iterations/neb0_image05_iter31_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 21:22:40
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 7 2.77 2 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 8 2.77 12 2.77 2 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 20 2.80 24 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 2.80
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 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 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 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 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 2.77 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 17 2.77 24 2.77 44 2.77 20 2.78 25 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 25 2.77 17 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 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 38 2.77 23 2.77 22 2.77 30 2.77 17 2.77
31 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 23 2.77 20 2.77 27 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 46 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 20 2.78 44 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 2.77 27 2.77 19 2.77 31 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 23 2.78
47 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 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 48 2.77 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 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77
28 2.78 9 2.79 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 21 2.77 27 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
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 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77
34 2.77 35 2.79 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 44 2.77 17 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.76 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 33 2.77 46 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 2.77 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 44 2.77 18 2.77 36 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.77 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 41 2.78 26 2.78 42 2.78 27 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 48 2.77 36 2.77 29 2.77 41 2.77 35 2.77 46 2.77 18 2.77
24 2.78 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 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 53 2.80 32 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 46 2.76 29 2.77 44 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.80
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 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 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.656 0.239- 68 2.60 67 2.76 51 2.78 49 2.79 55 2.79 43 2.80 62 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 63 2.79 40 2.79 55 2.79 48 2.80
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 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 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 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.81
44 2.81 41 2.83
61 0.409 0.909 0.238- 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 2.25 64 2.75 61 2.77 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.80
53 2.81
64 0.658 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 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 0.99 66 2.45 60 2.54
66 0.459 0.585 0.311- 69 1.03 62 2.25 65 2.45
67 0.240 0.534 0.325- 70 1.02 68 1.60 53 2.76
68 0.139 0.699 0.327- 70 0.98 67 1.60 53 2.60
69 0.456 0.598 0.347- 66 1.03
70 0.149 0.615 0.312- 68 0.98 67 1.02
71 0.624 0.340 0.352- 65 0.99
72 0.373 0.425 0.355-
73 0.478 0.459 0.373-
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)
0.658110310 0.660949670 0.001717640
0.408126440 0.911155600 0.001691880
0.408234830 0.661039990 0.001999870
0.158141870 0.911077280 0.002010330
0.908041070 0.410929010 0.001702380
0.908073120 0.161183540 0.001699230
0.658298620 0.410994170 0.001783110
0.158018220 0.161113930 0.001557480
0.908157970 0.911104200 0.002031020
0.907987360 0.661081210 0.001871490
0.658005620 0.911056290 0.001867710
0.158210560 0.661026360 0.001912460
0.658208290 0.161081210 0.001764810
0.408267160 0.411019310 0.002033720
0.408133670 0.160971130 0.001883480
0.158192220 0.410870080 0.001880330
0.741531510 0.744130680 0.080828670
0.741503850 0.493992060 0.080868590
0.491188710 0.744493780 0.080829920
0.991717830 0.494194710 0.080685740
0.491507390 0.994075410 0.080933800
0.241719250 0.244140410 0.080821210
0.241635900 0.994168140 0.080685950
0.991686180 0.243851520 0.080716170
0.490850810 0.494538990 0.081178870
0.241275890 0.743732500 0.081423000
0.241450450 0.494310020 0.081193370
0.992087250 0.743817470 0.081217260
0.741566610 0.244068180 0.080862290
0.741530620 0.993907390 0.080887390
0.491315540 0.244169750 0.080947760
0.992155280 0.993021950 0.081208770
0.325626810 0.326688880 0.158649070
0.074930490 0.576567140 0.158625360
0.074456770 0.326596990 0.158107300
0.824899260 0.576246700 0.158241080
0.575333890 0.077158090 0.158543540
0.575136860 0.826439890 0.158498010
0.324870240 0.076867040 0.158433850
0.824791330 0.827219230 0.158531480
0.575121720 0.576310990 0.158677330
0.575410550 0.327180550 0.158635800
0.324384140 0.577136250 0.159555330
0.824756770 0.326750090 0.158754990
0.325162040 0.826854830 0.158650850
0.074734600 0.076674740 0.158384460
0.076265610 0.824598450 0.160058150
0.825277790 0.076974870 0.158411780
0.411199230 0.406558200 0.237706950
0.409256610 0.158400160 0.237569150
0.158864280 0.405457240 0.236359920
0.658739670 0.159146610 0.237953330
0.158667950 0.656437770 0.238868880
0.906946170 0.910929510 0.237463230
0.905798210 0.659552130 0.236641540
0.657964010 0.909719950 0.237509530
0.158760200 0.158717780 0.237511510
0.908205060 0.408851340 0.237609540
0.908550790 0.159407100 0.237668330
0.658982980 0.408832010 0.238670650
0.408739610 0.908935650 0.237512650
0.410088700 0.658846690 0.238034920
0.159123970 0.910059650 0.237679430
0.658428570 0.658987490 0.237640680
0.625222380 0.335362080 0.318080070
0.459251100 0.584959640 0.311386930
0.239697180 0.533998840 0.324598500
0.138672300 0.698878600 0.327114430
0.455512650 0.597729540 0.346685600
0.148730620 0.614892450 0.312396820
0.624077170 0.339868770 0.352129320
0.372553640 0.424998500 0.354643520
0.478041830 0.459261040 0.372891830
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)
0.65811031 0.66094967 0.00171764
0.40812644 0.91115560 0.00169188
0.40823483 0.66103999 0.00199987
0.15814187 0.91107728 0.00201033
0.90804107 0.41092901 0.00170238
0.90807312 0.16118354 0.00169923
0.65829862 0.41099417 0.00178311
0.15801822 0.16111393 0.00155748
0.90815797 0.91110420 0.00203102
0.90798736 0.66108121 0.00187149
0.65800562 0.91105629 0.00186771
0.15821056 0.66102636 0.00191246
0.65820829 0.16108121 0.00176481
0.40826716 0.41101931 0.00203372
0.40813367 0.16097113 0.00188348
0.15819222 0.41087008 0.00188033
0.74153151 0.74413068 0.08082867
0.74150385 0.49399206 0.08086859
0.49118871 0.74449378 0.08082992
0.99171783 0.49419471 0.08068574
0.49150739 0.99407541 0.08093380
0.24171925 0.24414041 0.08082121
0.24163590 0.99416814 0.08068595
0.99168618 0.24385152 0.08071617
0.49085081 0.49453899 0.08117887
0.24127589 0.74373250 0.08142300
0.24145045 0.49431002 0.08119337
0.99208725 0.74381747 0.08121726
0.74156661 0.24406818 0.08086229
0.74153062 0.99390739 0.08088739
0.49131554 0.24416975 0.08094776
0.99215528 0.99302195 0.08120877
0.32562681 0.32668888 0.15864907
0.07493049 0.57656714 0.15862536
0.07445677 0.32659699 0.15810730
0.82489926 0.57624670 0.15824108
0.57533389 0.07715809 0.15854354
0.57513686 0.82643989 0.15849801
0.32487024 0.07686704 0.15843385
0.82479133 0.82721923 0.15853148
0.57512172 0.57631099 0.15867733
0.57541055 0.32718055 0.15863580
0.32438414 0.57713625 0.15955533
0.82475677 0.32675009 0.15875499
0.32516204 0.82685483 0.15865085
0.07473460 0.07667474 0.15838446
0.07626561 0.82459845 0.16005815
0.82527779 0.07697487 0.15841178
0.41119923 0.40655820 0.23770695
0.40925661 0.15840016 0.23756915
0.15886428 0.40545724 0.23635992
0.65873967 0.15914661 0.23795333
0.15866795 0.65643777 0.23886888
0.90694617 0.91092951 0.23746323
0.90579821 0.65955213 0.23664154
0.65796401 0.90971995 0.23750953
0.15876020 0.15871778 0.23751151
0.90820506 0.40885134 0.23760954
0.90855079 0.15940710 0.23766833
0.65898298 0.40883201 0.23867065
0.40873961 0.90893565 0.23751265
0.41008870 0.65884669 0.23803492
0.15912397 0.91005965 0.23767943
0.65842857 0.65898749 0.23764068
0.62522238 0.33536208 0.31808007
0.45925110 0.58495964 0.31138693
0.23969718 0.53399884 0.32459850
0.13867230 0.69887860 0.32711443
0.45551265 0.59772954 0.34668560
0.14873062 0.61489245 0.31239682
0.62407717 0.33986877 0.35212932
0.37255364 0.42499850 0.35464352
0.47804183 0.45926104 0.37289183
position of ions in cartesian coordinates (Angst):
10.96034266 6.34613202 0.04990159
9.57580062 8.74849325 0.04915320
8.19049929 6.34699923 0.05810105
6.80381294 8.74774126 0.05840494
12.34532291 3.94554966 0.04945825
10.96122706 1.54760955 0.04936673
9.57681496 3.94617530 0.05180365
2.64505874 1.54694119 0.04524855
15.11931444 8.74799973 0.05900603
13.73143330 6.34739500 0.05437130
12.34563517 8.74753972 0.05426148
5.41843007 6.34686836 0.05556158
8.19043382 1.54662703 0.05127199
6.80488094 3.94641668 0.05908447
5.41727171 1.54557009 0.05471964
4.03149825 3.94498384 0.05462812
12.34633468 7.14479748 2.34826792
10.95939743 4.74308252 2.34942770
9.57282233 7.14828379 2.34830424
13.73461777 4.74502827 2.34411546
10.95989845 9.54465079 2.35132221
4.03329658 2.34412292 2.34805119
8.19011268 9.54554114 2.34412156
12.34650226 2.34134914 2.34499953
8.18346453 4.74833389 2.35844208
6.79784418 7.14097434 2.36553465
5.41711880 4.74613543 2.35886334
15.12248444 7.14179018 2.35955740
9.57465305 2.34342940 2.34924467
13.73094917 9.54303754 2.34997388
6.80070792 2.34440463 2.35172778
16.50469091 9.53453595 2.35931075
5.42117437 3.13671503 4.60913835
4.02691705 5.53593012 4.60844951
2.63596828 3.13583274 4.59339862
12.33996823 5.53285341 4.59728525
6.80639027 0.74083617 4.60607245
10.95781099 7.93509231 4.60474969
4.02791182 0.73804165 4.60288569
13.73002495 7.94257518 4.60572207
9.57106642 5.53347069 4.60995937
8.19322685 3.14143581 4.60875282
6.79573914 5.54139445 4.63546739
10.95531682 3.13730274 4.61221558
8.18866576 7.93907638 4.60919006
1.25361740 0.73619527 4.60145079
5.41666821 7.91741166 4.65007552
9.57647721 0.73907698 4.60224450
6.81265857 3.90358317 6.90596055
5.41546959 1.52088483 6.90195713
4.00894351 3.89301227 6.86682608
8.18560082 1.52805190 6.91311848
5.39806449 6.30281085 6.93971742
15.10491095 8.74632244 6.89887989
13.69868604 6.33271349 6.87500782
12.33776591 8.73470880 6.90022502
2.64000206 1.52393447 6.90028254
12.33562359 3.92560084 6.90313055
10.95667533 1.53055300 6.90483854
9.57241657 3.92541524 6.93395836
9.57029260 8.72717832 6.90031566
8.19889452 6.32594018 6.91548887
6.80906020 8.73797045 6.90516103
10.95299393 6.32729208 6.90403525
8.79083944 3.21999107 9.24099365
8.33436398 5.61651101 9.04654178
5.61769341 5.12720906 9.43036977
5.41164331 6.71030800 9.50346361
8.36370545 5.73912167 10.07205333
5.05758598 5.90391196 9.07588152
8.80312522 3.26326221 10.23020653
6.48642169 4.08063838 10.30325011
7.84589116 4.40961139 10.83340755
--------------------------------------------------------------------------------------------------------
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 4538 (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) : 0.4233280E+04 (-0.2539425E+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] -14250.991137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750317
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407406.38236917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43848716
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00273044
eigenvalues EBANDS = 2477.42826309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.27970445 eV
energy without entropy = 4233.28243489 energy(sigma->0) = 4233.28061459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4337453E+04 (-0.3935123E+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] -14250.991137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750317
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407406.38236917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43848716
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00282620
eigenvalues EBANDS = -1860.02438368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.17303808 eV
energy without entropy = -104.17021188 energy(sigma->0) = -104.17209602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3225933E+03 (-0.3020297E+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] -14250.991137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750317
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407406.38236917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43848716
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01013701
eigenvalues EBANDS = -2182.63068651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76637769 eV
energy without entropy = -426.77651471 energy(sigma->0) = -426.76975670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8481500E+01 (-0.8374697E+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] -14250.991137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750317
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407406.38236917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43848716
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01366049
