counting = 61751.50014621 -60130.50256836
entropy T*S EENTRO = 0.00055743
eigenvalues EBANDS = -2492.83228456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11170570 eV
energy without entropy = -417.11226313 energy(sigma->0) = -417.11189151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.1739948E+00 (-0.7392979E-03)
number of electron 674.0000011 magnetization 0.5117693
augmentation part 200.2324152 magnetization 0.7709021
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.000917 electrons x Angstroem
Tr[quadrupol] -14253.968201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.064678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85568E-01 rms(broyden)= 0.85565E-01
rms(prec ) = 0.90728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
22.8449 2.7859 2.7859 2.2226 2.2226 1.5178 1.5178 1.0679 1.0679 0.9506
0.9506 0.7818 0.7818 0.6474 0.6474 0.6267 0.5775 0.5775 0.1156 0.4056
0.3699 0.3598 0.3223 0.3050 0.2642 0.2642 0.2522 0.2522 0.2054 0.1996
0.1741 0.1916 0.2124 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71706156
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406956.64937577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95814700
PAW double counting = 61756.89948000 -60135.79261499
entropy T*S EENTRO = 0.00066832
eigenvalues EBANDS = -2500.51238253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28570052 eV
energy without entropy = -417.28636884 energy(sigma->0) = -417.28592330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.4938112E-01 (-0.7414260E-03)
number of electron 674.0000011 magnetization 0.4409171
augmentation part 200.2266397 magnetization 0.6716222
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.010264 electrons x Angstroem
Tr[quadrupol] -14253.584653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.724217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77190E-01 rms(broyden)= 0.77189E-01
rms(prec ) = 0.84271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
23.1418 3.1622 2.2234 2.2234 2.4963 1.7328 1.7328 1.1242 1.1242 0.9880
0.9880 0.7845 0.7845 0.7253 0.7253 0.5917 0.5420 0.5420 0.5195 0.1156
0.3872 0.3538 0.3538 0.3136 0.2895 0.2662 0.2576 0.2576 0.2502 0.2054
0.1996 0.1916 0.1741 0.1704 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92816322
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406946.65289592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88050013
PAW double counting = 61763.30513936 -60142.14995854
entropy T*S EENTRO = 0.00004043
eigenvalues EBANDS = -2509.73938620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33508164 eV
energy without entropy = -417.33512207 energy(sigma->0) = -417.33509512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) : 0.1690942E-01 (-0.4529113E-03)
number of electron 674.0000011 magnetization 0.2759793
augmentation part 200.2257177 magnetization 0.4953940
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.015460 electrons x Angstroem
Tr[quadrupol] -14253.287313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.044717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69357E-01 rms(broyden)= 0.69357E-01
rms(prec ) = 0.72634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
23.2449 3.4424 2.2230 2.2230 2.1949 2.1949 1.6537 1.2239 1.2239 0.9664
0.9664 0.7799 0.7799 0.7349 0.7349 0.5487 0.5487 0.5705 0.5705 0.1156
0.4120 0.3692 0.3692 0.3314 0.3073 0.2787 0.2624 0.2624 0.2506 0.2492
0.2054 0.1996 0.1916 0.1741 0.1707 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60765884
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406937.85878291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87483792
PAW double counting = 61758.99584416 -60137.75561043
entropy T*S EENTRO = -0.00016060
eigenvalues EBANDS = -2518.27527507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31817222 eV
energy without entropy = -417.31801162 energy(sigma->0) = -417.31811869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.1356149E-01 (-0.2307556E-03)
number of electron 674.0000011 magnetization 0.1047830
augmentation part 200.2213657 magnetization 0.3231222
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.025821 electrons x Angstroem
Tr[quadrupol] -14253.088610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.667813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61984E-01 rms(broyden)= 0.61984E-01
rms(prec ) = 0.71269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
23.4459 3.7286 2.4428 2.4428 2.2266 2.2266 1.3667 1.3667 1.3725 0.9557
0.9557 0.8230 0.8230 0.7783 0.7783 0.6328 0.6328 0.5491 0.5491 0.5323
0.1156 0.3901 0.3621 0.3487 0.3165 0.3007 0.2734 0.2610 0.2610 0.2521
0.2464 0.2054 0.1996 0.1916 0.1741 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98455108
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406932.93751115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87316802
PAW double counting = 61746.06249664 -60124.66572842
entropy T*S EENTRO = 0.00007654
eigenvalues EBANDS = -2522.74210230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33173371 eV
energy without entropy = -417.33181025 energy(sigma->0) = -417.33175923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) :-0.4785441E-01 (-0.2888391E-03)
number of electron 674.0000011 magnetization 0.0029506
augmentation part 200.2186083 magnetization 0.1953769
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.037946 electrons x Angstroem
Tr[quadrupol] -14252.888966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.337753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58752E-01 rms(broyden)= 0.58751E-01
rms(prec ) = 0.71967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
23.5938 4.7555 2.2248 2.2248 2.3198 2.3198 1.4895 1.4895 1.3956 1.0742
1.0742 0.8051 0.8051 0.7885 0.7885 0.6586 0.6586 0.5918 0.5324 0.5324
0.4383 0.1156 0.3907 0.3532 0.3532 0.3090 0.3007 0.2665 0.2605 0.2605
0.2522 0.2439 0.2054 0.1996 0.1916 0.1741 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31458765
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406927.78750564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83574662
PAW double counting = 61735.94222274 -60114.45696379
entropy T*S EENTRO = 0.00014355
eigenvalues EBANDS = -2527.32113513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37958813 eV
energy without entropy = -417.37973168 energy(sigma->0) = -417.37963598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12486
total energy-change (2. order) :-0.8270577E-01 (-0.9725288E-03)
number of electron 674.0000011 magnetization 0.0286228
augmentation part 200.2243867 magnetization 0.1647751
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053495 electrons x Angstroem
Tr[quadrupol] -14252.505175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.976446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35980E-01 rms(broyden)= 0.35979E-01
rms(prec ) = 0.40796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
23.6209 6.2689 2.2186 2.2186 2.3663 2.3663 2.0459 1.2972 1.2972 1.1956
1.1956 0.7991 0.7991 0.8211 0.8211 0.7150 0.6480 0.6480 0.5397 0.5397
0.5495 0.1156 0.4012 0.3612 0.3612 0.3398 0.3073 0.2932 0.2665 0.2601
0.2601 0.2522 0.2422 0.2054 0.1996 0.1916 0.1741 0.1707 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67585300
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406915.49177343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71500559
PAW double counting = 61743.31925530 -60121.93719449
entropy T*S EENTRO = 0.00014943
eigenvalues EBANDS = -2538.83690518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46229389 eV
