./iterations/neb0_image05_iter28_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:05:11
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 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 2.81
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
27 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 24 2.77 17 2.77 44 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.81
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 44 2.77 20 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.76 26 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78
23 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.81 16 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 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 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 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 22 2.77 51 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 52 2.80 56 2.80
38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.80 64 2.80
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 29 2.77 48 2.77 41 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.78
41 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.76 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 2.78 54 2.78 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.76 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 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- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 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 0.158 0.657 0.239- 68 2.58 67 2.76 51 2.78 55 2.79 49 2.79 62 2.80 43 2.80 47 2.80
54 2.80 34 2.81 63 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.27 64 2.75 60 2.77 61 2.77 63 2.78 49 2.79 43 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 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 36 2.80
38 2.80
65 0.625 0.336 0.318- 71 1.01 66 2.44 60 2.53
66 0.460 0.584 0.312- 69 1.01 62 2.27 65 2.44
67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.76
68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58
69 0.456 0.598 0.346- 66 1.01
70 0.149 0.614 0.313- 68 0.97 67 1.01
71 0.624 0.340 0.353- 65 1.01
72 0.373 0.425 0.355-
73 0.478 0.459 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658092800 0.660926450 0.001751850
0.408106160 0.911112800 0.001734500
0.408216820 0.661003590 0.001996480
0.158121770 0.911061470 0.002002170
0.908025190 0.410900730 0.001745980
0.908047960 0.161154750 0.001726900
0.658285580 0.410954250 0.001803280
0.157996970 0.161073450 0.001616760
0.908110420 0.911079980 0.002018060
0.907971530 0.661030470 0.001895650
0.657992380 0.911015480 0.001889450
0.158177230 0.660995660 0.001903900
0.658189770 0.161042960 0.001788600
0.408241540 0.410972700 0.002028780
0.408101500 0.160943970 0.001907540
0.158152410 0.410836790 0.001906890
0.741502440 0.744133050 0.080887780
0.741505310 0.493997060 0.080912570
0.491173970 0.744482480 0.080876150
0.991737770 0.494200590 0.080776600
0.491471460 0.994086590 0.080979890
0.241705500 0.244168170 0.080898380
0.241592950 0.994183030 0.080737230
0.991681350 0.243904950 0.080784800
0.490803470 0.494506590 0.081205360
0.241263860 0.743691650 0.081408830
0.241399270 0.494303980 0.081249230
0.992065240 0.743771940 0.081234960
0.741483430 0.244108250 0.080914550
0.741498040 0.993900300 0.080926770
0.491225270 0.244196880 0.081000680
0.992082340 0.993086650 0.081215010
0.325531030 0.326770180 0.158705030
0.074922780 0.576613300 0.158638260
0.074550180 0.326668250 0.158177100
0.824926220 0.576259610 0.158275230
0.575280620 0.077137260 0.158538550
0.575091000 0.826439940 0.158504140
0.324853630 0.076858760 0.158438520
0.824790850 0.827174780 0.158529960
0.575154620 0.576271760 0.158656970
0.575304260 0.327190520 0.158646500
0.324309950 0.577203630 0.159520980
0.824746300 0.326768560 0.158748310
0.325109470 0.826862160 0.158621170
0.074696880 0.076746150 0.158380540
0.076235450 0.824644030 0.159960910
0.825173180 0.077031790 0.158401600
0.411095040 0.406722760 0.237708480
0.409175940 0.158475680 0.237536120
0.158867970 0.405644010 0.236438920
0.658680300 0.159151600 0.237912760
0.158475180 0.656624680 0.238924880
0.906921190 0.910945980 0.237395350
0.905827900 0.659589910 0.236667540
0.657963010 0.909676240 0.237489030
0.158746490 0.158793580 0.237489170
0.908232550 0.408850460 0.237572740
0.908555250 0.159387790 0.237631430
0.658992270 0.408822810 0.238588050
0.408729650 0.908958930 0.237490030
0.410136100 0.658810960 0.238072680
0.159080610 0.910101150 0.237615780
0.658488430 0.658978960 0.237612270
0.625174030 0.335808620 0.317722050
0.459542190 0.584298010 0.311939690
0.239775150 0.534441340 0.324425930
0.139452600 0.698171650 0.326683390
0.456115380 0.598206270 0.346301020
0.149084910 0.614221670 0.312564660
0.623904090 0.340058040 0.352573490
0.372881650 0.424905620 0.354529910
0.477568160 0.459204360 0.372426660
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)
0.65809280 0.66092645 0.00175185
0.40810616 0.91111280 0.00173450
0.40821682 0.66100359 0.00199648
0.15812177 0.91106147 0.00200217
0.90802519 0.41090073 0.00174598
0.90804796 0.16115475 0.00172690
0.65828558 0.41095425 0.00180328
0.15799697 0.16107345 0.00161676
0.90811042 0.91107998 0.00201806
0.90797153 0.66103047 0.00189565
0.65799238 0.91101548 0.00188945
0.15817723 0.66099566 0.00190390
0.65818977 0.16104296 0.00178860
0.40824154 0.41097270 0.00202878
0.40810150 0.16094397 0.00190754