eigenvalues EBANDS = -2191.11571043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24787814 eV
energy without entropy = -435.26153863 energy(sigma->0) = -435.25243164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3042367E+00 (-0.3031619E+00)
number of electron 674.0000010 magnetization 69.7890915
augmentation part 188.6843002 magnetization 54.5868690
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.991137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99390E+01 rms(broyden)= 0.99386E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750317
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407406.38236917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43848716
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01392137
eigenvalues EBANDS = -2191.42020803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.55211486 eV
energy without entropy = -435.56603622 energy(sigma->0) = -435.55675531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.5640999E+02 (-0.1140270E+02)
number of electron 674.0000010 magnetization 66.4023021
augmentation part 198.5176759 magnetization 48.1310319
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.000007 electrons x Angstroem
Tr[quadrupol] -14241.981862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.000055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67392E+01 rms(broyden)= 0.67390E+01
rms(prec ) = 0.69184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65243776
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406679.08693878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64261110
PAW double counting = 52078.34889420 -50369.63498434
entropy T*S EENTRO = 0.00084665
eigenvalues EBANDS = -2779.35361872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.14212520 eV
energy without entropy = -379.14297185 energy(sigma->0) = -379.14240741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9850
total energy-change (2. order) :-0.1126008E+03 (-0.1529694E+02)
number of electron 674.0000010 magnetization 63.2651986
augmentation part 194.6569992 magnetization 52.4902917
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.295570 electrons x Angstroem
Tr[quadrupol] -14267.659088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002556 eV
added-field ion interaction 6.747573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88596E+01 rms(broyden)= 0.88594E+01
rms(prec ) = 0.98413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
1.4264 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39740003
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407514.06007244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16021806
PAW double counting = 57292.90473921 -55630.76100340
entropy T*S EENTRO = -0.00906379
eigenvalues EBANDS = -2003.66372164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.74287704 eV
energy without entropy = -491.73381324 energy(sigma->0) = -491.73985577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1112554E+03 (-0.5664840E+01)
number of electron 674.0000011 magnetization 60.9820750
augmentation part 201.5814592 magnetization 45.9172906
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.605081 electrons x Angstroem
Tr[quadrupol] -14252.004207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010711 eV
added-field ion interaction -4.786742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27033E+01 rms(broyden)= 0.27031E+01
rms(prec ) = 0.31670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
1.9481 0.6511 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85492981
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406881.37637127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.33689729
PAW double counting = 60497.71955973 -58870.47172494
entropy T*S EENTRO = -0.00875037
eigenvalues EBANDS = -2483.83064418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.48747699 eV
energy without entropy = -380.47872662 energy(sigma->0) = -380.48456020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1369553E+03 (-0.4196674E+01)
number of electron 674.0000010 magnetization 59.3563732
augmentation part 196.9799248 magnetization 47.1765725
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.014860 electrons x Angstroem
Tr[quadrupol] -14256.614448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.265912 eV
added-field ion interaction 23.850295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88820E+01 rms(broyden)= 0.88818E+01
rms(prec ) = 0.12315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
2.1486 0.7338 0.3181 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.23676652
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406967.81915648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48858375
PAW double counting = 61392.60668947 -59768.81039375
entropy T*S EENTRO = 0.00365922
eigenvalues EBANDS = -2559.43755307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.44277741 eV
energy without entropy = -517.44643663 energy(sigma->0) = -517.44399715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) : 0.1402221E+03 (-0.2366380E+01)
number of electron 674.0000010 magnetization 58.2245183
augmentation part 201.2826385 magnetization 41.6016639
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.672228 electrons x Angstroem
Tr[quadrupol] -14254.641132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013220 eV
added-field ion interaction -5.317938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24204E+01 rms(broyden)= 0.24199E+01
rms(prec ) = 0.26421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.1413 0.7219 0.5418 0.2877 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32122547
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406979.18100903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25885640
PAW double counting = 62065.14574468 -60447.68903144
entropy T*S EENTRO = 0.00167625
eigenvalues EBANDS = -2375.36676735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.22067809 eV
energy without entropy = -377.22235434 energy(sigma->0) = -377.22123684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.1425865E+01 (-0.5571719E+00)
number of electron 674.0000011 magnetization 56.9718219
augmentation part 201.0921758 magnetization 40.0606350
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.169567 electrons x Angstroem
Tr[quadrupol] -14254.781982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000841 eV
added-field ion interaction -4.882886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13711E+01 rms(broyden)= 0.13710E+01
rms(prec ) = 0.14944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.0228 0.7979 0.7979 0.3210 0.2807 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76865558
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406986.25870274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.66399593
PAW double counting = 62101.77367836 -60483.27984350
entropy T*S EENTRO = 0.00394192
eigenvalues EBANDS = -2365.75516588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79481338 eV
energy without entropy = -375.79875531 energy(sigma->0) = -375.79612736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.4996112E+01 (-0.2703895E+00)
number of electron 674.0000010 magnetization 55.8212472
augmentation part 200.9178623 magnetization 39.8646426
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.194591 electrons x Angstroem
Tr[quadrupol] -14254.146407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -3.861745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14340E+01 rms(broyden)= 0.14340E+01
rms(prec ) = 0.15189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.0161 0.8490 0.8490 0.4934 0.2792 0.2792 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78953046
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406974.63555041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81523159
PAW double counting = 61877.80111377 -60255.57751725
entropy T*S EENTRO = -0.00785767
eigenvalues EBANDS = -2384.26450281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.79092539 eV
energy without entropy = -380.78306772 energy(sigma->0) = -380.78830617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.1159070E+01 (-0.9805585E-01)
number of electron 674.0000010 magnetization 53.2772245
augmentation part 200.7343324 magnetization 37.2120507
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.271955 electrons x Angstroem
Tr[quadrupol] -14253.927462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002164 eV
added-field ion interaction -13.511155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.12527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.1162 0.9893 0.7756 0.7756 0.3217 0.3217 0.1122 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13906408
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406990.78930370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.81695428
PAW double counting = 61900.59706511 -60278.05906658
entropy T*S EENTRO = -0.00373967
eigenvalues EBANDS = -2358.93959561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94999514 eV
energy without entropy = -381.94625547 energy(sigma->0) = -381.94874858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) :-0.1841973E+01 (-0.4274833E-01)
number of electron 674.0000010 magnetization 49.9672573
augmentation part 200.5703488 magnetization 34.1254117
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.176058 electrons x Angstroem
Tr[quadrupol] -14255.775229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction -4.019224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82921E+00 rms(broyden)= 0.82919E+00
rms(prec ) = 0.84706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.1426 1.0903 1.0903 0.7082 0.6501 0.3137 0.3137 0.1123 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63225200
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407040.10587373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04198997
PAW double counting = 62089.90286153 -60469.07669783
entropy T*S EENTRO = -0.01190574
eigenvalues EBANDS = -2317.46322160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.79196847 eV
energy without entropy = -383.78006273 energy(sigma->0) = -383.78799989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.4875193E+01 (-0.1060577E+00)
number of electron 674.0000010 magnetization 46.1623147
augmentation part 200.3954551 magnetization 30.6122694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.220132 electrons x Angstroem
Tr[quadrupol] -14256.741938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -12.250117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79193E+00 rms(broyden)= 0.79190E+00
rms(prec ) = 0.83002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
2.1169 1.5641 1.1821 0.6738 0.6738 0.1123 0.3430 0.3056 0.3056 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40084880
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407086.18027136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.89719180
PAW double counting = 62045.52217208 -60424.43996203
entropy T*S EENTRO = -0.00772062
eigenvalues EBANDS = -2265.14804749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.66716188 eV
energy without entropy = -388.65944126 energy(sigma->0) = -388.66458834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11776
total energy-change (2. order) :-0.4933008E+01 (-0.1611923E+00)
number of electron 674.0000010 magnetization 41.4300315
augmentation part 200.1989917 magnetization 27.1387203
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.238106 electrons x Angstroem
Tr[quadrupol] -14257.727065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001659 eV
added-field ion interaction -16.092011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71727E+00 rms(broyden)= 0.71725E+00
rms(prec ) = 0.76137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
2.4106 2.4106 0.9526 0.7932 0.7932 0.6444 0.1123 0.3116 0.3116 0.2114
0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.55871367
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407124.23113700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06079308
PAW double counting = 61923.17157924 -60301.43494489
entropy T*S EENTRO = -0.00669308
eigenvalues EBANDS = -2226.00710800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60017004 eV
energy without entropy = -393.59347696 energy(sigma->0) = -393.59793901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12229
total energy-change (2. order) :-0.5859778E+01 (-0.2411299E+00)
number of electron 674.0000010 magnetization 36.1114676
augmentation part 200.1014756 magnetization 23.2780047
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.164471 electrons x Angstroem
Tr[quadrupol] -14258.727372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction -11.606248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68372E+00 rms(broyden)= 0.68371E+00
rms(prec ) = 0.72299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
3.3953 2.6126 0.8938 0.8938 0.7756 0.7756 0.1123 0.3202 0.3202 0.3291
0.2125 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.04534381
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407140.50212622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.46491117
PAW double counting = 61686.26611883 -60063.06544154
entropy T*S EENTRO = -0.01174906
eigenvalues EBANDS = -2217.94563153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45994760 eV
energy without entropy = -399.44819854 energy(sigma->0) = -399.45603125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12362
total energy-change (2. order) :-0.5286301E+01 (-0.2644108E+00)
number of electron 674.0000010 magnetization 32.9582513
augmentation part 200.0987543 magnetization 22.1043397