energy without entropy = -417.46244332 energy(sigma->0) = -417.46234370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.1439413E+00 (-0.6800853E-03)
number of electron 674.0000011 magnetization 0.0981923
augmentation part 200.2319855 magnetization 0.1791522
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.070315 electrons x Angstroem
Tr[quadrupol] -14252.263772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -3.492697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25196E-01 rms(broyden)= 0.25195E-01
rms(prec ) = 0.27946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
23.6531 7.7581 2.5215 2.5215 2.2181 2.2181 2.2520 1.2450 1.2450 1.2545
1.2545 0.8008 0.8008 0.8317 0.8317 0.7593 0.6623 0.6623 0.5446 0.5446
0.5609 0.4612 0.1156 0.3873 0.3565 0.3565 0.3256 0.3044 0.2922 0.2630
0.2630 0.2561 0.2536 0.2425 0.2054 0.1996 0.1916 0.1741 0.1707 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15954154
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406907.66293893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54379605
PAW double counting = 61753.05145002 -60131.79826095
entropy T*S EENTRO = -0.00004223
eigenvalues EBANDS = -2545.99309652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60623516 eV
energy without entropy = -417.60619292 energy(sigma->0) = -417.60622108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.1369543E+00 (-0.2910421E-03)
number of electron 674.0000011 magnetization 0.0076951
augmentation part 200.2348993 magnetization 0.0354002
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.082464 electrons x Angstroem
Tr[quadrupol] -14252.166634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -3.850153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19562E-01 rms(broyden)= 0.19561E-01
rms(prec ) = 0.21714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
23.9128 9.2722 2.6175 2.6175 2.3599 2.2191 2.2191 1.3267 1.3267 1.2442
1.2442 0.8538 0.8538 0.7817 0.7817 0.7575 0.7575 0.6279 0.6279 0.6056
0.5386 0.5386 0.1156 0.3948 0.3778 0.3526 0.3526 0.3054 0.3013 0.1996
0.2054 0.2710 0.2644 0.2583 0.2583 0.2518 0.2419 0.1916 0.1741 0.1707
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80203153
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406904.85006861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40542024
PAW double counting = 61757.53952272 -60136.35536188
entropy T*S EENTRO = -0.00010878
eigenvalues EBANDS = -2548.37794053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74318943 eV
energy without entropy = -417.74308065 energy(sigma->0) = -417.74315317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.6099122E-01 (-0.8137274E-04)
number of electron 674.0000011 magnetization -0.1006724
augmentation part 200.2344164 magnetization -0.0755250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.090006 electrons x Angstroem
Tr[quadrupol] -14252.163140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -3.933746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15630E-01 rms(broyden)= 0.15629E-01
rms(prec ) = 0.17966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
24.0222 9.9650 2.6374 2.6374 2.2191 2.2191 2.3616 1.3803 1.3803 1.2237
1.2237 0.9147 0.9147 0.7753 0.7753 0.7772 0.7772 0.6333 0.6333 0.6219
0.5406 0.5406 0.4644 0.1156 0.4033 0.3553 0.3553 0.3438 0.3060 0.2967
0.1996 0.2054 0.2684 0.2612 0.2612 0.2513 0.2513 0.2419 0.1916 0.1741
0.1707 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71840023
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406904.73248171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35104637
PAW double counting = 61758.01427877 -60136.85474561
entropy T*S EENTRO = -0.00017888
eigenvalues EBANDS = -2548.39381571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80418065 eV
energy without entropy = -417.80400177 energy(sigma->0) = -417.80412102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.2084828E-01 (-0.3078754E-04)
number of electron 674.0000011 magnetization -0.0317358
augmentation part 200.2327069 magnetization 0.0049305
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093457 electrons x Angstroem
Tr[quadrupol] -14252.191347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.805721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12582E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.13601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
23.9022 10.7559 2.5783 2.5783 2.2195 2.2195 2.0693 2.0693 1.1804 1.1804
1.1809 1.1809 0.9211 0.9211 0.7806 0.7806 0.7617 0.7617 0.6850 0.6850
0.5407 0.5407 0.5500 0.1156 0.4047 0.3824 0.3576 0.3576 0.3188 0.3115
0.2932 0.1996 0.2054 0.2671 0.2602 0.2602 0.2519 0.2479 0.2416 0.1916
0.1741 0.1707 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84640623
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406905.44560739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33965974
PAW double counting = 61755.40668077 -60134.23065585
entropy T*S EENTRO = -0.00020187
eigenvalues EBANDS = -2547.83462644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82502893 eV
energy without entropy = -417.82482706 energy(sigma->0) = -417.82496164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.8215146E-02 (-0.2317955E-04)
number of electron 674.0000011 magnetization -0.0063312
augmentation part 200.2293935 magnetization 0.0093756
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098144 electrons x Angstroem
Tr[quadrupol] -14252.236289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -3.703768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90458E-02 rms(broyden)= 0.90456E-02
rms(prec ) = 0.98341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
23.8715 11.1031 2.2196 2.2196 2.6270 2.6270 2.2648 2.2648 1.1890 1.1890
1.2045 1.2045 0.9395 0.9395 0.7829 0.7829 0.7728 0.7728 0.6845 0.6845
0.5404 0.5404 0.5449 0.4509 0.1156 0.3935 0.3652 0.3652 0.3473 0.3185
0.3015 0.2943 0.2664 0.2604 0.2604 0.2518 0.2473 0.2414 0.2054 0.1996
0.1916 0.1741 0.1707 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94833303
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406906.99763352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34742278
PAW double counting = 61752.54666195 -60131.32721761
entropy T*S EENTRO = -0.00022765
eigenvalues EBANDS = -2546.44389894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83324408 eV
energy without entropy = -417.83301643 energy(sigma->0) = -417.83316820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9512
total energy-change (2. order) :-0.2099443E-02 (-0.8244312E-05)
number of electron 674.0000011 magnetization -0.0518333
augmentation part 200.2277563 magnetization -0.0439959
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101882 electrons x Angstroem
Tr[quadrupol] -14252.271785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -3.540836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48816E-02 rms(broyden)= 0.48814E-02
rms(prec ) = 0.53719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
23.7842 11.1636 2.8973 2.2024 2.2024 2.1457 2.1457 1.3457 1.3457 1.0272
1.0272 0.7735 0.7735 0.8794 0.7507 0.6449 0.6449 0.5276 0.5276 0.5869
0.4031 0.3881 0.3591 0.1665 0.1696 0.1758 0.1758 0.3342 0.3291 0.1915
0.2005 0.2064 0.3068 0.3061 0.2840 0.2634 0.2573 0.2530 0.2455 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11124388
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406908.02265055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35537165
PAW double counting = 61750.36976029 -60129.12169240