0.15815241 0.41083679 0.00190689
0.74150244 0.74413305 0.08088778
0.74150531 0.49399706 0.08091257
0.49117397 0.74448248 0.08087615
0.99173777 0.49420059 0.08077660
0.49147146 0.99408659 0.08097989
0.24170550 0.24416817 0.08089838
0.24159295 0.99418303 0.08073723
0.99168135 0.24390495 0.08078480
0.49080347 0.49450659 0.08120536
0.24126386 0.74369165 0.08140883
0.24139927 0.49430398 0.08124923
0.99206524 0.74377194 0.08123496
0.74148343 0.24410825 0.08091455
0.74149804 0.99390030 0.08092677
0.49122527 0.24419688 0.08100068
0.99208234 0.99308665 0.08121501
0.32553103 0.32677018 0.15870503
0.07492278 0.57661330 0.15863826
0.07455018 0.32666825 0.15817710
0.82492622 0.57625961 0.15827523
0.57528062 0.07713726 0.15853855
0.57509100 0.82643994 0.15850414
0.32485363 0.07685876 0.15843852
0.82479085 0.82717478 0.15852996
0.57515462 0.57627176 0.15865697
0.57530426 0.32719052 0.15864650
0.32430995 0.57720363 0.15952098
0.82474630 0.32676856 0.15874831
0.32510947 0.82686216 0.15862117
0.07469688 0.07674615 0.15838054
0.07623545 0.82464403 0.15996091
0.82517318 0.07703179 0.15840160
0.41109504 0.40672276 0.23770848
0.40917594 0.15847568 0.23753612
0.15886797 0.40564401 0.23643892
0.65868030 0.15915160 0.23791276
0.15847518 0.65662468 0.23892488
0.90692119 0.91094598 0.23739535
0.90582790 0.65958991 0.23666754
0.65796301 0.90967624 0.23748903
0.15874649 0.15879358 0.23748917
0.90823255 0.40885046 0.23757274
0.90855525 0.15938779 0.23763143
0.65899227 0.40882281 0.23858805
0.40872965 0.90895893 0.23749003
0.41013610 0.65881096 0.23807268
0.15908061 0.91010115 0.23761578
0.65848843 0.65897896 0.23761227
0.62517403 0.33580862 0.31772205
0.45954219 0.58429801 0.31193969
0.23977515 0.53444134 0.32442593
0.13945260 0.69817165 0.32668339
0.45611538 0.59820627 0.34630102
0.14908491 0.61422167 0.31256466
0.62390409 0.34005804 0.35257349
0.37288165 0.42490562 0.35452991
0.47756816 0.45920436 0.37242666
position of ions in cartesian coordinates (Angst):
10.96001981 6.34590907 0.05089547
9.57533852 8.74808230 0.05039141
8.19009784 6.34664973 0.05800256
6.80350245 8.74758946 0.05816787
12.34499008 3.94527813 0.05072493
10.96078852 1.54733313 0.05017061
9.57644909 3.94579201 0.05238964
2.64459874 1.54655252 0.04697078
15.11865299 8.74776718 0.05862951
13.73097652 6.34690782 0.05507321
12.34526215 8.74714788 0.05489308
5.41789036 6.34657359 0.05531289
8.19001646 1.54625977 0.05196315
6.80433851 3.94596915 0.05894095
5.41676448 1.54530931 0.05541864
4.03087234 3.94466421 0.05539976
12.34602552 7.14482023 2.34998521
10.95944133 4.74313053 2.35070542
9.57259627 7.14817530 2.34964733
13.73487144 4.74508473 2.34675517
10.95956207 9.54475813 2.35266123
4.03329802 2.34438946 2.35029317
8.18971904 9.54568410 2.34561137
12.34674489 2.34186215 2.34699340
8.18276007 4.74802280 2.35921168
6.79748435 7.14058211 2.36512297
5.41651789 4.74607743 2.36048621
15.12198802 7.14135302 2.36007163
9.57395297 2.34381414 2.35076295
13.73054866 9.54296946 2.35111797
6.79985750 2.34466512 2.35326523
16.50424090 9.53515717 2.35949203
5.42056315 3.13749563 4.61076412
4.02708745 5.53637333 4.60882429
2.63739893 3.13651695 4.59542648
12.34033870 5.53297736 4.59827739
6.80568420 0.74063617 4.60592747
10.95730282 7.93509279 4.60492778
4.02768177 0.73796215 4.60302136
13.72977322 7.94214839 4.60567791
9.57121371 5.53309402 4.60936786
8.19210370 3.14153154 4.60906368
6.79529012 5.54204140 4.63446944
10.95530313 3.13748008 4.61202151
8.18812356 7.93914675 4.60832778
1.25359506 0.73688092 4.60133690
5.41658650 7.91784930 4.64725046
9.57563295 0.73962350 4.60194875
6.81241565 3.90516320 6.90600500
5.41499385 1.52160994 6.90099752
4.01001977 3.89480554 6.86912122
8.18497026 1.52809981 6.91193983
5.39696340 6.30460547 6.94134435
15.10472530 8.74648058 6.89690782
13.69922464 6.33307623 6.87576318
12.33751252 8.73428912 6.89962945
2.64027025 1.52466227 6.89963351
12.33592349 3.92559239 6.90206142
10.95661774 1.53036760 6.90376651
9.57246856 3.92532691 6.93155863
9.57031122 8.72740184 6.89965850
8.19922197 6.32559712 6.91658589
6.80880953 8.73836891 6.90331184
10.95361031 6.32721017 6.90320987
8.79277876 3.22427854 9.23059230
8.33392356 5.61015835 9.06260079
5.62101083 5.13145774 9.42535619
5.41637548 6.70352020 9.49094085
8.37303059 5.74369901 10.06088035
5.05779552 5.89747145 9.08075768
8.80225551 3.26507950 10.24311074
6.48954343 4.07974659 10.29994946
7.84032543 4.40906717 10.81989324
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4534 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4234484E+04 (-0.2539541E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.545891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750260
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407497.70117026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54764155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00303483
eigenvalues EBANDS = 2476.72755901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.48409842 eV
energy without entropy = 4234.48713325 energy(sigma->0) = 4234.48511003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4338975E+04 (-0.3936263E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.545891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750260
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407497.70117026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54764155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00422007