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.096030 electrons x Angstroem
Tr[quadrupol] -14259.438217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction -6.490046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69638E+00 rms(broyden)= 0.69637E+00
rms(prec ) = 0.76644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
4.3689 2.4330 1.0042 1.0042 0.7106 0.7106 0.4415 0.1123 0.3288 0.3288
0.2865 0.2106 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.16206720
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407143.53165790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08221022
PAW double counting = 61485.16869547 -59860.70680529
entropy T*S EENTRO = -0.01186004
eigenvalues EBANDS = -2223.19752522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.74624862 eV
energy without entropy = -404.73438858 energy(sigma->0) = -404.74229527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.2862451E+01 (-0.9652940E-01)
number of electron 674.0000010 magnetization 30.1100772
augmentation part 200.0548919 magnetization 20.3260561
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.088108 electrons x Angstroem
Tr[quadrupol] -14259.691214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -5.691780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62592E+00 rms(broyden)= 0.62591E+00
rms(prec ) = 0.68500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
5.0385 2.3499 1.0818 1.0818 0.6974 0.6974 0.5643 0.1123 0.3866 0.3114
0.3114 0.2673 0.2107 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96037610
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407142.55701049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99199653
PAW double counting = 61457.37007958 -59832.81141285
entropy T*S EENTRO = -0.00852544
eigenvalues EBANDS = -2225.84282952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60869916 eV
energy without entropy = -407.60017372 energy(sigma->0) = -407.60585734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.2205035E+01 (-0.6804067E-01)
number of electron 674.0000010 magnetization 24.1825553
augmentation part 200.0170592 magnetization 15.2787128
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.095950 electrons x Angstroem
Tr[quadrupol] -14259.752084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -5.912080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50072E+00 rms(broyden)= 0.50072E+00
rms(prec ) = 0.53319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
7.5025 2.2043 1.3711 1.3711 0.8197 0.8197 0.7058 0.5338 0.1123 0.3117
0.3117 0.3316 0.2579 0.2121 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74003433
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407137.04531317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15350282
PAW double counting = 61479.65059822 -59855.43449495
entropy T*S EENTRO = -0.00984987
eigenvalues EBANDS = -2231.15683810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81373379 eV
energy without entropy = -409.80388391 energy(sigma->0) = -409.81045049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12736
total energy-change (2. order) :-0.3114739E+01 (-0.1766750E+00)
number of electron 674.0000010 magnetization 21.3106349
augmentation part 200.0501091 magnetization 14.9617440
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.089486 electrons x Angstroem
Tr[quadrupol] -14259.356139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -4.712825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51276E+00 rms(broyden)= 0.51274E+00
rms(prec ) = 0.53092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
8.3901 2.1982 1.4546 1.4546 0.8559 0.8559 0.6871 0.5545 0.1123 0.3388
0.3130 0.3130 0.2622 0.2414 0.2109 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93932422
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407103.42890782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36520088
PAW double counting = 61504.97500868 -59881.59656282
entropy T*S EENTRO = -0.03047612
eigenvalues EBANDS = -2265.44068640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92847244 eV
energy without entropy = -412.89799632 energy(sigma->0) = -412.91831373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.1110322E+01 (-0.2731508E-01)
number of electron 674.0000010 magnetization 20.5721276
augmentation part 200.0610691 magnetization 15.6994221
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.073014 electrons x Angstroem
Tr[quadrupol] -14259.066962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.627477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53296E+00 rms(broyden)= 0.53296E+00
rms(prec ) = 0.56018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
8.3350 2.1917 1.4536 1.4536 0.8520 0.8520 0.6906 0.5542 0.1123 0.3400
0.3141 0.3141 0.2659 0.2491 0.2114 0.1924 0.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02475004
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407083.58632188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20525586
PAW double counting = 61492.63515478 -59869.48048075
entropy T*S EENTRO = -0.02830882
eigenvalues EBANDS = -2286.09747079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03879464 eV
energy without entropy = -414.01048581 energy(sigma->0) = -414.02935836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4179670E+00 (-0.4125134E-02)
number of electron 674.0000010 magnetization 20.6057121
augmentation part 200.0670015 magnetization 16.1176493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.057251 electrons x Angstroem
Tr[quadrupol] -14259.056368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -2.331862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54456E+00 rms(broyden)= 0.54456E+00
rms(prec ) = 0.57662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
8.2202 2.1685 1.4630 1.4630 0.8478 0.8478 0.4716 0.6898 0.5548 0.3450
0.3193 0.3193 0.1123 0.2723 0.2523 0.2095 0.1964 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32042539
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407079.48334343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78840121
PAW double counting = 61480.67703093 -59857.48130594
entropy T*S EENTRO = -0.02538661
eigenvalues EBANDS = -2291.54121011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45676161 eV
energy without entropy = -414.43137500 energy(sigma->0) = -414.44829941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.1237541E-01 (-0.8309664E-03)
number of electron 674.0000010 magnetization 20.6108432
augmentation part 200.0679363 magnetization 16.1084501
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054055 electrons x Angstroem
Tr[quadrupol] -14259.070900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -2.040416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54448E+00 rms(broyden)= 0.54448E+00
rms(prec ) = 0.57769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
8.4601 2.1581 1.4996 1.4996 0.8520 0.8520 0.6556 0.6985 0.5530 0.3428
0.3223 0.3223 0.1123 0.2712 0.2545 0.2109 0.1922 0.1815 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61188154
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407079.61883203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77712092
PAW double counting = 61481.43422187 -59858.24535631
entropy T*S EENTRO = -0.02547526
eigenvalues EBANDS = -2291.69132469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46913703 eV
energy without entropy = -414.44366176 energy(sigma->0) = -414.46064527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.8409047E-02 (-0.6968987E-03)
number of electron 674.0000010 magnetization 20.8162494
augmentation part 200.0836622 magnetization 16.2964598
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059333 electrons x Angstroem
Tr[quadrupol] -14258.963075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.062641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54000E+00 rms(broyden)= 0.54000E+00
rms(prec ) = 0.55998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
8.3791 2.1599 1.5124 1.5124 1.0761 0.8574 0.8574 0.6881 0.5564 0.3130
0.3130 0.1123 0.3421 0.3143 0.3143 0.2644 0.2502 0.2110 0.1955 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58963884
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407075.33788985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614556
PAW double counting = 61479.38050899 -59856.16342463
entropy T*S EENTRO = -0.02654947
eigenvalues EBANDS = -2295.92778435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46072798 eV
energy without entropy = -414.43417851 energy(sigma->0) = -414.45187815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.5604395E-01 (-0.2038439E-03)
number of electron 674.0000010 magnetization 21.3975192
augmentation part 200.0856750 magnetization 16.7813869
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064590 electrons x Angstroem
Tr[quadrupol] -14258.938460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.438071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53809E+00 rms(broyden)= 0.53809E+00
rms(prec ) = 0.55584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
8.1897 1.9841 2.1278 1.5552 1.5552 0.8561 0.8561 0.6848 0.4910 0.4910
0.5520 0.1123 0.3333 0.3333 0.3450 0.2968 0.2575 0.2229 0.2229 0.2112
0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21419047
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407074.66838960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67065966
PAW double counting = 61478.10047427 -59854.85278631
entropy T*S EENTRO = -0.02739114
eigenvalues EBANDS = -2296.24215622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51677193 eV
energy without entropy = -414.48938079 energy(sigma->0) = -414.50764155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.5079347E-02 (-0.3631709E-03)
number of electron 674.0000010 magnetization 24.8194908
augmentation part 200.0895472 magnetization 19.9097299
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.068190 electrons x Angstroem
Tr[quadrupol] -14258.891254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -2.777426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53627E+00 rms(broyden)= 0.53627E+00
rms(prec ) = 0.55278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
7.8547 4.2611 2.1085 1.5833 1.5833 0.8347 0.8347 0.7416 0.7416 0.7358
0.5485 0.4055 0.4055 0.1123 0.3231 0.2987 0.2987 0.2559 0.2222 0.2222
0.1935 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87482150
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407073.54381881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65379896
PAW double counting = 61481.22856427 -59857.97227531
entropy T*S EENTRO = -0.02924956
eigenvalues EBANDS = -2297.02231928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52185128 eV
energy without entropy = -414.49260172 energy(sigma->0) = -414.51210143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16102
total energy-change (2. order) : 0.7783271E-01 (-0.6985909E-02)
number of electron 674.0000010 magnetization 28.7467175
augmentation part 200.1277593 magnetization 21.9366571
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.058344 electrons x Angstroem
Tr[quadrupol] -14258.589771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -2.376410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53151E+00 rms(broyden)= 0.53150E+00
rms(prec ) = 0.54264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
7.6518 6.1177 2.1174 1.5593 1.5593 0.8422 0.8422 0.8263 0.8263 0.7721
0.5526 0.4892 0.4086 0.1123 0.3501 0.3078 0.3078 0.2536 0.2358 0.2358
0.1935 0.2192 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27587315
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407063.17583943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80624860
PAW double counting = 61477.21801033 -59853.74185865
entropy T*S EENTRO = -0.02669229
eigenvalues EBANDS = -2308.08838722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44401857 eV
energy without entropy = -414.41732627 energy(sigma->0) = -414.43512114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16420
total energy-change (2. order) : 0.3194416E+00 (-0.8375063E-02)
number of electron 674.0000010 magnetization 31.9246637
augmentation part 200.1545072 magnetization 23.2690668
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.062912 electrons x Angstroem
Tr[quadrupol] -14258.119235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.562470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59043E+00 rms(broyden)= 0.59042E+00
rms(prec ) = 0.59657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
7.7111 7.3124 2.0958 1.5577 1.5577 0.9336 0.9336 0.8359 0.8359 0.7127
0.5752 0.4991 0.4467 0.1123 0.3633 0.3104 0.3104 0.2512 0.2512 0.2473
0.2181 0.2098 0.1933 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08979774
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407049.00171948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34193210
PAW double counting = 61476.31743536 -59852.57865088
entropy T*S EENTRO = -0.01228963
eigenvalues EBANDS = -2322.56970907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12457692 eV
energy without entropy = -414.11228729 energy(sigma->0) = -414.12048038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14938
total energy-change (2. order) : 0.2493174E+00 (-0.4300236E-02)
number of electron 674.0000010 magnetization 26.8012788
augmentation part 200.1592493 magnetization 17.2745963
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.075558 electrons x Angstroem
Tr[quadrupol] -14257.744962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -3.077522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69748E+00 rms(broyden)= 0.69748E+00