entropy T*S EENTRO = -0.00020616
eigenvalues EBANDS = -2545.62048612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83534352 eV
energy without entropy = -417.83513736 energy(sigma->0) = -417.83527480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10084
total energy-change (2. order) :-0.1215283E-02 (-0.9267859E-05)
number of electron 674.0000011 magnetization -0.0516017
augmentation part 200.2259187 magnetization -0.0351215
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.105911 electrons x Angstroem
Tr[quadrupol] -14252.336249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -3.048859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53098E-02 rms(broyden)= 0.53095E-02
rms(prec ) = 0.61748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
23.7905 11.4063 2.9007 2.1905 2.1905 2.1572 2.1572 1.3732 1.3732 1.0216
1.0216 1.0697 0.7722 0.7722 0.8254 0.6323 0.6323 0.6298 0.5322 0.5322
0.5310 0.3833 0.3833 0.3574 0.3372 0.1665 0.1696 0.1759 0.1759 0.3198
0.3118 0.1915 0.2005 0.2065 0.2942 0.2749 0.2634 0.2576 0.2526 0.2457
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60319580
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406909.43059904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36740707
PAW double counting = 61746.70531469 -60125.41819470
entropy T*S EENTRO = -0.00013055
eigenvalues EBANDS = -2544.75686796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83655881 eV
energy without entropy = -417.83642825 energy(sigma->0) = -417.83651529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7318
total energy-change (2. order) :-0.1155949E-02 (-0.2058311E-05)
number of electron 674.0000011 magnetization -0.0234092
augmentation part 200.2260738 magnetization -0.0069902
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.107804 electrons x Angstroem
Tr[quadrupol] -14252.357221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -2.781721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38294E-02 rms(broyden)= 0.38293E-02
rms(prec ) = 0.43054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
23.7351 11.5994 2.8684 2.1584 2.1584 2.2178 2.2178 1.4650 1.4650 1.2104
1.0613 1.0613 0.7662 0.7662 0.8367 0.7462 0.6654 0.6654 0.5371 0.5371
0.5721 0.3985 0.3985 0.3571 0.3571 0.1664 0.1693 0.1751 0.1751 0.1915
0.2005 0.2066 0.3217 0.3217 0.3080 0.2948 0.2675 0.2621 0.2571 0.2529
0.2453 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87032239
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406909.69756707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36683230
PAW double counting = 61746.85195862 -60125.56541028
entropy T*S EENTRO = -0.00011511
eigenvalues EBANDS = -2544.75705148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83771475 eV
energy without entropy = -417.83759965 energy(sigma->0) = -417.83767639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7051
total energy-change (2. order) :-0.8366630E-03 (-0.1634463E-05)
number of electron 674.0000011 magnetization -0.0105873
augmentation part 200.2257450 magnetization -0.0007006
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.109567 electrons x Angstroem
Tr[quadrupol] -14252.400764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -2.173399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18228E-02 rms(broyden)= 0.18226E-02
rms(prec ) = 0.20303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.7107 11.6424 2.8701 2.1416 2.1416 2.2161 2.2161 1.5337 1.5337 1.0927
1.0927 1.0445 1.0445 0.7580 0.7580 0.8393 0.6645 0.6645 0.5514 0.5514
0.5612 0.4750 0.3966 0.3723 0.3723 0.1512 0.1664 0.1714 0.1741 0.1916
0.2003 0.2061 0.3277 0.3277 0.3084 0.3066 0.2909 0.2415 0.2457 0.2527
0.2567 0.2615 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47863289
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406910.19455054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36753399
PAW double counting = 61747.31364396 -60126.02727714
entropy T*S EENTRO = -0.00013466
eigenvalues EBANDS = -2544.86971581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83855142 eV
energy without entropy = -417.83841676 energy(sigma->0) = -417.83850653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6569
total energy-change (2. order) :-0.1830040E-03 (-0.6587750E-06)
number of electron 674.0000011 magnetization -0.0047871
augmentation part 200.2256454 magnetization 0.0012161
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.110930 electrons x Angstroem
Tr[quadrupol] -14252.443332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -1.538489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11607E-02 rms(broyden)= 0.11605E-02
rms(prec ) = 0.12902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
23.6916 11.6510 2.8654 2.1399 2.1399 2.2059 2.2059 1.5959 1.5959 1.1490
1.1490 1.0737 1.0737 0.8389 0.7435 0.7435 0.6544 0.6544 0.5505 0.5505
0.5260 0.5260 0.5068 0.3835 0.3835 0.3568 0.1529 0.3359 0.1662 0.1715
0.1735 0.1916 0.2003 0.2059 0.3234 0.3099 0.2974 0.2814 0.2414 0.2448
0.2538 0.2558 0.2600 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11353400
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406910.59097552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36866561
PAW double counting = 61747.49539127 -60126.20978028
entropy T*S EENTRO = -0.00012976
eigenvalues EBANDS = -2545.10875562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83873442 eV
energy without entropy = -417.83860466 energy(sigma->0) = -417.83869117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6291
total energy-change (2. order) :-0.4862191E-04 (-0.3018963E-06)
number of electron 674.0000011 magnetization 0.0037314
augmentation part 200.2255817 magnetization 0.0074470
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.112027 electrons x Angstroem
Tr[quadrupol] -14252.603780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction 1.454520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87880E-03 rms(broyden)= 0.87851E-03
rms(prec ) = 0.11509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
19.7022 11.4497 2.1688 2.1688 2.6076 2.4572 2.0863 1.0767 1.0078 1.0078
0.9775 0.7602 0.7602 0.7296 0.7296 0.7316 0.6212 0.6212 0.6071 0.4748
0.4021 0.4021 0.1326 0.3779 0.3416 0.1661 0.1710 0.1738 0.1916 0.2065
0.3151 0.3109 0.2908 0.2737 0.2719 0.2627 0.2539 0.2395 0.2460 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10653598
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406910.85700800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36957696
PAW double counting = 61747.54351853 -60126.25847353
entropy T*S EENTRO = -0.00013949
eigenvalues EBANDS = -2547.83610938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83878304 eV
energy without entropy = -417.83864356 energy(sigma->0) = -417.83873655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5873
total energy-change (2. order) :-0.2268696E-03 (-0.2395463E-06)
number of electron 674.0000011 magnetization -0.0005707
augmentation part 200.2254318 magnetization 0.0004416
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.112234 electrons x Angstroem
Tr[quadrupol] -14252.676452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 2.796650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61805E-03 rms(broyden)= 0.61768E-03
rms(prec ) = 0.68180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
19.7715 11.4344 2.1482 2.1482 2.6892 2.5571 2.0585 1.3956 1.1518 1.1518
0.7519 0.7519 0.7680 0.7680 0.7530 0.7530 0.6418 0.6418 0.5901 0.5712
0.4702 0.1291 0.4114 0.3802 0.3802 0.3382 0.1661 0.1710 0.1740 0.1916