eigenvalues EBANDS = -1862.24640404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.49104987 eV
energy without entropy = -104.48682980 energy(sigma->0) = -104.48964318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3222230E+03 (-0.3018040E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.545891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750260
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407497.70117026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54764155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01011562
eigenvalues EBANDS = -2184.48377513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.71408526 eV
energy without entropy = -426.72420089 energy(sigma->0) = -426.71745714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8490540E+01 (-0.8384804E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.545891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750260
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407497.70117026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54764155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384411
eigenvalues EBANDS = -2192.97804363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20462528 eV
energy without entropy = -435.21846939 energy(sigma->0) = -435.20923998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2914371E+00 (-0.2903667E+00)
number of electron 674.0000011 magnetization 69.7898687
augmentation part 188.6877106 magnetization 54.5845227
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.545891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99632E+01 rms(broyden)= 0.99628E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750260
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407497.70117026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54764155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01398398
eigenvalues EBANDS = -2193.26962059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.49606238 eV
energy without entropy = -435.51004635 energy(sigma->0) = -435.50072370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.5628421E+02 (-0.1139517E+02)
number of electron 674.0000011 magnetization 66.4052590
augmentation part 198.5117820 magnetization 48.1307911
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.003164 electrons x Angstroem
Tr[quadrupol] -14242.474297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.025007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67592E+01 rms(broyden)= 0.67590E+01
rms(prec ) = 0.69387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62737626
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406769.17388688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.75405718
PAW double counting = 52097.90095169 -50389.19963502
entropy T*S EENTRO = 0.00019258
eigenvalues EBANDS = -2782.52458263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.21185016 eV
energy without entropy = -379.21204274 energy(sigma->0) = -379.21191435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9861
total energy-change (2. order) :-0.1133481E+03 (-0.1534572E+02)
number of electron 674.0000011 magnetization 63.2716103
augmentation part 194.6545270 magnetization 52.3905923
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.427425 electrons x Angstroem
Tr[quadrupol] -14268.393554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005345 eV
added-field ion interaction 9.754003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88762E+01 rms(broyden)= 0.88760E+01
rms(prec ) = 0.98669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
1.4280 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40104194
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407606.90086123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28811994
PAW double counting = 57333.14293596 -55671.04497398
entropy T*S EENTRO = -0.00786108
eigenvalues EBANDS = -2007.84206181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.55998361 eV
energy without entropy = -492.55212253 energy(sigma->0) = -492.55736325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9809
total energy-change (2. order) : 0.1097402E+03 (-0.5752741E+01)
number of electron 674.0000011 magnetization 61.2770700
augmentation part 201.5251896 magnetization 45.9628507
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.724437 electrons x Angstroem
Tr[quadrupol] -14252.396377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015353 eV
added-field ion interaction -5.724692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30472E+01 rms(broyden)= 0.30469E+01
rms(prec ) = 0.37029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
1.9199 0.6400 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91233755
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406971.10750606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.35338867
PAW double counting = 60559.13423685 -58931.99789094
entropy T*S EENTRO = 0.00764021
eigenvalues EBANDS = -2488.52567210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81978916 eV
energy without entropy = -382.82742937 energy(sigma->0) = -382.82233590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.1575909E+03 (-0.4929751E+01)
number of electron 674.0000010 magnetization 59.2677820
augmentation part 196.5077957 magnetization 46.9543236
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.317038 electrons x Angstroem
Tr[quadrupol] -14257.140076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.321888 eV