rms(prec ) = 0.70428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
8.4397 5.1066 2.0832 1.5619 1.5619 0.6593 0.8492 0.8492 0.8126 0.8126
0.8209 0.5948 0.5948 0.3967 0.3967 0.1123 0.3086 0.3086 0.2798 0.2607
0.2238 0.2238 0.2107 0.1934 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57469403
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407038.58362011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81074230
PAW double counting = 61493.65628252 -59869.86542685
entropy T*S EENTRO = -0.00756417
eigenvalues EBANDS = -2332.74899416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87525950 eV
energy without entropy = -413.86769532 energy(sigma->0) = -413.87273811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15808
total energy-change (2. order) :-0.5933585E+00 (-0.7861001E-02)
number of electron 674.0000010 magnetization 18.2402412
augmentation part 200.1294893 magnetization 10.2460495
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.073726 electrons x Angstroem
Tr[quadrupol] -14258.008804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -3.002908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57895E+00 rms(broyden)= 0.57895E+00
rms(prec ) = 0.58965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
10.5548 2.7343 2.7343 1.8873 1.7379 1.7379 0.8775 0.8775 0.7480 0.7480
0.7838 0.7838 0.6346 0.3967 0.3967 0.1123 0.3400 0.3058 0.3058 0.3094
0.2559 0.2211 0.2211 0.2107 0.1935 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64931659
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407045.87145736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94074204
PAW double counting = 61470.17750528 -59846.41216076
entropy T*S EENTRO = -0.01698750
eigenvalues EBANDS = -2325.22420319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46861796 eV
energy without entropy = -414.45163047 energy(sigma->0) = -414.46295547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17585
total energy-change (2. order) :-0.7130890E+00 (-0.2499935E-01)
number of electron 674.0000010 magnetization 9.6243910
augmentation part 200.0706614 magnetization 5.8755341
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085078 electrons x Angstroem
Tr[quadrupol] -14257.670614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -3.211471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66750E+00 rms(broyden)= 0.66747E+00
rms(prec ) = 0.68763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
13.7986 3.1244 3.1244 1.9251 1.9251 1.6647 1.0023 1.0023 0.8078 0.8078
0.6453 0.6453 0.6179 0.4441 0.4441 0.1123 0.3511 0.3511 0.3047 0.3047
0.2738 0.2585 0.2213 0.2213 0.2109 0.1934 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44070045
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407028.69918562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83802008
PAW double counting = 61461.59875036 -59838.20767406
entropy T*S EENTRO = -0.01870874
eigenvalues EBANDS = -2341.42223639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18170698 eV
energy without entropy = -415.16299824 energy(sigma->0) = -415.17547073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17201
total energy-change (2. order) :-0.5988551E+00 (-0.2001587E-01)
number of electron 674.0000010 magnetization 5.5084421
augmentation part 200.0986018 magnetization 4.0862013
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.064487 electrons x Angstroem
Tr[quadrupol] -14257.278336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -1.856976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44708E+00 rms(broyden)= 0.44706E+00
rms(prec ) = 0.45752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
15.5973 3.1159 3.1159 1.8378 1.8378 1.7598 1.0640 1.0640 0.7540 0.7540
0.6045 0.6045 0.5546 0.5546 0.5086 0.1123 0.3622 0.3622 0.3050 0.3050
0.2645 0.2645 0.2226 0.2226 0.2117 0.1937 0.2013 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79528574
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407006.39885508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91005798
PAW double counting = 61436.96104098 -59814.07322509
entropy T*S EENTRO = 0.01750867
eigenvalues EBANDS = -2364.28100217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78056203 eV
energy without entropy = -415.79807070 energy(sigma->0) = -415.78639825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15145
total energy-change (2. order) :-0.4340060E+00 (-0.4674084E-02)
number of electron 674.0000010 magnetization 5.4646184
augmentation part 200.1252011 magnetization 4.5785583
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.043579 electrons x Angstroem
Tr[quadrupol] -14257.188984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.124889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28938E+00 rms(broyden)= 0.28937E+00
rms(prec ) = 0.29555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
15.6326 3.1097 3.1097 1.8388 1.8388 1.7207 1.0763 1.0763 0.6882 0.6882
0.6012 0.6012 0.5889 0.5889 0.5040 0.1123 0.2789 0.2789 0.3525 0.3525
0.3038 0.3038 0.2670 0.2610 0.2210 0.2210 0.2109 0.1934 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52743892
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -407000.50682546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42416639
PAW double counting = 61427.51411163 -59804.87993093
entropy T*S EENTRO = 0.00899054
eigenvalues EBANDS = -2370.59114607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21456804 eV
energy without entropy = -416.22355858 energy(sigma->0) = -416.21756489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.8400443E-01 (-0.7004728E-03)
number of electron 674.0000010 magnetization 6.5742567
augmentation part 200.1267984 magnetization 5.7096353
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.038138 electrons x Angstroem
Tr[quadrupol] -14257.140881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.870665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25979E+00 rms(broyden)= 0.25979E+00
rms(prec ) = 0.26829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
15.5471 3.1544 3.1544 1.9809 1.9809 1.5087 1.0604 1.0604 0.6839 0.6839
0.7156 0.7156 0.6534 0.6534 0.5897 0.4649 0.4649 0.1123 0.3628 0.3357
0.3063 0.3063 0.2807 0.2575 0.2214 0.2214 0.2108 0.1934 0.1829 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78167608
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406999.22118242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37178586
PAW double counting = 61439.93943986 -59817.38166324
entropy T*S EENTRO = 0.00804651
eigenvalues EBANDS = -2372.08530207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29857248 eV
energy without entropy = -416.30661899 energy(sigma->0) = -416.30125465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13998
total energy-change (2. order) :-0.1453443E+00 (-0.1781258E-02)
number of electron 674.0000010 magnetization 4.9074091
augmentation part 200.1296334 magnetization 3.8827500
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.040419 electrons x Angstroem
Tr[quadrupol] -14256.849930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -0.922734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24481E+00 rms(broyden)= 0.24481E+00
rms(prec ) = 0.25403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
17.3690 3.1232 3.1232 2.2682 2.2682 1.3347 1.1938 1.1938 0.9154 0.9154
0.7381 0.7381 0.5872 0.5872 0.5934 0.5054 0.5054 0.1123 0.3705 0.3705
0.3070 0.3070 0.2863 0.2711 0.2546 0.2212 0.2212 0.2108 0.1934 0.1837
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72960147
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406989.93167921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21930070
PAW double counting = 61481.27268680 -59858.93202925
entropy T*S EENTRO = 0.00977515
eigenvalues EBANDS = -2381.10019937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44391676 eV
energy without entropy = -416.45369191 energy(sigma->0) = -416.44717515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15414
total energy-change (2. order) :-0.3090755E+00 (-0.5063129E-02)
number of electron 674.0000010 magnetization 1.9387979
augmentation part 200.1891684 magnetization 1.2452599
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.039580 electrons x Angstroem
Tr[quadrupol] -14255.839225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -0.549297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16548E+00 rms(broyden)= 0.16548E+00
rms(prec ) = 0.18964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
19.7572 2.9930 2.9930 2.5308 2.5308 1.3324 1.3324 1.2919 0.8716 0.8716
0.7901 0.7901 0.6615 0.6615 0.5883 0.5883 0.4470 0.4470 0.1123 0.3486
0.3486 0.3056 0.3056 0.2974 0.2565 0.2565 0.2212 0.2212 0.2108 0.1934
0.1837 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10304001
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406951.04208140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63691063
PAW double counting = 61562.65959059 -59941.20130917
entropy T*S EENTRO = 0.00482561
eigenvalues EBANDS = -2419.20259546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75299226 eV
energy without entropy = -416.75781787 energy(sigma->0) = -416.75460080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15480
total energy-change (2. order) :-0.2452372E+00 (-0.5152176E-02)
number of electron 674.0000010 magnetization 1.2411150
augmentation part 200.2491869 magnetization 1.1906405
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.018707 electrons x Angstroem
Tr[quadrupol] -14254.726554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.929381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14635E+00 rms(broyden)= 0.14634E+00
rms(prec ) = 0.17253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
20.5908 2.9571 2.9571 2.6486 2.6486 1.4220 1.4220 1.3063 0.8881 0.8881
0.7969 0.7969 0.6821 0.6821 0.5891 0.5891 0.4463 0.4463 0.4296 0.1123
0.3476 0.3188 0.3040 0.3040 0.2991 0.2576 0.2414 0.2108 0.2215 0.2215
0.1934 0.1837 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72299161
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406911.63441429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11723077
PAW double counting = 61598.92629681 -59978.02890411
entropy T*S EENTRO = 0.00017745
eigenvalues EBANDS = -2457.39023467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99822948 eV
energy without entropy = -416.99840693 energy(sigma->0) = -416.99828863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13216
total energy-change (2. order) :-0.9154113E-01 (-0.1311380E-02)
number of electron 674.0000010 magnetization 1.3239315
augmentation part 200.2518216 magnetization 1.4207993
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.013349 electrons x Angstroem
Tr[quadrupol] -14254.187977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.862371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97506E-01 rms(broyden)= 0.97503E-01
rms(prec ) = 0.10410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
21.1437 2.9361 2.9361 2.7570 2.7570 1.4435 1.4435 1.3518 0.9012 0.9012
0.8516 0.8516 0.6906 0.6906 0.5783 0.5783 0.5556 0.5002 0.5002 0.1123
0.3642 0.3642 0.3063 0.3063 0.2998 0.2998 0.2571 0.2446 0.2213 0.2213
0.2108 0.1934 0.1836 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79000718
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406895.33537963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96378205
PAW double counting = 61618.43569444 -59997.63780462
entropy T*S EENTRO = 0.00011774
eigenvalues EBANDS = -2473.59481472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08977062 eV
energy without entropy = -417.08988835 energy(sigma->0) = -417.08980986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.1586402E+00 (-0.7735945E-03)
number of electron 674.0000010 magnetization 1.0454433
augmentation part 200.2409843 magnetization 1.1094739
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.011825 electrons x Angstroem
Tr[quadrupol] -14253.776516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.834473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89875E-01 rms(broyden)= 0.89874E-01
rms(prec ) = 0.94300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
21.8675 2.9050 2.9050 2.8201 2.8201 1.4009 1.4009 1.4211 0.9458 0.9458
0.8911 0.8911 0.7591 0.7591 0.5813 0.5813 0.5982 0.5982 0.4584 0.4584
0.1123 0.3456 0.3456 0.3058 0.3058 0.2930 0.2757 0.2568 0.2415 0.2214
0.2214 0.2108 0.1934 0.1836 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81790600
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406885.03585579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78917084
PAW double counting = 61630.09597343 -60009.29373673
entropy T*S EENTRO = -0.00081070
eigenvalues EBANDS = -2483.90968479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24841081 eV
energy without entropy = -417.24760010 energy(sigma->0) = -417.24814057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.6768894E-01 (-0.4827148E-03)
number of electron 674.0000010 magnetization 0.6667049
augmentation part 200.2313843 magnetization 0.7639491
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.015051 electrons x Angstroem
Tr[quadrupol] -14253.450850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.062122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87871E-01 rms(broyden)= 0.87870E-01
rms(prec ) = 0.92972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
22.4401 2.8867 2.8867 2.7937 2.7937 1.6855 1.3215 1.3215 1.1106 1.1106
0.8498 0.8498 0.8103 0.8103 0.5838 0.5838 0.6815 0.6158 0.4795 0.4795
0.1123 0.3602 0.3602 0.3053 0.3053 0.3018 0.3018 0.2587 0.2549 0.2392
0.2213 0.2213 0.2108 0.1934 0.1836 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59025464