0.2073 0.3140 0.3108 0.2909 0.2741 0.2715 0.2367 0.2537 0.2416 0.2458
0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44866458
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.11160866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37041636
PAW double counting = 61747.47583136 -60126.18967978
entropy T*S EENTRO = -0.00014292
eigenvalues EBANDS = -2548.92580674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83900991 eV
energy without entropy = -417.83886700 energy(sigma->0) = -417.83896227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4895
total energy-change (2. order) :-0.2193122E-03 (-0.1481051E-06)
number of electron 674.0000011 magnetization -0.0009981
augmentation part 200.2254610 magnetization 0.0005169
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.112465 electrons x Angstroem
Tr[quadrupol] -14252.679416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction 2.802413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53171E-03 rms(broyden)= 0.53134E-03
rms(prec ) = 0.59724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
19.9173 11.4322 2.1473 2.1473 2.8869 2.5914 1.9980 1.7161 1.2118 1.2118
0.7556 0.7556 0.8357 0.8357 0.7125 0.7125 0.6643 0.6643 0.6072 0.6072
0.4771 0.1291 0.4084 0.4084 0.3776 0.1660 0.1710 0.1741 0.3464 0.3355
0.1916 0.2072 0.3079 0.3079 0.2896 0.2735 0.2709 0.2349 0.2627 0.2535
0.2414 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45442582
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.29531006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37067143
PAW double counting = 61747.42921236 -60126.14347433
entropy T*S EENTRO = -0.00014826
eigenvalues EBANDS = -2548.74792207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83922923 eV
energy without entropy = -417.83908097 energy(sigma->0) = -417.83917981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5511
total energy-change (2. order) :-0.2503060E-03 (-0.2353826E-06)
number of electron 674.0000011 magnetization -0.0082188
augmentation part 200.2255385 magnetization -0.0071750
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.113040 electrons x Angstroem
Tr[quadrupol] -14252.682812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 2.816736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46216E-03 rms(broyden)= 0.46173E-03
rms(prec ) = 0.50755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
19.8359 11.4266 3.1756 2.5957 2.1524 2.1524 1.9993 1.7699 1.3266 1.3266
0.8356 0.8356 0.7422 0.7422 0.8133 0.7475 0.7475 0.6367 0.6367 0.6294
0.5501 0.4636 0.1201 0.4129 0.3887 0.3777 0.1660 0.1708 0.1741 0.3462
0.1915 0.2070 0.3141 0.3141 0.2985 0.2276 0.2810 0.2735 0.2656 0.2620
0.2541 0.2415 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46874543
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.52467754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37103953
PAW double counting = 61747.46677895 -60126.18203095
entropy T*S EENTRO = -0.00014275
eigenvalues EBANDS = -2548.53250808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83947953 eV
energy without entropy = -417.83933678 energy(sigma->0) = -417.83943195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6245
total energy-change (2. order) :-0.2386897E-03 (-0.3600426E-06)
number of electron 674.0000011 magnetization -0.0067898
augmentation part 200.2254732 magnetization -0.0041459
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.116516 electrons x Angstroem
Tr[quadrupol] -14252.384353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -3.006510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29410E-02 rms(broyden)= 0.29408E-02
rms(prec ) = 0.42842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
19.9210 11.4265 3.4654 2.1546 2.1546 2.6106 2.1686 1.8260 1.3164 1.3164
0.9812 0.7627 0.7627 0.8657 0.8657 0.7631 0.7631 0.6646 0.5996 0.5996
0.6060 0.0238 0.4577 0.4577 0.3811 0.3811 0.3777 0.1660 0.1707 0.1741
0.1916 0.2071 0.2205 0.3296 0.3149 0.3107 0.2972 0.2751 0.2415 0.2456
0.2537 0.2591 0.2634 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64547566
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.63970990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37111305
PAW double counting = 61747.45319686 -60126.16895792
entropy T*S EENTRO = -0.00015437
eigenvalues EBANDS = -2542.59399748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83971822 eV
energy without entropy = -417.83956385 energy(sigma->0) = -417.83966676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.3256743E-04 (-0.1212996E-06)
number of electron 674.0000011 magnetization -0.0096668
augmentation part 200.2254242 magnetization -0.0074386
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118599 electrons x Angstroem
Tr[quadrupol] -14252.242086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -5.891098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39951E-02 rms(broyden)= 0.39950E-02
rms(prec ) = 0.58811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
12.6027 5.0332 3.2112 2.6089 1.7420 1.7420 2.2018 1.7126 1.2460 1.2460
0.9886 0.9886 0.8044 0.8044 0.6597 0.6597 0.7390 0.0168 0.6172 0.5504
0.5504 0.4085 0.4085 0.3833 0.3628 0.1660 0.1756 0.1707 0.1916 0.1916
0.3339 0.3257 0.3106 0.2928 0.2702 0.2638 0.2530 0.2411 0.2489 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76087390
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.68882535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37129610
PAW double counting = 61747.44790696 -60126.16375062
entropy T*S EENTRO = -0.00015622
eigenvalues EBANDS = -2539.66041144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83975079 eV
energy without entropy = -417.83959457 energy(sigma->0) = -417.83969871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5948
total energy-change (2. order) :-0.8461376E-04 (-0.3362666E-06)
number of electron 674.0000011 magnetization -0.0098237
augmentation part 200.2253509 magnetization -0.0069546
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.120276 electrons x Angstroem
Tr[quadrupol] -14252.166603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -7.409870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65300E-02 rms(broyden)= 0.65299E-02
rms(prec ) = 0.96135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
12.6058 5.0045 3.2027 2.6232 1.7766 1.7766 2.2099 1.7121 1.2488 1.2488
0.9974 0.9974 0.8634 0.8151 0.6427 0.6427 0.7175 0.0069 0.6143 0.5580
0.5580 0.4080 0.4080 0.3745 0.3424 0.3424 0.1661 0.1751 0.1707 0.1928
0.1928 0.3405 0.3269 0.3093 0.2923 0.2689 0.2637 0.2405 0.2456 0.2525
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24209017
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.68821179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37119647
PAW double counting = 61747.46967362 -60126.18562234
entropy T*S EENTRO = -0.00016107
eigenvalues EBANDS = -2538.14211634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83983540 eV
energy without entropy = -417.83967433 energy(sigma->0) = -417.83978171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4989
total energy-change (2. order) : 0.4250919E-04 (-0.1532112E-06)
number of electron 674.0000011 magnetization -0.0102999
augmentation part 200.2254356 magnetization -0.0073903
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.116674 electrons x Angstroem
Tr[quadrupol] -14252.419033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -2.314367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33336E-02 rms(broyden)= 0.33334E-02
rms(prec ) = 0.48892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