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406876.52480513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71624870
PAW double counting = 61627.95552520 -60007.08341660
entropy T*S EENTRO = -0.00043438
eigenvalues EBANDS = -2492.25809912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31609975 eV
energy without entropy = -417.31566537 energy(sigma->0) = -417.31595496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.3613180E-01 (-0.3454299E-03)
number of electron 674.0000010 magnetization 0.4232641
augmentation part 200.2221760 magnetization 0.5637245
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.021151 electrons x Angstroem
Tr[quadrupol] -14253.198598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.492592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86947E-01 rms(broyden)= 0.86947E-01
rms(prec ) = 0.91486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
22.7563 2.8845 2.8845 2.7588 2.7588 2.3051 1.1899 1.1899 1.2083 1.2083
0.8479 0.8479 0.8505 0.8505 0.7422 0.5823 0.5823 0.6000 0.4912 0.4912
0.3997 0.1123 0.3435 0.3435 0.3051 0.3051 0.2958 0.2766 0.2573 0.2418
0.2214 0.2214 0.2108 0.1836 0.1934 0.1680 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15977854
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406870.66894712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69836411
PAW double counting = 61615.60548333 -59994.58122162
entropy T*S EENTRO = -0.00033175
eigenvalues EBANDS = -2497.85398398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35223155 eV
energy without entropy = -417.35189980 energy(sigma->0) = -417.35212096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.3922684E-01 (-0.3893003E-03)
number of electron 674.0000010 magnetization 0.4927921
augmentation part 200.2158152 magnetization 0.6445520
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.031773 electrons x Angstroem
Tr[quadrupol] -14252.899151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.147311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72789E-01 rms(broyden)= 0.72788E-01
rms(prec ) = 0.74334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
22.9427 3.4913 2.8910 2.8910 2.5797 2.5797 1.4009 1.2632 1.2632 0.9663
0.9663 0.8720 0.8720 0.8289 0.8289 0.5830 0.5830 0.5737 0.5737 0.4821
0.4821 0.1123 0.3601 0.3601 0.3053 0.3053 0.3109 0.2983 0.2633 0.2557
0.2403 0.2213 0.2213 0.2108 0.1934 0.1836 0.1681 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50504229
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406862.84051741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66288871
PAW double counting = 61605.44516697 -59984.28685388
entropy T*S EENTRO = -0.00012323
eigenvalues EBANDS = -2505.16568878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39145838 eV
energy without entropy = -417.39133515 energy(sigma->0) = -417.39141731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.5876482E-01 (-0.6854031E-03)
number of electron 674.0000010 magnetization 0.3883753
augmentation part 200.2155222 magnetization 0.4728373
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.041052 electrons x Angstroem
Tr[quadrupol] -14252.467013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.651919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58943E-01 rms(broyden)= 0.58942E-01
rms(prec ) = 0.60167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
23.0450 4.2210 2.8935 2.8935 2.4799 2.4799 1.4575 1.3895 1.3895 1.0641
1.0641 0.8646 0.8646 0.7968 0.7968 0.5839 0.5839 0.6092 0.6092 0.4824
0.4824 0.4298 0.1123 0.3502 0.3502 0.3054 0.3054 0.2985 0.2985 0.2603
0.2564 0.2393 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00041532
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406850.11994083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57347995
PAW double counting = 61601.90098949 -59980.66708637
entropy T*S EENTRO = -0.00002561
eigenvalues EBANDS = -2517.42668210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45022320 eV
energy without entropy = -417.45019759 energy(sigma->0) = -417.45021466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12011
total energy-change (2. order) :-0.6003882E-01 (-0.6309508E-03)
number of electron 674.0000010 magnetization 0.5315042
augmentation part 200.2190560 magnetization 0.5826618
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.054548 electrons x Angstroem
Tr[quadrupol] -14252.120933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.198305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36403E-01 rms(broyden)= 0.36402E-01
rms(prec ) = 0.37323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
23.0173 5.7497 2.8905 2.8905 2.4251 2.4251 1.8707 1.5047 1.5047 1.1279
1.1279 0.8694 0.8694 0.8412 0.8412 0.5838 0.5838 0.6677 0.5907 0.5584
0.4860 0.4860 0.1123 0.3626 0.3626 0.3216 0.3054 0.3054 0.2937 0.2937
0.2586 0.2546 0.2397 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45399159
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406839.12907024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47478958
PAW double counting = 61594.38914760 -59973.09543094
entropy T*S EENTRO = -0.00002786
eigenvalues EBANDS = -2527.89228870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51026202 eV
energy without entropy = -417.51023416 energy(sigma->0) = -417.51025273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12538
total energy-change (2. order) :-0.5132001E-01 (-0.8950976E-03)
number of electron 674.0000010 magnetization 0.5485453
augmentation part 200.2219173 magnetization 0.5041685
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.076423 electrons x Angstroem
Tr[quadrupol] -14251.762978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -4.024864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39368E-01 rms(broyden)= 0.39366E-01
rms(prec ) = 0.47858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
23.0615 7.0136 2.8880 2.8880 2.5964 2.5964 2.2006 1.3574 1.3574 1.1493
1.1493 0.8833 0.8833 0.8771 0.8771 0.7265 0.5845 0.5845 0.5305 0.5305
0.5255 0.4786 0.4786 0.1123 0.3501 0.3501 0.3052 0.3052 0.3107 0.2921
0.2807 0.2572 0.2507 0.2389 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62734833
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406828.27880127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38895576
PAW double counting = 61591.95268533 -59970.61432459
entropy T*S EENTRO = -0.00012949
eigenvalues EBANDS = -2537.92594303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56158203 eV
energy without entropy = -417.56145254 energy(sigma->0) = -417.56153887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.1194960E+00 (-0.3483206E-03)
number of electron 674.0000010 magnetization 0.4417789
augmentation part 200.2261050 magnetization 0.3533886
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.086963 electrons x Angstroem
Tr[quadrupol] -14251.595304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -4.320460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39949E-01 rms(broyden)= 0.39948E-01
rms(prec ) = 0.47920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
23.3046 8.3554 2.8891 2.8891 2.6956 2.6956 2.2672 1.1019 1.1019 1.1501
1.1501 1.1307 1.1307 0.8614 0.8614 0.8394 0.5840 0.5840 0.6500 0.6500
0.5686 0.4769 0.4769 0.1123 0.3665 0.3506 0.3506 0.3053 0.3053 0.3008
0.3008 0.2695 0.2570 0.2485 0.2395 0.2213 0.2213 0.2108 0.1934 0.1836
0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33170166
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406822.83751545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25124449
PAW double counting = 61593.47728141 -59972.15618327
entropy T*S EENTRO = -0.00019085
eigenvalues EBANDS = -2543.03604296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68107802 eV
energy without entropy = -417.68088717 energy(sigma->0) = -417.68101441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1410811E+00 (-0.1440043E-03)
number of electron 674.0000010 magnetization 0.2173559
augmentation part 200.2251449 magnetization 0.1247894
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.097331 electrons x Angstroem
Tr[quadrupol] -14251.561959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -4.254760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31220E-01 rms(broyden)= 0.31220E-01
rms(prec ) = 0.36108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
23.7224 9.5277 2.8922 2.8922 2.6996 2.6996 2.2799 1.4229 1.3516 1.3516
1.0971 1.0971 0.8539 0.8539 0.8744 0.8744 0.6862 0.6862 0.5837 0.5837
0.5740 0.4824 0.4824 0.4556 0.1123 0.3590 0.3590 0.3054 0.3054 0.3162
0.2990 0.2990 0.2653 0.2567 0.2460 0.2390 0.2213 0.2213 0.2108 0.1934
0.1836 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39734605
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406821.57167817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12183515
PAW double counting = 61593.08928456 -59971.76519866
entropy T*S EENTRO = -0.00014952
eigenvalues EBANDS = -2544.38222550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82215915 eV
energy without entropy = -417.82200963 energy(sigma->0) = -417.82210931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.4210928E-01 (-0.7338386E-04)
number of electron 674.0000010 magnetization 0.0177075
augmentation part 200.2239865 magnetization -0.0364102
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.102999 electrons x Angstroem
Tr[quadrupol] -14251.584037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -4.195227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15014E-01 rms(broyden)= 0.15014E-01
rms(prec ) = 0.16683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
24.0655 10.1931 2.8935 2.8935 2.6506 2.6506 2.2169 1.7224 1.3324 1.3324
1.1010 1.1010 0.8595 0.8595 0.8577 0.8577 0.7077 0.7077 0.5837 0.5837
0.6424 0.5957 0.4784 0.4784 0.1123 0.3809 0.3573 0.3573 0.3051 0.3051
0.3134 0.2951 0.2951 0.2618 0.2560 0.2213 0.2213 0.2108 0.2435 0.2391
0.1934 0.1836 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45684612
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406822.36720289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09691124
PAW double counting = 61592.77848007 -59971.46191535
entropy T*S EENTRO = -0.00012667
eigenvalues EBANDS = -2543.65588788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86426843 eV
energy without entropy = -417.86414176 energy(sigma->0) = -417.86422620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.4959494E-02 (-0.2823476E-04)
number of electron 674.0000010 magnetization 0.0567364
augmentation part 200.2222552 magnetization 0.0459859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107896 electrons x Angstroem
Tr[quadrupol] -14251.630584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -4.072770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11129E-01 rms(broyden)= 0.11129E-01
rms(prec ) = 0.13140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
23.5453 10.1765 2.9709 2.9709 2.3462 2.3462 1.3914 1.3914 1.3394 1.3033
0.9404 0.9404 0.7547 0.7547 0.5470 0.5470 0.6409 0.6409 0.4917 0.4592
0.4592 0.1829 0.1829 0.3789 0.3184 0.3184 0.3429 0.3254 0.1668 0.1680
0.1833 0.1947 0.2130 0.2929 0.2835 0.2684 0.2575 0.2521 0.2413 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57927276
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406823.65555306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10649373
PAW double counting = 61590.43518054 -59969.10532102
entropy T*S EENTRO = -0.00011943
eigenvalues EBANDS = -2542.51780838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86922792 eV
energy without entropy = -417.86910849 energy(sigma->0) = -417.86918811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.9118304E-03 (-0.1352394E-04)
number of electron 674.0000010 magnetization 0.0829342
augmentation part 200.2203723 magnetization 0.0679068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110573 electrons x Angstroem
Tr[quadrupol] -14251.678883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -3.843911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93621E-02 rms(broyden)= 0.93619E-02
rms(prec ) = 0.11359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
23.6464 10.6898 2.9705 2.9705 2.3453 2.3453 1.4797 1.4797 1.3713 0.9383
0.9383 1.0358 0.9622 0.9622 0.7978 0.5458 0.5458 0.6245 0.5824 0.4770
0.4770 0.3931 0.1797 0.1797 0.3241 0.3241 0.3517 0.1667 0.1681 0.3331
0.1835 0.1950 0.2991 0.2991 0.2131 0.2823 0.2664 0.2562 0.2502 0.2413
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80811461
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406824.88836866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11835355
PAW double counting = 61590.33278828 -59968.98716856
entropy T*S EENTRO = -0.00006594
eigenvalues EBANDS = -2541.54241997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87013975 eV
energy without entropy = -417.87007381 energy(sigma->0) = -417.87011777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.2160140E-02 (-0.1054435E-04)
number of electron 674.0000010 magnetization 0.0193474
augmentation part 200.2194647 magnetization 0.0017683
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114716 electrons x Angstroem
Tr[quadrupol] -14251.720106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -3.645657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76328E-02 rms(broyden)= 0.76326E-02
rms(prec ) = 0.88756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
23.8791 10.9507 2.9684 2.9684 2.4465 2.4465 1.5917 1.3463 1.3463 1.3640
0.9424 0.9424 0.9377 0.9377 0.7914 0.7069 0.5476 0.5476 0.5705 0.5226
0.5226 0.4101 0.3974 0.1812 0.1812 0.3180 0.3180 0.3466 0.3319 0.1667
0.1681 0.1836 0.1951 0.2131 0.3003 0.2908 0.2389 0.2404 0.2495 0.2557
0.2692 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00634137
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406825.88082977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12170469
PAW double counting = 61591.29228915 -59969.94899080
entropy T*S EENTRO = -0.00008966
eigenvalues EBANDS = -2540.75135182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87229989 eV
energy without entropy = -417.87221023 energy(sigma->0) = -417.87227000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8596
total energy-change (2. order) :-0.5029882E-03 (-0.5138318E-05)
number of electron 674.0000010 magnetization 0.0038281
augmentation part 200.2188522 magnetization -0.0000711
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.117944 electrons x Angstroem
Tr[quadrupol] -14251.766300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -3.396355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47289E-02 rms(broyden)= 0.47288E-02
rms(prec ) = 0.56459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
23.8654 11.1436 2.9694 2.9694 2.5055 2.5055 1.7992 1.3944 1.3944 1.3642
0.9409 0.9409 1.0780 0.8071 0.8071 0.8132 0.5489 0.5489 0.5826 0.5826
0.5094 0.4360 0.4360 0.1814 0.1814 0.3725 0.3191 0.3191 0.3372 0.3265
0.1667 0.1681 0.1836 0.1951 0.2130 0.2963 0.2875 0.2669 0.2602 0.2548
0.2388 0.2399 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25562147
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406826.98874981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12638262
PAW double counting = 61590.86172180 -59969.51960697
entropy T*S EENTRO = -0.00012304
eigenvalues EBANDS = -2539.89667589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87280288 eV
energy without entropy = -417.87267984 energy(sigma->0) = -417.87276187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7581
total energy-change (2. order) :-0.5976113E-03 (-0.2495470E-05)
number of electron 674.0000010 magnetization 0.0296018
augmentation part 200.2186787 magnetization 0.0287479
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.120634 electrons x Angstroem
Tr[quadrupol] -14251.807677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -3.113884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37160E-02 rms(broyden)= 0.37159E-02
rms(prec ) = 0.45189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
23.7959 11.2684 2.9893 2.9893 2.5683 2.5683 2.1781 1.4825 1.3271 1.3271
1.2848 0.9500 0.9500 0.8135 0.8135 0.8347 0.5439 0.5439 0.6259 0.6259
0.5443 0.4702 0.4702 0.3902 0.1801 0.1801 0.3192 0.3192 0.3429 0.3345
0.1667 0.1681 0.1836 0.1950 0.3101 0.2130 0.2950 0.2815 0.2672 0.2579
0.2534 0.2389 0.2406 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53807298
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406827.92008967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12956116
PAW double counting = 61590.41686414 -59969.07371213
entropy T*S EENTRO = -0.00012066
eigenvalues EBANDS = -2539.25260326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87340049 eV
energy without entropy = -417.87327983 energy(sigma->0) = -417.87336027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7390
total energy-change (2. order) :-0.8415707E-03 (-0.2240611E-05)
number of electron 674.0000010 magnetization 0.0235653
augmentation part 200.2185104 magnetization 0.0171323
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.122821 electrons x Angstroem
Tr[quadrupol] -14251.866208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction -2.437436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30475E-02 rms(broyden)= 0.30474E-02
rms(prec ) = 0.32855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
18.7628 10.7943 2.9285 2.9285 2.5493 2.2393 2.2393 1.1223 1.1223 0.7498
0.7498 0.9510 0.9510 0.8088 0.8088 0.5078 0.5078 0.5841 0.5833 0.5481
0.3839 0.3830 0.3272 0.3272 0.1731 0.1731 0.3394 0.1667 0.1679 0.1836
0.1952 0.3111 0.2946 0.2739 0.2671 0.2601 0.2509 0.2377 0.2383 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21450604
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406828.78625228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13236335
PAW double counting = 61590.31501076 -59968.97098950
entropy T*S EENTRO = -0.00013802
eigenvalues EBANDS = -2539.06736935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87424206 eV
energy without entropy = -417.87410404 energy(sigma->0) = -417.87419605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6870
total energy-change (2. order) :-0.5634508E-03 (-0.1212656E-05)
number of electron 674.0000010 magnetization 0.0032451
augmentation part 200.2183853 magnetization -0.0023891
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.124368 electrons x Angstroem
Tr[quadrupol] -14251.918084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -1.726005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19012E-02 rms(broyden)= 0.19011E-02
rms(prec ) = 0.20397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
18.7869 10.8113 2.9536 2.9536 2.5566 2.2716 2.2716 1.6231 1.1154 1.1154
0.7501 0.7501 0.8395 0.8395 0.6986 0.6986 0.5206 0.5206 0.5370 0.5370
0.5359 0.3923 0.3770 0.3270 0.3270 0.1731 0.1731 0.3363 0.1666 0.1679
0.1836 0.1953 0.3101 0.2922 0.2701 0.2673 0.2603 0.2501 0.2385 0.2385
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92592547
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406829.40736016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13447486
PAW double counting = 61590.09992037 -59968.75691156
entropy T*S EENTRO = -0.00013759
eigenvalues EBANDS = -2539.15934384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87480551 eV
energy without entropy = -417.87466793 energy(sigma->0) = -417.87475965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.4154913E-03 (-0.8100854E-06)
number of electron 674.0000010 magnetization -0.0095850
augmentation part 200.2184152 magnetization -0.0114659
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.124852 electrons x Angstroem
Tr[quadrupol] -14252.082740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 1.247378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97932E-03 rms(broyden)= 0.97906E-03
rms(prec ) = 0.11655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
18.8935 10.8207 2.9281 2.9281 2.8130 2.5374 2.2262 1.7794 1.1103 1.1103
1.0519 0.7575 0.7575 0.7963 0.7963 0.7504 0.5988 0.5988 0.5167 0.5167
0.5036 0.4673 0.3795 0.3286 0.3286 0.3586 0.1705 0.1705 0.1667 0.1680
0.1834 0.1963 0.3222 0.3092 0.2878 0.2690 0.2664 0.2591 0.2488 0.2388
0.2388 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89930565
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406829.91248455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13584571
PAW double counting = 61589.78803352 -59968.44671776
entropy T*S EENTRO = -0.00013122
eigenvalues EBANDS = -2541.62769928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87522100 eV
energy without entropy = -417.87508978 energy(sigma->0) = -417.87517726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6772
total energy-change (2. order) :-0.4619852E-03 (-0.9007999E-06)
number of electron 674.0000010 magnetization 0.0011583
augmentation part 200.2182145 magnetization 0.0024043
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.129218 electrons x Angstroem
Tr[quadrupol] -14251.794959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction -4.492061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31053E-02 rms(broyden)= 0.31051E-02
rms(prec ) = 0.44985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
18.7160 10.8390 2.9071 2.9071 3.3510 2.5448 2.1598 1.8879 1.0584 1.0584
1.0040 1.0040 0.7777 0.7777 0.7821 0.7821 0.6286 0.5225 0.5225 0.5461
0.5461 0.0565 0.4142 0.4142 0.3633 0.3633 0.3468 0.3468 0.1679 0.1665
0.1823 0.1881 0.1974 0.3115 0.2967 0.2805 0.2706 0.2671 0.2570 0.2446
0.2399 0.2399 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15983335
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.27239056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13657832
PAW double counting = 61589.78668043 -59968.44755940
entropy T*S EENTRO = -0.00014340
eigenvalues EBANDS = -2535.52730867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87568299 eV
energy without entropy = -417.87553959 energy(sigma->0) = -417.87563519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6303
total energy-change (2. order) :-0.2325465E-03 (-0.3920832E-06)
number of electron 674.0000010 magnetization 0.0013663
augmentation part 200.2181478 magnetization 0.0003544
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.132241 electrons x Angstroem
Tr[quadrupol] -14251.658099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -7.359079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40027E-02 rms(broyden)= 0.40026E-02
rms(prec ) = 0.59590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
18.9505 10.8851 3.4763 2.8851 2.8851 2.5408 2.2722 1.8724 1.0664 1.0664
1.0775 0.9430 0.9430 0.7426 0.7426 0.7694 0.6285 0.0263 0.5127 0.5127
0.5081 0.5081 0.4643 0.4643 0.3806 0.3806 0.3574 0.1679 0.1665 0.1818
0.1871 0.1970 0.3094 0.3094 0.3228 0.3177 0.2903 0.2689 0.2652 0.2585
0.2445 0.2445 0.2386 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29279212
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.43526528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13693733
PAW double counting = 61589.79492846 -59968.45583504
entropy T*S EENTRO = -0.00014581
eigenvalues EBANDS = -2532.49795425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87591553 eV
energy without entropy = -417.87576972 energy(sigma->0) = -417.87586693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.1589138E-04 (-0.1137174E-06)
number of electron 674.0000010 magnetization 0.0071536
augmentation part 200.2181129 magnetization 0.0060605
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.133558 electrons x Angstroem
Tr[quadrupol] -14251.596552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -8.627843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50189E-02 rms(broyden)= 0.50188E-02
rms(prec ) = 0.74596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
12.7528 4.0921 3.5966 2.1569 2.1569 2.5507 2.0411 2.0411 1.3322 0.8706
0.8706 0.8700 0.8700 0.7181 0.5678 0.5678 0.0047 0.5295 0.5295 0.5631
0.5631 0.5088 0.4336 0.3768 0.1679 0.1665 0.1833 0.3498 0.2112 0.3106
0.3106 0.3161 0.3161 0.2886 0.2685 0.2588 0.2367 0.2367 0.2391 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02401796
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.43798291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13694498
PAW double counting = 61589.79256035 -59968.45344886
entropy T*S EENTRO = -0.00014850
eigenvalues EBANDS = -2531.22650139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87593143 eV
energy without entropy = -417.87578292 energy(sigma->0) = -417.87588193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5694
total energy-change (2. order) :-0.2843948E-03 (-0.2500801E-06)
number of electron 674.0000010 magnetization 0.0054100
augmentation part 200.2180187 magnetization 0.0031782
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.134362 electrons x Angstroem
Tr[quadrupol] -14251.575713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -9.080614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57558E-02 rms(broyden)= 0.57558E-02
rms(prec ) = 0.85082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
12.7620 4.0043 4.0043 2.1550 2.1550 2.6054 2.0518 2.0518 1.4301 0.8659
0.8659 0.8717 0.8717 0.0048 0.5611 0.5611 0.6858 0.6858 0.5271 0.5271
0.5628 0.5006 0.5006 0.4435 0.3786 0.1680 0.1666 0.1833 0.3517 0.2094
0.3218 0.3218 0.3053 0.3053 0.2826 0.2683 0.2585 0.2366 0.2366 0.2436
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57124094
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.52505907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13673875
PAW double counting = 61589.85097205 -59968.51205798
entropy T*S EENTRO = -0.00014906
eigenvalues EBANDS = -2530.68652838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87621582 eV
energy without entropy = -417.87606676 energy(sigma->0) = -417.87616613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1467667E-03 (-0.1129326E-06)
number of electron 674.0000010 magnetization 0.0067286
augmentation part 200.2179895 magnetization 0.0050577
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.134656 electrons x Angstroem
Tr[quadrupol] -14251.575912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -9.100502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61960E-02 rms(broyden)= 0.61959E-02
rms(prec ) = 0.91544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
12.7647 4.1207 4.1207 2.1398 2.1398 2.6110 2.0349 2.0349 1.7078 1.0651
0.9066 0.9066 0.8442 0.8442 0.0049 0.5575 0.5575 0.6877 0.5340 0.5340
0.5970 0.5682 0.5256 0.4410 0.3783 0.1680 0.1666 0.1833 0.3523 0.2091
0.3348 0.3032 0.3032 0.3160 0.3082 0.2867 0.2685 0.2585 0.2363 0.2363
0.2439 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55135094
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.62052686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13685925
PAW double counting = 61589.83987467 -59968.50125914
entropy T*S EENTRO = -0.00014792
eigenvalues EBANDS = -2530.57114047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87636259 eV
energy without entropy = -417.87621466 energy(sigma->0) = -417.87631328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4841
total energy-change (2. order) :-0.1368774E-03 (-0.1416370E-06)
number of electron 674.0000010 magnetization 0.0077308
augmentation part 200.2179116 magnetization 0.0057426