12.6066 4.9926 3.5021 2.6180 1.8725 1.8725 2.2126 1.7774 1.2367 1.2367
0.9476 0.9476 0.9097 0.8084 0.8084 0.6384 0.6384 0.0050 0.6533 0.5567
0.5567 0.4115 0.4115 0.3930 0.3930 0.1661 0.1746 0.1707 0.1918 0.1996
0.3578 0.3286 0.3286 0.3145 0.2960 0.2397 0.2458 0.2546 0.2616 0.2616
0.2693 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33761827
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.69037552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37120662
PAW double counting = 61747.46244410 -60126.17837068
entropy T*S EENTRO = -0.00015067
eigenvalues EBANDS = -2543.23548090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83979289 eV
energy without entropy = -417.83964222 energy(sigma->0) = -417.83974267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3289
total energy-change (2. order) :-0.9276217E-04 (-0.3135035E-07)
number of electron 674.0000011 magnetization -0.0082630
augmentation part 200.2253481 magnetization -0.0052685
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.118936 electrons x Angstroem
Tr[quadrupol] -14252.275889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.198122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51451E-02 rms(broyden)= 0.51451E-02
rms(prec ) = 0.75344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
12.6053 4.8659 3.6590 2.5740 2.0176 2.0176 2.2118 1.8667 1.2462 1.2462
1.1519 0.8392 0.8392 0.8908 0.8908 0.6616 0.5899 0.5899 0.0050 0.5649
0.5392 0.4489 0.4489 0.4069 0.4069 0.3931 0.1661 0.1746 0.1706 0.3547
0.1917 0.3267 0.3267 0.3142 0.2141 0.2914 0.2460 0.2460 0.2368 0.2692
0.2645 0.2539 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45384700
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.76939152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37140200
PAW double counting = 61747.43792982 -60126.15379555
entropy T*S EENTRO = -0.00015886
eigenvalues EBANDS = -2540.27303443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83988566 eV
energy without entropy = -417.83972679 energy(sigma->0) = -417.83983270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3817
total energy-change (2. order) :-0.3914152E-04 (-0.6473225E-07)
number of electron 674.0000011 magnetization -0.0069978
augmentation part 200.2253002 magnetization -0.0045084
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.119962 electrons x Angstroem
Tr[quadrupol] -14252.204333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -6.674657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60044E-02 rms(broyden)= 0.60044E-02
rms(prec ) = 0.88162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
12.6192 4.4336 4.4336 2.1527 2.1527 2.5969 2.2266 1.8100 1.5706 1.2116
1.2116 0.8693 0.8693 0.8999 0.8999 0.5441 0.5441 0.6995 0.6148 0.6148
0.5626 0.5626 0.0044 0.4059 0.4059 0.3863 0.3703 0.3703 0.1661 0.1734
0.1707 0.1931 0.1931 0.1923 0.3374 0.3205 0.3121 0.2911 0.2700 0.2645
0.2516 0.2516 0.2426 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97730480
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.80378648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37150405
PAW double counting = 61747.44534738 -60126.16117423
entropy T*S EENTRO = -0.00015924
eigenvalues EBANDS = -2538.76227695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83992480 eV
energy without entropy = -417.83976556 energy(sigma->0) = -417.83987172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2485
total energy-change (2. order) :-0.2340896E-04 (-0.6575436E-08)
number of electron 674.0000011 magnetization -0.0039716
augmentation part 200.2252926 magnetization -0.0017838
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.120194 electrons x Angstroem
Tr[quadrupol] -14252.167748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -7.404801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57744E-02 rms(broyden)= 0.57743E-02
rms(prec ) = 0.84858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
12.0032 5.3851 4.5997 2.1551 2.1551 1.7866 1.6515 1.4780 1.4780 0.8497
0.8497 0.9621 0.8994 0.8994 0.7597 0.0042 0.4540 0.4540 0.6631 0.6179
0.5324 0.4122 0.3971 0.3971 0.1658 0.1707 0.1882 0.1882 0.1942 0.3599
0.3599 0.3445 0.3205 0.3056 0.2816 0.2691 0.2597 0.2506 0.2426 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24715968
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.83691210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37161070
PAW double counting = 61747.43341615 -60126.14927365
entropy T*S EENTRO = -0.00016054
eigenvalues EBANDS = -2537.99910433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83994821 eV
energy without entropy = -417.83978767 energy(sigma->0) = -417.83989469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2933
total energy-change (2. order) :-0.3785034E-04 (-0.2287163E-07)
number of electron 674.0000011 magnetization -0.0045185
augmentation part 200.2252870 magnetization -0.0031203
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.119828 electrons x Angstroem
Tr[quadrupol] -14252.150259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -7.739734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47840E-02 rms(broyden)= 0.47839E-02
rms(prec ) = 0.70359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
12.0141 5.2170 5.2170 2.2930 2.1028 1.7164 1.7164 1.6690 1.6690 1.1835
0.7902 0.7902 0.9245 0.7872 0.7872 0.7156 0.4586 0.4586 0.0045 0.6276
0.5312 0.4910 0.3974 0.3974 0.4050 0.1658 0.1707 0.1897 0.1897 0.1945
0.3568 0.3391 0.3252 0.3059 0.2982 0.2537 0.2537 0.2690 0.2664 0.2426
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91222940
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.89153701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37176990
PAW double counting = 61747.41545880 -60126.13140607
entropy T*S EENTRO = -0.00015665
eigenvalues EBANDS = -2537.60966030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83998606 eV
energy without entropy = -417.83982941 energy(sigma->0) = -417.83993384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5217
total energy-change (2. order) :-0.5129116E-04 (-0.1843685E-06)
number of electron 674.0000011 magnetization -0.0034801
augmentation part 200.2253203 magnetization -0.0020578
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.118917 electrons x Angstroem
Tr[quadrupol] -14252.188239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.971329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32376E-02 rms(broyden)= 0.32375E-02
rms(prec ) = 0.47350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
12.0298 5.3569 5.3569 2.5637 2.0711 1.6602 1.6602 1.7430 1.7430 1.1935
0.7963 0.7963 0.9294 0.7695 0.7695 0.7435 0.4604 0.4604 0.0045 0.6255
0.5377 0.5329 0.3964 0.3964 0.4090 0.1658 0.1707 0.1910 0.1910 0.1944
0.3499 0.3499 0.3462 0.3224 0.3058 0.2870 0.2262 0.2690 0.2609 0.2506
0.2428 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68064085
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.95272470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37189969
PAW double counting = 61747.36088873 -60126.07695161
entropy T*S EENTRO = -0.00015394
eigenvalues EBANDS = -2538.31695224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84003735 eV
energy without entropy = -417.83988340 energy(sigma->0) = -417.83998603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.2337882E-04 (-0.6480201E-07)
number of electron 674.0000011 magnetization -0.0029294
augmentation part 200.2253297 magnetization -0.0017538
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118392 electrons x Angstroem