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.134826 electrons x Angstroem
Tr[quadrupol] -14251.574560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -9.111974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70418E-02 rms(broyden)= 0.70418E-02
rms(prec ) = 0.10368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
12.7629 4.2323 4.2323 2.1529 2.1529 2.6390 2.0592 1.9917 1.9917 1.2473
0.8912 0.8912 0.8445 0.8445 0.0050 0.7107 0.5523 0.5523 0.5979 0.5979
0.5693 0.5693 0.4939 0.4939 0.3787 0.1680 0.1664 0.1834 0.3563 0.3402
0.2115 0.3037 0.3037 0.3167 0.3140 0.2874 0.2262 0.2704 0.2579 0.2387
0.2387 0.2474 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.53987747
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.68901536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13684821
PAW double counting = 61589.81672624 -59968.47802992
entropy T*S EENTRO = -0.00015441
eigenvalues EBANDS = -2530.49137863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87649947 eV
energy without entropy = -417.87634505 energy(sigma->0) = -417.87644800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.8654076E-04 (-0.7255007E-07)
number of electron 674.0000010 magnetization 0.0060213
augmentation part 200.2179039 magnetization 0.0037448
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.134592 electrons x Angstroem
Tr[quadrupol] -14251.593168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -8.694644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74314E-02 rms(broyden)= 0.74314E-02
rms(prec ) = 0.10927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
12.7712 4.4958 4.4958 2.1425 2.1425 2.4834 2.3504 2.0240 2.0240 1.3929
0.9094 0.9094 0.8404 0.8404 0.8234 0.5531 0.5531 0.0049 0.6566 0.6566
0.6015 0.5353 0.5353 0.4455 0.4455 0.3992 0.3831 0.3587 0.1665 0.1680
0.1833 0.1993 0.2122 0.3313 0.3164 0.3139 0.2943 0.2846 0.2675 0.2589
0.2356 0.2356 0.2439 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95720937
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.73136659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13673631
PAW double counting = 61589.77089150 -59968.43204493
entropy T*S EENTRO = -0.00015185
eigenvalues EBANDS = -2530.86648675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87658601 eV
energy without entropy = -417.87643416 energy(sigma->0) = -417.87653539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3686
total energy-change (2. order) :-0.5977682E-04 (-0.6736096E-07)
number of electron 674.0000010 magnetization 0.0020901
augmentation part 200.2178993 magnetization 0.0003038
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.134282 electrons x Angstroem
Tr[quadrupol] -14251.633385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -7.873304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78334E-02 rms(broyden)= 0.78334E-02
rms(prec ) = 0.11523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
12.3424 4.3404 2.9476 2.0981 2.0981 1.9324 1.9324 1.2543 1.2543 0.9385
0.8711 0.8711 0.0045 0.5944 0.5944 0.6927 0.5900 0.5900 0.5846 0.5846
0.5046 0.4504 0.4504 0.1662 0.1681 0.1838 0.1863 0.3762 0.3633 0.3514
0.3136 0.3136 0.2994 0.2864 0.2690 0.2602 0.2501 0.2354 0.2388 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77855186
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.79325300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13679238
PAW double counting = 61589.75868580 -59968.42011914
entropy T*S EENTRO = -0.00015510
eigenvalues EBANDS = -2531.62577553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87664578 eV
energy without entropy = -417.87649069 energy(sigma->0) = -417.87659408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3938
total energy-change (2. order) :-0.2950569E-04 (-0.7025818E-07)
number of electron 674.0000010 magnetization 0.0013738
augmentation part 200.2178999 magnetization 0.0005994
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.134255 electrons x Angstroem
Tr[quadrupol] -14251.652757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -7.471167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84530E-02 rms(broyden)= 0.84529E-02
rms(prec ) = 0.12449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
12.3426 4.8138 2.9753 2.0811 2.0811 1.9377 1.9377 1.2679 1.2679 0.8838
0.8838 0.9007 0.0045 0.5870 0.5870 0.6990 0.6212 0.6212 0.5971 0.5971
0.5301 0.4694 0.4694 0.3587 0.3587 0.3744 0.3596 0.1662 0.1680 0.1837
0.1861 0.3148 0.3148 0.3005 0.2783 0.2699 0.2594 0.2499 0.2349 0.2387
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18068894
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.82642475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13683433
PAW double counting = 61589.74682800 -59968.40849221
entropy T*S EENTRO = -0.00015531
eigenvalues EBANDS = -2531.99458124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87667529 eV
energy without entropy = -417.87651998 energy(sigma->0) = -417.87662352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3145
total energy-change (2. order) :-0.1661743E-04 (-0.3739173E-07)
number of electron 674.0000010 magnetization 0.0015905
augmentation part 200.2178979 magnetization 0.0010088
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.134347 electrons x Angstroem
Tr[quadrupol] -14251.652043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -7.476282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88601E-02 rms(broyden)= 0.88600E-02
rms(prec ) = 0.13053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
12.3616 4.8834 2.9380 2.1256 2.1256 1.9232 1.9232 1.2664 1.2664 0.8850
0.8850 0.8931 0.5945 0.5945 0.0045 0.6635 0.6635 0.7015 0.6100 0.6100
0.5222 0.4689 0.4689 0.3803 0.3803 0.3759 0.3597 0.1663 0.1680 0.1837
0.1863 0.2006 0.3186 0.3186 0.3016 0.2842 0.2717 0.2595 0.2350 0.2477
0.2477 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17557290
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.83529587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13682290
PAW double counting = 61589.74691725 -59968.40859651
entropy T*S EENTRO = -0.00015659
eigenvalues EBANDS = -2531.98058292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87669191 eV
energy without entropy = -417.87653532 energy(sigma->0) = -417.87663971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2041
total energy-change (2. order) : 0.2945220E-05 (-0.7509613E-10)
number of electron 674.0000010 magnetization 0.0015905
augmentation part 200.2178979 magnetization 0.0010088
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.134328 electrons x Angstroem
Tr[quadrupol] -14251.652292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -7.475216 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17663964
Ewald energy TEWEN = 356920.33799363
-Hartree energ DENC = -406830.83464864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13682620
PAW double counting = 61589.74648653 -59968.40816388
entropy T*S EENTRO = -0.00015637
eigenvalues EBANDS = -2531.98229938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87668896 eV
energy without entropy = -417.87653260 energy(sigma->0) = -417.87663684
--------------------------------------------------------------------------------------------------------
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 -73.8280 2 -73.8297 3 -73.8292 4 -73.8315 5 -73.8167
6 -73.8043 7 -73.8145 8 -73.8189 9 -73.8371 10 -73.8227
11 -73.8387 12 -73.8075 13 -73.8303 14 -73.8344 15 -73.8389
16 -73.8266 17 -74.3569 18 -74.3591 19 -74.3424 20 -74.3315
21 -74.3597 22 -74.3539 23 -74.3384 24 -74.3563 25 -74.3246
26 -74.3496 27 -74.3479 28 -74.3526 29 -74.3619 30 -74.3595
31 -74.3552 32 -74.3203 33 -74.3558 34 -74.3459 35 -74.3600
36 -74.3626 37 -74.3573 38 -74.3522 39 -74.3533 40 -74.3602
41 -74.3348 42 -74.3441 43 -74.3436 44 -74.3322 45 -74.3275
46 -74.3497 47 -74.3804 48 -74.3485 49 -73.8429 50 -73.8572
51 -73.8523 52 -73.8681 53 -74.2360 54 -73.8258 55 -73.8445
56 -73.8625 57 -73.8671 58 -73.8481 59 -73.8545 60 -73.8445
61 -73.8668 62 -73.8368 63 -73.8232 64 -73.8662 65 -40.2864
66 -39.7773 67 -39.4844 68 -40.7008 69 -76.9739 70 -77.2141
71 -76.9279 72 -75.8965 73 -95.1443
E-fermi : -0.1838 XC(G=0): -5.1229 alpha+bet : -5.3949
Fermi energy: -0.1837685804
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5562 1.00000
2 -21.5589 1.00000
3 -21.1133 1.00000
4 -20.5078 1.00000
5 -12.6996 1.00000
6 -9.8009 1.00000
7 -9.7767 1.00000
8 -9.4395 1.00000
9 -8.4368 1.00000
10 -7.9657 1.00000
11 -7.9447 1.00000
12 -7.9441 1.00000
13 -7.9401 1.00000
14 -7.9362 1.00000
15 -7.9324 1.00000
16 -7.7067 1.00000
17 -7.3088 1.00000
18 -7.2555 1.00000
19 -7.1794 1.00000
20 -7.0181 1.00000
21 -7.0108 1.00000
22 -7.0073 1.00000
23 -6.9500 1.00000
24 -6.8702 1.00000
25 -6.8681 1.00000
26 -6.8660 1.00000
27 -6.8572 1.00000
28 -6.8528 1.00000
29 -6.8517 1.00000
30 -6.8459 1.00000
31 -6.8414 1.00000
32 -6.6254 1.00000
33 -6.4065 1.00000
34 -6.4024 1.00000
35 -6.3881 1.00000
36 -6.1186 1.00000
37 -6.1157 1.00000
38 -6.1084 1.00000
39 -6.1032 1.00000
40 -6.1014 1.00000
41 -6.1005 1.00000
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50 -6.0757 1.00000
51 -6.0057 1.00000
52 -6.0023 1.00000
53 -5.9990 1.00000
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55 -5.9402 1.00000
56 -5.9325 1.00000
57 -5.9315 1.00000
58 -5.9282 1.00000
59 -5.9202 1.00000
60 -5.7588 1.00000
61 -5.7535 1.00000
62 -5.7510 1.00000
63 -5.7438 1.00000
64 -5.7353 1.00000
65 -5.7225 1.00000
66 -5.6225 1.00000
67 -5.6194 1.00000
68 -5.6162 1.00000
69 -5.6136 1.00000
70 -5.6096 1.00000
71 -5.6063 1.00000
72 -5.4794 1.00000
73 -5.2859 1.00000
74 -5.2709 1.00000
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76 -5.2666 1.00000
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78 -5.2560 1.00000
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80 -5.1799 1.00000
81 -5.1694 1.00000
82 -5.1528 1.00000
83 -5.1135 1.00000
84 -5.1108 1.00000
85 -5.1072 1.00000
86 -5.1005 1.00000
87 -5.0982 1.00000
88 -5.0835 1.00000
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90 -5.0669 1.00000
91 -5.0644 1.00000
92 -5.0639 1.00000
93 -5.0575 1.00000
94 -5.0519 1.00000
95 -4.7712 1.00000
96 -4.6711 1.00000
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105 -4.5995 1.00000
106 -4.5950 1.00000
107 -4.5935 1.00000
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111 -4.5832 1.00000
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114 -4.4634 1.00000
115 -4.4610 1.00000
116 -4.4598 1.00000
117 -4.4574 1.00000
118 -4.4523 1.00000
119 -4.3769 1.00000
120 -4.1848 1.00000
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122 -4.1798 1.00000
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127 -4.1600 1.00000
128 -4.1462 1.00000
129 -4.0946 1.00000
130 -4.0888 1.00000
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132 -4.0428 1.00000
133 -4.0232 1.00000
134 -4.0161 1.00000
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138 -3.9918 1.00000
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175 -3.2164 1.00000
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203 -2.9926 1.00000
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208 -2.8947 1.00000
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220 -2.4745 1.00000
221 -2.4698 1.00000
222 -2.4637 1.00000
223 -2.4620 1.00000
224 -2.4412 1.00000
225 -2.4169 1.00000
226 -2.4155 1.00000
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228 -2.4082 1.00000
229 -2.4025 1.00000
230 -2.3923 1.00000
231 -2.3576 1.00000
232 -2.3535 1.00000
233 -2.3464 1.00000
234 -2.2934 1.00000
235 -2.2835 1.00000
236 -2.2533 1.00000
237 -2.2153 1.00000
238 -2.2135 1.00000
239 -2.2011 1.00000
240 -2.1988 1.00000
241 -2.1957 1.00000
242 -2.1827 1.00000
243 -2.1263 1.00000
244 -2.1190 1.00000
245 -2.1172 1.00000
246 -2.1131 1.00000
247 -2.0629 1.00000
248 -2.0215 1.00000
249 -1.8422 1.00000
250 -1.8380 1.00000
251 -1.8359 1.00000
252 -1.8086 1.00000
253 -1.8073 1.00000
254 -1.8056 1.00000
255 -1.7745 1.00000
256 -1.7656 1.00000
257 -1.7560 1.00000
258 -1.7454 1.00000
259 -1.7411 1.00000
260 -1.7330 1.00000
261 -1.7299 1.00000
262 -1.7260 1.00000
263 -1.7049 1.00000
264 -1.6986 1.00000
265 -1.6966 1.00000
266 -1.6936 1.00000
267 -1.6905 1.00000
268 -1.6879 1.00000
269 -1.5413 1.00000
270 -1.5369 1.00000
271 -1.5349 1.00000
272 -1.5199 1.00000
273 -1.5068 1.00000
274 -1.5035 1.00000
275 -1.4797 1.00000
276 -1.4668 1.00000
277 -1.4612 1.00000
278 -1.4537 1.00000
279 -1.4384 1.00000
280 -1.4278 1.00000
281 -1.4098 1.00000
282 -1.4084 1.00000
283 -1.4040 1.00000
284 -1.3966 1.00000
285 -1.3898 1.00000
286 -1.3767 1.00000
287 -1.3641 1.00000
288 -1.2585 1.00000
289 -1.2570 1.00000
290 -1.2439 1.00000
291 -1.2398 1.00000
292 -1.2354 1.00000
293 -1.2305 1.00000
294 -1.2163 1.00000
295 -1.1396 1.00000
296 -1.1389 1.00000
297 -1.1264 1.00000
298 -0.9703 1.00000
299 -0.9351 1.00000
300 -0.9166 1.00000
301 -0.7497 1.00000
302 -0.7440 1.00000
303 -0.7213 1.00000
304 -0.7173 1.00000
305 -0.7161 1.00000
306 -0.7097 1.00000
307 -0.6631 1.00000
308 -0.6569 1.00000
309 -0.6042 1.00000
310 -0.5464 1.00000
311 -0.5276 1.00000
312 -0.5234 1.00000
313 -0.5203 1.00000
314 -0.5076 1.00000
315 -0.4501 1.00000
316 -0.4058 1.00000
317 -0.4017 1.00000
318 -0.3427 1.00003
319 -0.3249 1.00024
320 -0.3200 1.00040
321 -0.3148 1.00066
322 -0.2230 0.98624
323 -0.2016 0.78167
324 -0.1685 0.25392
325 -0.1645 0.19926
326 -0.1570 0.11087
327 -0.1476 0.03216
328 -0.1474 0.03097
329 -0.1459 0.02151
330 -0.1420 0.00135
331 -0.1393 -0.00945
332 -0.1334 -0.02585
333 -0.1305 -0.03068
334 -0.1281 -0.03322
335 -0.1074 -0.02640
336 -0.0836 -0.00793
337 -0.0810 -0.00664
338 -0.0764 -0.00483
339 0.0490 -0.00000
340 0.0594 -0.00000
341 0.0818 -0.00000
342 0.0877 -0.00000
343 0.0911 -0.00000