Tr[quadrupol] -14252.206736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -6.587313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23710E-02 rms(broyden)= 0.23709E-02
rms(prec ) = 0.34567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
12.0376 5.4730 5.4730 2.5321 2.0795 1.6332 1.6332 1.7231 1.7231 1.1587
0.8311 0.8311 0.9050 0.7903 0.7903 0.7475 0.0043 0.4458 0.4458 0.6192
0.6192 0.6051 0.5337 0.3906 0.3906 0.4024 0.3864 0.1658 0.1706 0.1915
0.1915 0.1943 0.3463 0.2148 0.3202 0.3267 0.3046 0.2834 0.2617 0.2692
0.2428 0.2481 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06466062
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.97530055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37196012
PAW double counting = 61747.34950956 -60126.06560626
entropy T*S EENTRO = -0.00015078
eigenvalues EBANDS = -2538.67844932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84006073 eV
energy without entropy = -417.83990995 energy(sigma->0) = -417.84001047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2993
total energy-change (2. order) :-0.3633402E-05 (-0.3065965E-07)
number of electron 674.0000011 magnetization -0.0029294
augmentation part 200.2253297 magnetization -0.0017538
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118174 electrons x Angstroem
Tr[quadrupol] -14252.207107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -6.575151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07682396
Ewald energy TEWEN = 357007.14268257
-Hartree energ DENC = -406911.98631610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37198781
PAW double counting = 61747.35055145 -60126.06668825
entropy T*S EENTRO = -0.00015011
eigenvalues EBANDS = -2538.67958901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84006436 eV
energy without entropy = -417.83991425 energy(sigma->0) = -417.84001432
--------------------------------------------------------------------------------------------------------
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 -73.8356 2 -73.8370 3 -73.8356 4 -73.8373 5 -73.8239
6 -73.8106 7 -73.8210 8 -73.8270 9 -73.8421 10 -73.8300
11 -73.8448 12 -73.8136 13 -73.8365 14 -73.8401 15 -73.8450
16 -73.8334 17 -74.3646 18 -74.3664 19 -74.3497 20 -74.3395
21 -74.3671 22 -74.3613 23 -74.3472 24 -74.3631 25 -74.3317
26 -74.3569 27 -74.3564 28 -74.3601 29 -74.3686 30 -74.3659
31 -74.3620 32 -74.3267 33 -74.3639 34 -74.3533 35 -74.3684
36 -74.3707 37 -74.3653 38 -74.3611 39 -74.3618 40 -74.3683
41 -74.3415 42 -74.3519 43 -74.3500 44 -74.3406 45 -74.3371
46 -74.3571 47 -74.3889 48 -74.3560 49 -73.8498 50 -73.8642
51 -73.8580 52 -73.8749 53 -74.2349 54 -73.8343 55 -73.8513
56 -73.8686 57 -73.8735 58 -73.8558 59 -73.8611 60 -73.8561
61 -73.8717 62 -73.8328 63 -73.8294 64 -73.8732 65 -39.9311
66 -40.1971 67 -39.6757 68 -40.8750 69 -76.9588 70 -77.2691
71 -76.9429 72 -76.0205 73 -95.0904
E-fermi : -0.1904 XC(G=0): -5.1089 alpha+bet : -5.3936
Fermi energy: -0.1904077234
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6879 1.00000
2 -21.7012 1.00000
3 -21.1498 1.00000
4 -20.7400 1.00000
5 -12.6031 1.00000
6 -9.7988 1.00000
7 -9.7815 1.00000
8 -9.5468 1.00000
9 -8.4430 1.00000
10 -7.9746 1.00000
11 -7.9544 1.00000
12 -7.9534 1.00000
13 -7.9496 1.00000
14 -7.9448 1.00000
15 -7.9405 1.00000
16 -7.7375 1.00000
17 -7.3197 1.00000
18 -7.2630 1.00000
19 -7.2282 1.00000
20 -7.0380 1.00000
21 -7.0198 1.00000
22 -7.0167 1.00000
23 -6.9653 1.00000
24 -6.8793 1.00000
25 -6.8770 1.00000
26 -6.8750 1.00000
27 -6.8647 1.00000
28 -6.8592 1.00000
29 -6.8587 1.00000
30 -6.8531 1.00000
31 -6.8494 1.00000
32 -6.6434 1.00000
33 -6.4157 1.00000
34 -6.4114 1.00000
35 -6.3986 1.00000
36 -6.1258 1.00000
37 -6.1227 1.00000
38 -6.1158 1.00000
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60 -5.7722 1.00000
61 -5.7617 1.00000
62 -5.7580 1.00000
63 -5.7515 1.00000
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65 -5.7333 1.00000
66 -5.6360 1.00000
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68 -5.6249 1.00000
69 -5.6226 1.00000
70 -5.6181 1.00000
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72 -5.5582 1.00000
73 -5.3011 1.00000
74 -5.2810 1.00000
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76 -5.2746 1.00000
77 -5.2711 1.00000
78 -5.2653 1.00000
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80 -5.1865 1.00000
81 -5.1749 1.00000
82 -5.1639 1.00000
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84 -5.1187 1.00000
85 -5.1154 1.00000
86 -5.1095 1.00000
87 -5.1060 1.00000
88 -5.0917 1.00000
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91 -5.0719 1.00000
92 -5.0710 1.00000
93 -5.0651 1.00000
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95 -4.7880 1.00000
96 -4.6773 1.00000
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99 -4.6578 1.00000
100 -4.6517 1.00000
101 -4.6337 1.00000
102 -4.6131 1.00000
103 -4.6125 1.00000
104 -4.6108 1.00000
105 -4.6073 1.00000
106 -4.6026 1.00000
107 -4.6013 1.00000
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109 -4.5955 1.00000
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111 -4.5908 1.00000
112 -4.5802 1.00000
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114 -4.4715 1.00000
115 -4.4684 1.00000
116 -4.4673 1.00000
117 -4.4645 1.00000
118 -4.4601 1.00000
119 -4.3925 1.00000
120 -4.1920 1.00000
121 -4.1896 1.00000
122 -4.1874 1.00000
123 -4.1784 1.00000
124 -4.1744 1.00000
125 -4.1734 1.00000
126 -4.1700 1.00000
127 -4.1674 1.00000
128 -4.1543 1.00000
129 -4.1012 1.00000
130 -4.0957 1.00000
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132 -4.0490 1.00000
133 -4.0300 1.00000
134 -4.0240 1.00000
135 -4.0205 1.00000
136 -4.0158 1.00000
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138 -4.0004 1.00000
139 -3.9215 1.00000
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208 -2.9019 1.00000
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219 -2.4845 1.00000
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221 -2.4769 1.00000
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226 -2.4218 1.00000
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229 -2.4089 1.00000
230 -2.3945 1.00000
231 -2.3633 1.00000
232 -2.3587 1.00000
233 -2.3522 1.00000
234 -2.3011 1.00000
235 -2.2926 1.00000
236 -2.2601 1.00000
237 -2.2211 1.00000
238 -2.2196 1.00000
239 -2.2076 1.00000
240 -2.2052 1.00000
241 -2.2023 1.00000
242 -2.1891 1.00000
243 -2.1319 1.00000
244 -2.1254 1.00000
245 -2.1240 1.00000
246 -2.1197 1.00000
247 -2.0612 1.00000
248 -2.0288 1.00000
249 -1.8473 1.00000
250 -1.8437 1.00000
251 -1.8416 1.00000
252 -1.8155 1.00000
253 -1.8138 1.00000
254 -1.8122 1.00000
255 -1.7822 1.00000
256 -1.7729 1.00000
257 -1.7625 1.00000
258 -1.7533 1.00000
259 -1.7472 1.00000
260 -1.7393 1.00000
261 -1.7363 1.00000
262 -1.7328 1.00000
263 -1.7122 1.00000
264 -1.7066 1.00000
265 -1.7043 1.00000
266 -1.7013 1.00000
267 -1.6988 1.00000
268 -1.6960 1.00000
269 -1.5481 1.00000
270 -1.5430 1.00000
271 -1.5407 1.00000
272 -1.5266 1.00000
273 -1.5137 1.00000
274 -1.5103 1.00000
275 -1.4858 1.00000
276 -1.4732 1.00000
277 -1.4685 1.00000
278 -1.4609 1.00000
279 -1.4453 1.00000
280 -1.4327 1.00000
281 -1.4174 1.00000
282 -1.4165 1.00000
283 -1.4113 1.00000
284 -1.4045 1.00000
285 -1.3981 1.00000
286 -1.3833 1.00000
287 -1.3709 1.00000
288 -1.2649 1.00000
289 -1.2637 1.00000
290 -1.2504 1.00000
291 -1.2456 1.00000
292 -1.2420 1.00000
293 -1.2381 1.00000
294 -1.2239 1.00000
295 -1.1471 1.00000
296 -1.1459 1.00000
297 -1.1339 1.00000