344 0.0945 -0.00000
345 0.0957 -0.00000
346 0.1013 -0.00000
347 0.1089 -0.00000
348 0.1095 -0.00000
349 0.1159 -0.00000
350 0.1193 -0.00000
351 0.1232 -0.00000
352 0.1253 -0.00000
353 0.2667 -0.00000
354 0.3798 -0.00000
355 0.3804 -0.00000
356 0.3983 -0.00000
357 0.4319 -0.00000
358 0.4331 -0.00000
359 0.4335 -0.00000
360 0.5628 -0.00000
361 0.7440 -0.00000
362 0.7772 -0.00000
363 0.8300 -0.00000
364 1.8780 0.00000
365 1.8806 0.00000
366 1.8831 0.00000
367 1.8850 0.00000
368 1.8858 0.00000
369 1.8866 0.00000
370 2.0846 0.00000
371 2.1253 0.00000
372 2.1772 0.00000
373 2.1935 0.00000
374 2.1983 0.00000
375 2.2081 0.00000
376 2.2212 0.00000
377 2.2296 0.00000
378 2.3380 0.00000
379 2.3982 0.00000
380 2.4053 0.00000
381 2.4134 0.00000
382 2.4191 0.00000
383 2.4228 0.00000
384 2.4828 0.00000
385 2.5452 0.00000
386 2.5519 0.00000
387 2.5898 0.00000
388 2.8860 0.00000
389 2.8917 0.00000
390 2.8986 0.00000
391 3.3925 0.00000
392 3.4935 0.00000
393 3.5133 0.00000
394 3.5244 0.00000
395 3.5439 0.00000
396 3.6173 0.00000
397 3.8561 0.00000
398 4.3046 0.00000
399 4.3813 0.00000
400 4.4858 0.00000
401 4.5234 0.00000
402 4.5418 0.00000
403 4.5899 0.00000
404 4.7960 0.00000
405 4.8399 0.00000
406 5.2428 0.00000
407 5.3208 0.00000
408 5.3427 0.00000
409 5.3631 0.00000
410 5.3959 0.00000
411 5.4211 0.00000
412 5.4653 0.00000
413 5.5776 0.00000
414 5.7341 0.00000
415 5.8031 0.00000
416 5.8592 0.00000
417 5.8852 0.00000
418 5.8988 0.00000
419 5.9380 0.00000
420 5.9514 0.00000
421 6.0577 0.00000
422 6.2927 0.00000
423 6.3548 0.00000
424 6.3975 0.00000
425 6.4221 0.00000
426 6.4288 0.00000
427 6.4600 0.00000
428 6.4848 0.00000
429 6.4997 0.00000
430 6.6401 0.00000
431 6.7394 0.00000
432 6.7885 0.00000
433 6.8398 0.00000
434 6.8463 0.00000
435 6.8886 0.00000
436 6.9251 0.00000
437 7.0545 0.00000
438 7.1624 0.00000
439 7.1919 0.00000
440 7.2510 0.00000
441 7.3037 0.00000
442 7.3398 0.00000
443 7.3917 0.00000
444 7.4113 0.00000
445 7.4404 0.00000
446 7.4493 0.00000
447 7.4719 0.00000
448 7.5093 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5561 1.00000
2 -21.5587 1.00000
3 -21.1132 1.00000
4 -20.5078 1.00000
5 -12.6996 1.00000
6 -9.7960 1.00000
7 -9.5380 1.00000
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11 -8.2444 1.00000
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27 -6.7430 1.00000
28 -6.6821 1.00000
29 -6.6740 1.00000
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50 -5.9672 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) -37.83168
E6 (eV) : -20.0137
E8 (eV) : -17.8179
% 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 392354.37813392185.00906************ -229.52095 -154.70519 127.95252
Hartree402681.32757402504.19094************ -195.06715 -132.81163 96.04174
E(xc) -2991.56381 -2991.37424 -3009.73252 -0.12124 -0.16499 0.09130
Local ************************813814.31616 423.35553 291.10771 -219.32180
n-local 305.00212 301.92199 244.96304 0.61465 1.84118 2.09124
augment 3338.05364 3338.62896 3448.30933 -0.28878 -1.00858 -0.70859
Kinetic 9879.87426 9861.92020 10142.38383 0.55795 -3.45731 -5.54207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80402 -39.75014 -26.91646 0.02695 0.01907 -0.01240
-------------------------------------------------------------------------------------
Total -67.35973 -67.62773 -2.49118 -0.44305 0.82026 0.59193
in kB -34.89618 -35.03502 -1.29057 -0.22952 0.42494 0.30666
external pressure = -23.74 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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-.352E+01 -.199E+01 -.764E+03 0.347E+01 0.199E+01 0.764E+03 0.545E-01 -.271E-01 0.476E+00 -.340E-02 0.380E-02 -.641E+00
0.525E+01 -.234E+02 -.777E+03 -.523E+01 0.230E+02 0.778E+03 -.413E-01 0.402E+00 -.141E+00 0.476E-02 0.502E-03 -.634E+00
-.426E+01 0.792E+01 -.756E+03 0.432E+01 -.790E+01 0.756E+03 -.552E-01 -.432E-01 0.503E+00 0.438E-02 0.886E-02 -.638E+00
0.274E+02 0.624E+02 -.243E+04 -.271E+02 -.628E+02 0.243E+04 -.342E+00 0.372E+00 0.118E+01 0.111E-01 0.450E-02 -.198E+00
0.368E+02 0.624E+02 -.260E+04 -.368E+02 -.625E+02 0.260E+04 -.486E-01 0.440E-01 0.106E+01 0.314E-02 0.238E-02 -.194E+00
0.776E+02 0.509E+02 -.253E+04 -.780E+02 -.516E+02 0.253E+04 0.301E+00 0.657E+00 0.134E+01 0.744E-03 0.950E-03 -.205E+00
-.525E+01 0.836E+02 -.256E+04 0.524E+01 -.835E+02 0.256E+04 0.123E-01 -.642E-01 0.745E+00 0.518E-02 0.913E-02 -.194E+00
0.371E+02 -.790E+02 -.241E+04 -.367E+02 0.794E+02 0.241E+04 -.331E+00 -.313E+00 0.195E+01 0.847E-02 -.181E-02 -.185E+00
0.195E+02 -.248E+02 -.260E+04 -.197E+02 0.251E+02 0.260E+04 0.104E+00 -.341E+00 0.101E+01 0.184E-02 0.373E-02 -.196E+00
0.528E+02 -.175E+02 -.258E+04 -.534E+02 0.176E+02 0.258E+04 0.603E+00 -.848E-01 0.137E+01 -.198E-02 -.274E-02 -.202E+00
0.860E+01 0.861E+01 -.263E+04 -.863E+01 -.855E+01 0.263E+04 0.307E-01 -.694E-01 0.100E+01 -.596E-03 0.220E-03 -.194E+00
0.834E+01 0.111E+02 -.263E+04 -.832E+01 -.111E+02 0.263E+04 -.398E-01 -.336E-02 0.985E+00 -.451E-02 0.592E-03 -.197E+00
-.214E+02 0.125E+02 -.261E+04 0.214E+02 -.125E+02 0.261E+04 0.750E-01 0.206E-01 0.980E+00 -.104E-01 -.149E-02 -.199E+00
-.393E+02 0.242E+02 -.261E+04 0.393E+02 -.242E+02 0.261E+04 0.600E-02 -.284E-01 0.946E+00 -.389E-02 0.864E-02 -.199E+00
-.904E+02 0.241E+02 -.250E+04 0.903E+02 -.243E+02 0.250E+04 0.114E+00 0.144E+00 0.154E+00 -.160E-02 0.249E-02 -.195E+00
-.204E+02 -.394E+02 -.262E+04 0.204E+02 0.394E+02 0.261E+04 0.424E-01 0.454E-01 0.103E+01 -.363E-02 -.738E-02 -.196E+00
-.438E+02 -.877E+02 -.247E+04 0.443E+02 0.875E+02 0.247E+04 -.417E+00 0.276E+00 -.788E-01 0.275E-02 -.721E-02 -.198E+00
-.778E+01 -.682E+02 -.260E+04 0.797E+01 0.685E+02 0.259E+04 -.194E+00 -.251E+00 0.969E+00 0.227E-02 -.381E-02 -.197E+00
-.557E+02 -.355E+02 -.259E+04 0.557E+02 0.355E+02 0.259E+04 0.152E-01 0.244E-01 0.100E+01 -.961E-02 -.796E-02 -.197E+00
-.201E+02 0.310E+02 -.226E+03 0.201E+02 -.317E+02 0.218E+03 -.103E+00 0.604E+00 0.757E+01 0.148E-03 -.164E-03 0.160E-01
-.159E+02 -.159E+02 -.234E+03 0.159E+02 0.155E+02 0.229E+03 0.478E-01 0.569E+00 0.617E+01 0.454E-03 -.436E-03 0.153E-01
-.790E+00 0.394E+02 -.318E+03 0.423E+01 -.444E+02 0.321E+03 -.349E+01 0.528E+01 -.227E+01 0.141E-02 -.192E-02 0.177E-01
-.122E+02 -.884E+02 -.347E+03 0.150E+02 0.952E+02 0.350E+03 -.281E+01 -.689E+01 -.353E+01 0.107E-02 0.252E-02 0.187E-01
-.142E+03 -.269E+03 -.176E+04 0.156E+03 0.303E+03 0.178E+04 -.138E+02 -.346E+02 -.164E+02 0.327E-02 0.218E-02 0.107E+00
0.168E+03 -.618E+02 -.188E+04 -.204E+03 0.528E+02 0.186E+04 0.356E+02 0.930E+01 0.153E+02 -.311E-02 -.254E-02 0.106E+00
-.201E+03 0.232E+03 -.176E+04 0.224E+03 -.258E+03 0.178E+04 -.228E+02 0.258E+02 -.232E+02 0.298E-02 -.246E-02 0.108E+00
0.261E+03 0.138E+03 -.174E+04 -.301E+03 -.153E+03 0.173E+04 0.400E+02 0.155E+02 0.113E+02 -.342E-03 -.351E-02 0.110E+00
-.572E+02 -.101E+02 -.191E+04 0.539E+02 0.107E+02 0.193E+04 0.293E+01 -.995E+00 -.179E+02 0.204E-02 -.553E-03 0.111E+00
-----------------------------------------------------------------------------------------------
-.353E+02 -.148E+02 0.506E+02 -.568E-13 -.711E-13 0.909E-12 0.353E+02 0.148E+02 -.247E+02 0.729E-02 -.757E-02 -.258E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96034 6.34613 0.04990 -0.001344 0.001240 0.000783
9.57580 8.74849 0.04915 -0.000505 0.002776 -0.002501
8.19050 6.34700 0.05810 -0.001829 0.005684 0.021931
6.80381 8.74774 0.05840 -0.001424 -0.001207 0.024683
12.34532 3.94555 0.04946 -0.001709 0.002051 -0.010479
10.96123 1.54761 0.04937 0.001519 -0.000546 0.006626
9.57681 3.94618 0.05180 -0.001414 0.004470 0.008954
2.64506 1.54694 0.04525 0.001568 0.002911 -0.013340
15.11931 8.74800 0.05901 0.005086 0.000527 0.026124
13.73143 6.34740 0.05437 0.003069 0.006931 0.002076
12.34564 8.74754 0.05426 0.001067 0.003535 0.005422
5.41843 6.34687 0.05556 0.003063 0.005152 0.031201
8.19043 1.54663 0.05127 -0.000128 0.002610 0.006700
6.80488 3.94642 0.05908 0.003868 0.005369 0.016096
5.41727 1.54557 0.05472 0.002496 0.001658 0.002166
4.03150 3.94498 0.05463 0.004166 0.004086 -0.005048
12.34633 7.14480 2.34827 -0.002608 -0.001717 -0.029570
10.95940 4.74308 2.34943 -0.010689 -0.004221 -0.021832
9.57282 7.14828 2.34830 0.000992 -0.000512 -0.017005
13.73462 4.74503 2.34412 -0.011626 -0.001749 -0.042693
10.95990 9.54465 2.35132 -0.001517 -0.005788 -0.021939
4.03330 2.34412 2.34805 -0.010315 -0.009603 -0.042559
8.19011 9.54554 2.34412 0.001354 -0.005199 -0.018779
12.34650 2.34135 2.34500 -0.018908 -0.016820 -0.038544
8.18346 4.74833 2.35844 0.009847 -0.001309 -0.011581
6.79784 7.14097 2.36553 0.002003 0.005159 0.016254
5.41712 4.74614 2.35886 0.000555 -0.001688 -0.030314
15.12248 7.14179 2.35956 -0.002419 0.002978 -0.002065
9.57465 2.34343 2.34924 0.005551 -0.012621 -0.022760
13.73095 9.54304 2.34997 -0.001144 0.000073 -0.014241
6.80071 2.34440 2.35173 0.013719 -0.010112 -0.027969
16.50469 9.53454 2.35931 0.001368 -0.005282 -0.003681
5.42117 3.13672 4.60914 -0.001681 -0.021607 -0.046746
4.02692 5.53593 4.60845 -0.008241 -0.019550 -0.024155
2.63597 3.13583 4.59340 -0.032107 -0.018128 -0.058652
12.33997 5.53285 4.59729 -0.015906 -0.008475 -0.036139
6.80639 0.74084 4.60607 0.004125 -0.003792 -0.019298
10.95781 7.93509 4.60475 0.001921 -0.001296 -0.023749
4.02791 0.73804 4.60289 -0.005274 -0.003771 -0.023516
13.73002 7.94258 4.60572 -0.007403 -0.001176 -0.017930
9.57107 5.53347 4.60996 -0.004834 -0.000767 -0.015364
8.19323 3.14144 4.60875 0.011597 -0.008609 -0.022624
6.79574 5.54139 4.63547 -0.007002 -0.029387 -0.017689
10.95532 3.13730 4.61222 -0.012886 -0.012968 -0.018566
8.18867 7.93908 4.60919 -0.002407 0.001633 -0.011392
1.25362 0.73620 4.60145 -0.007398 -0.024478 -0.010871
5.41667 7.91741 4.65008 -0.008614 0.003773 -0.000268
9.57648 0.73908 4.60224 0.006046 -0.013920 -0.009161
6.81266 3.90358 6.90596 -0.005947 -0.039282 0.024063
5.41547 1.52088 6.90196 -0.008521 -0.029995 0.024781
4.00894 3.89301 6.86683 -0.027393 -0.025974 -0.010944
8.18560 1.52805 6.91312 0.009862 -0.017038 0.019973
5.39806 6.30281 6.93972 0.022939 0.002055 0.014008
15.10491 8.74632 6.89888 -0.012341 -0.008831 0.049413
13.69869 6.33271 6.87501 -0.021278 -0.013391 0.003576
12.33777 8.73471 6.90023 -0.006240 -0.007181 0.025521
2.64000 1.52393 6.90028 -0.022311 -0.026461 0.016981
12.33562 3.92560 6.90313 -0.017677 -0.006722 0.024154
10.95668 1.53055 6.90484 -0.005909 -0.005521 0.040037
9.57242 3.92542 6.93396 0.006623 0.000490 0.022228
9.57029 8.72718 6.90032 -0.007576 -0.007065 0.028426
8.19889 6.32594 6.91549 0.007695 -0.011186 0.047792
6.80906 8.73797 6.90516 -0.003132 -0.005713 0.050760
10.95299 6.32729 6.90404 -0.016888 -0.000764 0.030881
8.79084 3.21999 9.24099 -0.103001 -0.041137 -0.515568
8.33436 5.61651 9.04654 0.041813 0.241092 0.398353
5.61769 5.12721 9.43037 -0.040803 0.212225 0.075630
5.41164 6.71031 9.50346 -0.035783 -0.086537 0.111306
8.36371 5.73912 10.07205 -0.096371 -0.174514 -0.331134
5.05759 5.90391 9.07588 0.209039 0.264131 0.213689
8.80313 3.26326 10.23021 0.340458 0.026882 0.655944
6.48642 4.08064 10.30325 0.242307 0.356552 0.088947
7.84589 4.40961 10.83341 -0.353214 -0.412431 -0.544810
-----------------------------------------------------------------------------------
total drift: 0.000736 0.000050 -0.000299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7083695247 eV
energy without entropy= -455.7082131591 energy(sigma->0) = -455.70831740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.789
2 0.375 0.214 7.200 7.789
3 0.375 0.213 7.200 7.789
4 0.375 0.214 7.200 7.789
5 0.374 0.213 7.202 7.790
6 0.375 0.212 7.203 7.790
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.789
9 0.375 0.214 7.200 7.789
10 0.374 0.213 7.201 7.789
11 0.375 0.214 7.200 7.789
12 0.376 0.212 7.201 7.789
13 0.375 0.213 7.201 7.789
14 0.375 0.214 7.200 7.789
15 0.375 0.214 7.200 7.789
16 0.375 0.214 7.201 7.789
17 0.365 0.273 7.196 7.834
18 0.365 0.273 7.194 7.832
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.199 7.837
21 0.366 0.273 7.196 7.835
22 0.365 0.273 7.196 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.195 7.832
25 0.364 0.272 7.199 7.835
26 0.365 0.272 7.195 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.831
30 0.366 0.273 7.195 7.834
31 0.366 0.273 7.196 7.834
32 0.364 0.271 7.199 7.835
33 0.366 0.274 7.200 7.839
34 0.366 0.275 7.201 7.842
35 0.366 0.274 7.200 7.840
36 0.366 0.274 7.199 7.839
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.272 7.199 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.202 7.839
42 0.365 0.273 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.365 0.273 7.202 7.840
45 0.365 0.272 7.203 7.840
46 0.365 0.273 7.199 7.837
47 0.366 0.275 7.193 7.834
48 0.366 0.273 7.200 7.838
49 0.373 0.216 7.218 7.807
50 0.376 0.216 7.204 7.796
51 0.376 0.215 7.218 7.808
52 0.377 0.218 7.204 7.799
53 0.358 0.246 7.166 7.770
54 0.375 0.213 7.212 7.800
55 0.374 0.213 7.214 7.801
56 0.377 0.216 7.203 7.796
57 0.376 0.216 7.203 7.796
58 0.376 0.215 7.205 7.796
59 0.376 0.216 7.203 7.795
60 0.379 0.220 7.210 7.809
61 0.376 0.216 7.203 7.795
62 0.380 0.222 7.218 7.821
63 0.374 0.213 7.211 7.798
64 0.376 0.217 7.203 7.796
65 1.139 0.641 0.340 2.121
66 1.098 0.613 0.306 2.017
67 1.105 0.701 0.326 2.132
68 1.168 0.618 0.348 2.134
69 0.151 0.631 0.000 0.782
70 0.147 0.639 0.000 0.786
71 0.150 0.636 0.000 0.786
72 0.152 0.629 0.000 0.781
73 0.518 0.671 0.099 1.287
--------------------------------------------------
tot 29.32 21.42 462.26 513.00
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): 6489.834
User time (sec): 4921.823
System time (sec): 1568.011
Elapsed time (sec): 6493.587
Maximum memory used (kb): 217288.
Average memory used (kb): N/A
Minor page faults: 561782
Major page faults: 7
Voluntary context switches: 3260