298 -0.9759 1.00000
299 -0.9420 1.00000
300 -0.9235 1.00000
301 -0.7568 1.00000
302 -0.7515 1.00000
303 -0.7281 1.00000
304 -0.7245 1.00000
305 -0.7232 1.00000
306 -0.7169 1.00000
307 -0.6697 1.00000
308 -0.6639 1.00000
309 -0.6060 1.00000
310 -0.5520 1.00000
311 -0.5339 1.00000
312 -0.5299 1.00000
313 -0.5271 1.00000
314 -0.5140 1.00000
315 -0.4569 1.00000
316 -0.4125 1.00000
317 -0.4081 1.00000
318 -0.3494 1.00003
319 -0.3316 1.00024
320 -0.3265 1.00041
321 -0.3213 1.00068
322 -0.2290 0.98234
323 -0.2084 0.78344
324 -0.1746 0.24648
325 -0.1707 0.19321
326 -0.1622 0.09698
327 -0.1539 0.03026
328 -0.1532 0.02595
329 -0.1521 0.01929
330 -0.1483 0.00011
331 -0.1459 -0.00970
332 -0.1401 -0.02575
333 -0.1374 -0.03026
334 -0.1349 -0.03307
335 -0.1147 -0.02697
336 -0.0914 -0.00851
337 -0.0889 -0.00724
338 -0.0844 -0.00530
339 0.0477 -0.00000
340 0.0513 -0.00000
341 0.0759 -0.00000
342 0.0812 -0.00000
343 0.0851 -0.00000
344 0.0878 -0.00000
345 0.0890 -0.00000
346 0.0946 -0.00000
347 0.1024 -0.00000
348 0.1031 -0.00000
349 0.1093 -0.00000
350 0.1126 -0.00000
351 0.1162 -0.00000
352 0.1181 -0.00000
353 0.2585 -0.00000
354 0.3737 -0.00000
355 0.3744 -0.00000
356 0.3921 -0.00000
357 0.4253 -0.00000
358 0.4266 -0.00000
359 0.4268 -0.00000
360 0.5549 -0.00000
361 0.7370 -0.00000
362 0.7691 -0.00000
363 0.8226 -0.00000
364 1.8708 0.00000
365 1.8737 0.00000
366 1.8760 0.00000
367 1.8775 0.00000
368 1.8785 0.00000
369 1.8796 0.00000
370 2.0958 0.00000
371 2.1122 0.00000
372 2.1712 0.00000
373 2.1873 0.00000
374 2.1927 0.00000
375 2.2019 0.00000
376 2.2142 0.00000
377 2.2217 0.00000
378 2.3320 0.00000
379 2.3927 0.00000
380 2.3989 0.00000
381 2.4070 0.00000
382 2.4124 0.00000
383 2.4160 0.00000
384 2.4762 0.00000
385 2.5387 0.00000
386 2.5460 0.00000
387 2.5828 0.00000
388 2.8791 0.00000
389 2.8851 0.00000
390 2.8911 0.00000
391 3.4093 0.00000
392 3.4873 0.00000
393 3.5084 0.00000
394 3.5170 0.00000
395 3.5369 0.00000
396 3.6149 0.00000
397 3.9328 0.00000
398 4.3287 0.00000
399 4.3978 0.00000
400 4.5010 0.00000
401 4.5207 0.00000
402 4.5359 0.00000
403 4.6036 0.00000
404 4.8068 0.00000
405 4.8971 0.00000
406 5.2344 0.00000
407 5.3231 0.00000
408 5.3337 0.00000
409 5.3631 0.00000
410 5.3895 0.00000
411 5.4222 0.00000
412 5.4484 0.00000
413 5.5578 0.00000
414 5.7213 0.00000
415 5.8033 0.00000
416 5.8503 0.00000
417 5.8594 0.00000
418 5.8859 0.00000
419 5.9320 0.00000
420 5.9401 0.00000
421 6.0513 0.00000
422 6.2591 0.00000
423 6.3426 0.00000
424 6.3909 0.00000
425 6.4093 0.00000
426 6.4160 0.00000
427 6.4465 0.00000
428 6.4656 0.00000
429 6.4898 0.00000
430 6.6470 0.00000
431 6.7053 0.00000
432 6.7551 0.00000
433 6.8060 0.00000
434 6.8113 0.00000
435 6.8409 0.00000
436 6.8807 0.00000
437 7.0188 0.00000
438 7.1398 0.00000
439 7.1867 0.00000
440 7.1978 0.00000
441 7.2542 0.00000
442 7.2852 0.00000
443 7.3205 0.00000
444 7.3414 0.00000
445 7.3760 0.00000
446 7.3972 0.00000
447 7.4505 0.00000
448 7.4857 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6879 1.00000
2 -21.7011 1.00000
3 -21.1497 1.00000
4 -20.7400 1.00000
5 -12.6031 1.00000
6 -9.7898 1.00000
7 -9.5502 1.00000
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10 -8.2663 1.00000
11 -8.2533 1.00000
12 -8.2026 1.00000
13 -7.7502 1.00000
14 -7.5554 1.00000
15 -7.3756 1.00000
16 -7.3638 1.00000
17 -7.2499 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) -37.83840
E6 (eV) : -20.0172
E8 (eV) : -17.8212
% 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 392445.75426392266.02487************ -225.84938 -157.55263 130.93944
Hartree402756.31863402576.71290************ -192.48600 -136.90264 97.12798
E(xc) -2991.80669 -2991.61994 -3010.01891 -0.11433 -0.16437 0.08423
Local ************************813968.53613 417.35412 298.10542 -223.12629
n-local 305.29430 301.78382 244.89293 0.62993 2.06606 2.19202
augment 3338.16550 3338.58083 3448.36291 -0.30785 -1.01162 -0.66582
Kinetic 9880.59335 9862.63007 10145.14726 0.20255 -3.29300 -5.34696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81042 -39.75706 -26.92134 0.02716 0.01923 -0.01307
-------------------------------------------------------------------------------------
Total -65.60933 -66.96473 -1.31137 -0.54382 1.26644 1.19153
in kB -33.98938 -34.69155 -0.67937 -0.28173 0.65609 0.61728
external pressure = -23.12 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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0.438E+01 0.155E+02 -.760E+03 -.434E+01 -.155E+02 0.760E+03 -.365E-01 -.231E-01 0.398E+00 0.869E-03 0.180E-02 -.129E+00
-.526E+01 -.768E+01 -.766E+03 0.523E+01 0.765E+01 0.765E+03 0.382E-01 0.276E-01 0.409E+00 -.660E-03 -.173E-02 -.129E+00
0.343E+01 0.489E+01 -.767E+03 -.346E+01 -.491E+01 0.767E+03 0.215E-01 0.166E-01 0.426E+00 -.915E-03 0.113E-02 -.130E+00
0.740E+01 -.561E+01 -.762E+03 -.737E+01 0.564E+01 0.761E+03 -.398E-01 -.279E-01 0.354E+00 0.144E-03 -.787E-03 -.130E+00
-.168E+02 -.913E+01 -.740E+03 0.168E+02 0.905E+01 0.740E+03 0.214E-01 0.861E-01 0.433E+00 -.528E-03 -.226E-02 -.129E+00
-.806E+01 0.162E+02 -.732E+03 0.814E+01 -.161E+02 0.732E+03 -.624E-01 -.830E-01 0.479E+00 0.143E-02 0.153E-02 -.129E+00
-.197E+01 -.753E+01 -.739E+03 0.180E+01 0.768E+01 0.739E+03 0.164E+00 -.176E+00 0.658E-01 0.171E-02 -.161E-02 -.128E+00
-.133E+02 0.746E+01 -.760E+03 0.132E+02 -.745E+01 0.760E+03 0.446E-01 -.231E-01 0.347E+00 -.684E-03 0.915E-03 -.130E+00
-.684E+01 -.192E+02 -.753E+03 0.683E+01 0.192E+02 0.753E+03 0.106E-01 0.227E-01 0.391E+00 -.493E-04 -.160E-02 -.129E+00
-.324E+01 -.174E+01 -.764E+03 0.318E+01 0.174E+01 0.764E+03 0.522E-01 -.334E-01 0.475E+00 -.593E-03 0.186E-02 -.131E+00
0.510E+01 -.236E+02 -.776E+03 -.506E+01 0.232E+02 0.776E+03 -.456E-01 0.403E+00 -.116E+00 0.552E-03 -.799E-04 -.129E+00
-.456E+01 0.813E+01 -.756E+03 0.462E+01 -.810E+01 0.756E+03 -.459E-01 -.485E-01 0.500E+00 0.634E-03 0.257E-02 -.130E+00
0.269E+02 0.627E+02 -.243E+04 -.266E+02 -.631E+02 0.243E+04 -.332E+00 0.341E+00 0.116E+01 0.219E-02 0.638E-03 -.393E-01
0.366E+02 0.629E+02 -.260E+04 -.366E+02 -.630E+02 0.260E+04 -.432E-01 0.317E-01 0.106E+01 0.654E-03 0.103E-02 -.383E-01
0.782E+02 0.511E+02 -.253E+04 -.786E+02 -.518E+02 0.253E+04 0.282E+00 0.645E+00 0.134E+01 -.512E-04 0.742E-04 -.408E-01
-.567E+01 0.837E+02 -.256E+04 0.567E+01 -.836E+02 0.256E+04 0.198E-01 -.518E-01 0.764E+00 0.857E-03 0.228E-02 -.382E-01
0.368E+02 -.801E+02 -.242E+04 -.365E+02 0.804E+02 0.241E+04 -.312E+00 -.330E+00 0.195E+01 0.146E-02 -.108E-02 -.364E-01
0.193E+02 -.251E+02 -.260E+04 -.194E+02 0.255E+02 0.260E+04 0.101E+00 -.331E+00 0.102E+01 0.137E-04 0.809E-03 -.384E-01
0.530E+02 -.178E+02 -.258E+04 -.536E+02 0.179E+02 0.258E+04 0.585E+00 -.855E-01 0.136E+01 -.648E-03 -.116E-02 -.399E-01
0.844E+01 0.822E+01 -.263E+04 -.848E+01 -.816E+01 0.263E+04 0.322E-01 -.590E-01 0.101E+01 -.111E-03 -.186E-04 -.379E-01
0.881E+01 0.117E+02 -.263E+04 -.879E+01 -.117E+02 0.263E+04 -.453E-01 -.130E-01 0.997E+00 -.659E-03 0.927E-03 -.387E-01
-.210E+02 0.128E+02 -.261E+04 0.209E+02 -.128E+02 0.261E+04 0.713E-01 0.232E-01 0.995E+00 -.186E-02 -.105E-03 -.395E-01
-.391E+02 0.243E+02 -.261E+04 0.391E+02 -.243E+02 0.261E+04 0.300E-02 -.214E-01 0.960E+00 -.871E-03 0.237E-02 -.390E-01
-.906E+02 0.247E+02 -.250E+04 0.905E+02 -.249E+02 0.250E+04 0.121E+00 0.133E+00 0.133E+00 -.305E-03 0.482E-03 -.385E-01
-.201E+02 -.394E+02 -.262E+04 0.200E+02 0.393E+02 0.261E+04 0.401E-01 0.445E-01 0.104E+01 -.383E-03 -.139E-02 -.382E-01
-.438E+02 -.884E+02 -.247E+04 0.442E+02 0.882E+02 0.247E+04 -.405E+00 0.278E+00 0.332E-01 0.766E-03 -.213E-02 -.385E-01
-.770E+01 -.682E+02 -.259E+04 0.789E+01 0.684E+02 0.259E+04 -.189E+00 -.248E+00 0.978E+00 0.465E-03 -.612E-03 -.383E-01
-.554E+02 -.355E+02 -.259E+04 0.554E+02 0.355E+02 0.259E+04 0.596E-02 0.257E-01 0.101E+01 -.163E-02 -.204E-02 -.384E-01
-.210E+02 0.306E+02 -.230E+03 0.211E+02 -.312E+02 0.224E+03 -.168E+00 0.522E+00 0.664E+01 0.241E-04 -.107E-04 0.323E-02
-.151E+02 -.144E+02 -.229E+03 0.150E+02 0.138E+02 0.222E+03 0.177E+00 0.824E+00 0.720E+01 0.116E-03 -.115E-03 0.314E-02
-.219E+01 0.407E+02 -.319E+03 0.594E+01 -.463E+02 0.321E+03 -.370E+01 0.554E+01 -.234E+01 0.331E-03 -.467E-03 0.358E-02
-.129E+02 -.899E+02 -.346E+03 0.160E+02 0.975E+02 0.350E+03 -.295E+01 -.721E+01 -.354E+01 0.248E-03 0.533E-03 0.380E-02
-.144E+03 -.268E+03 -.177E+04 0.158E+03 0.302E+03 0.179E+04 -.145E+02 -.344E+02 -.189E+02 0.755E-03 0.207E-03 0.215E-01
0.170E+03 -.612E+02 -.188E+04 -.206E+03 0.520E+02 0.186E+04 0.363E+02 0.931E+01 0.152E+02 -.639E-03 -.809E-03 0.215E-01
-.204E+03 0.236E+03 -.176E+04 0.227E+03 -.262E+03 0.178E+04 -.230E+02 0.265E+02 -.223E+02 0.531E-03 -.351E-03 0.217E-01
0.267E+03 0.140E+03 -.174E+04 -.309E+03 -.156E+03 0.173E+04 0.417E+02 0.162E+02 0.114E+02 0.135E-03 -.840E-03 0.221E-01
-.611E+02 -.196E+02 -.191E+04 0.576E+02 0.201E+02 0.193E+04 0.410E+01 -.511E+00 -.177E+02 0.516E-03 -.125E-03 0.224E-01
-----------------------------------------------------------------------------------------------
-.379E+02 -.169E+02 0.314E+02 -.654E-12 -.277E-12 -.341E-11 0.379E+02 0.169E+02 -.261E+02 0.186E-02 -.215E-02 -.527E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96005 6.34591 0.05041 -0.001535 0.001276 0.008468
9.57538 8.74810 0.04995 0.000224 0.004395 0.002053
8.19016 6.34665 0.05750 -0.001953 0.004028 0.031242
6.80356 8.74764 0.05764 -0.003301 -0.002150 0.035365
12.34501 3.94528 0.05032 -0.001109 0.002426 -0.001522
10.96081 1.54739 0.04963 0.000876 -0.000191 0.014912
9.57653 3.94578 0.05187 -0.003213 0.005272 0.018608
2.64460 1.54658 0.04653 0.002642 0.003189 -0.007543
15.11865 8.74781 0.05809 0.006850 -0.000150 0.037930
13.73097 6.34689 0.05466 0.003101 0.007667 0.010887
12.34527 8.74715 0.05445 0.000717 0.004761 0.013808
5.41792 6.34657 0.05469 0.002853 0.003064 0.040141
8.19008 1.54628 0.05145 -0.001427 0.003544 0.015865
6.80437 3.94595 0.05847 0.002838 0.006704 0.029943
5.41677 1.54532 0.05501 0.003357 0.001813 0.010273
4.03086 3.94463 0.05502 0.006529 0.004973 0.007280
12.34607 7.14483 2.35039 -0.002874 -0.003534 -0.048165
10.95955 4.74313 2.35103 -0.013216 -0.003637 -0.035343
9.57259 7.14824 2.34997 -0.001549 -0.003620 -0.037441
13.73506 4.74511 2.34721 -0.020729 -0.004572 -0.068912
10.95959 9.54481 2.35306 -0.001226 -0.007572 -0.040399
4.03345 2.34447 2.35081 -0.013973 -0.011964 -0.064314
8.18977 9.54578 2.34582 -0.001040 -0.011130 -0.032784
12.34695 2.34194 2.34741 -0.022542 -0.017077 -0.055654
8.18259 4.74807 2.35964 0.016008 0.000902 -0.030494
6.79739 7.14044 2.36545 0.005295 0.012027 -0.001193
5.41650 4.74610 2.36109 0.006176 -0.002013 -0.055684
15.12210 7.14123 2.36046 -0.002275 0.011899 -0.022683
9.57390 2.34391 2.35113 0.009744 -0.015395 -0.042084
13.73055 9.54291 2.35142 0.001276 0.001576 -0.031817
6.79971 2.34476 2.35372 0.018422 -0.013011 -0.047492
16.50427 9.53503 2.35984 0.001082 -0.007693 -0.016299
5.42056 3.13762 4.61119 0.005249 -0.024817 -0.052107
4.02699 5.53643 4.60888 -0.004298 -0.014567 -0.006818
2.63759 3.13664 4.59595 -0.044290 -0.022144 -0.066141
12.34045 5.53304 4.59871 -0.019392 -0.008688 -0.040539
6.80571 0.74069 4.60625 0.005801 -0.002263 -0.012918
10.95731 7.93509 4.60527 0.003074 -0.002740 -0.019950
4.02774 0.73799 4.60335 -0.005440 -0.002728 -0.018385
13.72987 7.94218 4.60604 -0.007203 0.003569 -0.016306
9.57135 5.53301 4.60971 -0.016411 0.009219 -0.005830
8.19216 3.14156 4.60945 0.011715 -0.005134 -0.025276
6.79527 5.54234 4.63485 0.002209 -0.030812 0.003240
10.95534 3.13766 4.61251 -0.007689 -0.016187 -0.020724
8.18820 7.93921 4.60861 -0.000208 -0.007497 0.003818
1.25369 0.73707 4.60158 -0.011084 -0.026712 -0.008872
5.41672 7.91754 4.64793 -0.012134 0.004951 0.020875
9.57559 0.73973 4.60224 0.012822 -0.019035 -0.009021
6.81236 3.90531 6.90546 0.000396 -0.041786 0.031063
5.41513 1.52199 6.90076 -0.004907 -0.037308 0.034861
4.01022 3.89468 6.86861 -0.036670 -0.030470 -0.009430
8.18487 1.52830 6.91174 0.010906 -0.014192 0.036442
5.39654 6.30390 6.94182 0.035716 -0.001175 -0.044688
15.10487 8.74654 6.89653 -0.011461 -0.007944 0.060542
13.69933 6.33314 6.87545 -0.022850 -0.014544 0.007903
12.33760 8.73437 6.89934 -0.006437 0.000345 0.030736
2.64050 1.52494 6.89945 -0.023813 -0.031140 0.025979
12.33605 3.92564 6.90183 -0.017767 -0.005622 0.036396
10.95661 1.53047 6.90338 -0.004497 -0.004680 0.045337
9.57245 3.92547 6.93109 -0.007975 -0.009643 0.077062
9.57038 8.72748 6.89932 -0.010577 -0.011261 0.034510
8.19905 6.32517 6.91735 -0.002578 0.029197 -0.064559
6.80879 8.73841 6.90294 -0.000471 -0.011726 0.059262
10.95376 6.32718 6.90287 -0.026123 0.000824 0.038057
8.79368 3.22390 9.22576 -0.034150 -0.058185 0.580460
8.33342 5.60970 9.06930 0.063505 0.163105 -0.713841
5.61904 5.13086 9.42404 0.054977 0.017800 0.151110
5.41419 6.70234 9.48935 0.142604 0.319654 0.356995
8.37548 5.74767 10.05446 -0.231411 -0.257985 0.685827
5.06005 5.89899 9.08024 -0.106115 0.075742 -0.087619
8.79519 3.26565 10.24862 0.478712 -0.124976 -0.763669
6.49818 4.07398 10.30550 -0.705783 0.231736 -0.450642
7.83563 4.40971 10.81588 0.558018 0.014011 0.479908
-----------------------------------------------------------------------------------
total drift: 0.000448 -0.000275 0.018717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6784624545 eV
energy without entropy= -455.6783123472 energy(sigma->0) = -455.67841242
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.213 7.202 7.790
5 0.375 0.213 7.204 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.213 7.201 7.790
10 0.375 0.213 7.203 7.790
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 0.213 7.202 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.196 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.833
25 0.364 0.272 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.194 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 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 7.198 7.837
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.201 7.839
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.199 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.216 7.806
50 0.376 0.216 7.203 7.795
51 0.376 0.215 7.216 7.807
52 0.377 0.219 7.203 7.798
53 0.358 0.245 7.166 7.770
54 0.375 0.214 7.210 7.799
55 0.374 0.213 7.213 7.800
56 0.377 0.216 7.202 7.794
57 0.376 0.217 7.201 7.794
58 0.376 0.215 7.203 7.794
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 7.819
63 0.374 0.213 7.209 7.797
64 0.376 0.217 7.202 7.794
65 1.096 0.592 0.310 1.998
66 1.149 0.667 0.341 2.157
67 1.118 0.707 0.334 2.159
68 1.181 0.636 0.358 2.175
69 0.151 0.632 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.150 0.634 0.000 0.784
72 0.152 0.632 0.000 0.784
73 0.516 0.677 0.103 1.296
--------------------------------------------------
tot 29.35 21.46 462.29 513.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 -0.000
66 0.000 0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5644.054
User time (sec): 4575.530
System time (sec): 1068.524
Elapsed time (sec): 5654.199
Maximum memory used (kb): 214984.
Average memory used (kb): N/A
Minor page faults: 181163
Major page faults: 0
Voluntary context switches: 3486