added-field ion interaction 26.212122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94285E+01 rms(broyden)= 0.94282E+01
rms(prec ) = 0.13072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.1794 0.7385 0.3154 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.54261788
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407049.16829259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44023580
PAW double counting = 61392.12921287 -59768.64924409
entropy T*S EENTRO = 0.00495754
eigenvalues EBANDS = -2596.11388815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.41072410 eV
energy without entropy = -540.41568164 energy(sigma->0) = -540.41237661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) : 0.1609582E+03 (-0.2871601E+01)
number of electron 674.0000011 magnetization 58.2576173
augmentation part 201.2879747 magnetization 42.2378067
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.641377 electrons x Angstroem
Tr[quadrupol] -14255.956409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012035 eV
added-field ion interaction -8.895582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29681E+01 rms(broyden)= 0.29677E+01
rms(prec ) = 0.32152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.1565 0.7208 0.4888 0.2650 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74476639
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407081.87786288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73981316
PAW double counting = 62279.42795995 -60664.38033119
entropy T*S EENTRO = -0.00135103
eigenvalues EBANDS = -2362.50919545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45252440 eV
energy without entropy = -379.45117337 energy(sigma->0) = -379.45207406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.5196172E+01 (-0.7210662E+00)
number of electron 674.0000011 magnetization 57.2208339
augmentation part 201.1937934 magnetization 40.1666348
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.189527 electrons x Angstroem
Tr[quadrupol] -14255.575125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction -3.194119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14345E+01 rms(broyden)= 0.14344E+01
rms(prec ) = 0.16045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
2.0172 0.7557 0.7557 0.3533 0.2664 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45721334
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407071.20968342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98406309
PAW double counting = 62264.13668869 -60647.18740901
entropy T*S EENTRO = 0.00234088
eigenvalues EBANDS = -2373.84324212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25635190 eV
energy without entropy = -374.25869278 energy(sigma->0) = -374.25713220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.6218711E+01 (-0.3296012E+00)
number of electron 674.0000011 magnetization 56.1101273
augmentation part 200.9767859 magnetization 40.2710682
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.225925 electrons x Angstroem
Tr[quadrupol] -14254.422218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001493 eV
added-field ion interaction -1.785317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14783E+01 rms(broyden)= 0.14782E+01
rms(prec ) = 0.15666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
1.9910 0.8333 0.8333 0.5132 0.2719 0.2719 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86557281
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407058.11013086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23053127
PAW double counting = 61943.42735080 -60321.53936648
entropy T*S EENTRO = -0.00721412
eigenvalues EBANDS = -2395.74548251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.47506244 eV
energy without entropy = -380.46784832 energy(sigma->0) = -380.47265773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1556247E+01 (-0.1147554E+00)
number of electron 674.0000011 magnetization 53.6477428
augmentation part 200.7659031 magnetization 37.5056025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.281609 electrons x Angstroem
Tr[quadrupol] -14254.357043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002320 eV
added-field ion interaction -12.307952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12018E+01 rms(broyden)= 0.12018E+01
rms(prec ) = 0.12732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.0708 0.9407 0.7753 0.7753 0.3140 0.3140 0.1170 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34211102
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407076.02704986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.81560887
PAW double counting = 61946.10986684 -60323.59313905
entropy T*S EENTRO = -0.00264906
eigenvalues EBANDS = -2368.07973496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.03130954 eV
energy without entropy = -382.02866048 energy(sigma->0) = -382.03042652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) :-0.1379786E+01 (-0.4459189E-01)
number of electron 674.0000011 magnetization 50.0995434
augmentation part 200.5875891 magnetization 34.0674606
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.194186 electrons x Angstroem
Tr[quadrupol] -14256.086944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction -3.852025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83314E+00 rms(broyden)= 0.83313E+00
rms(prec ) = 0.84899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.1404 1.0968 1.0968 0.6769 0.6769 0.1170 0.3234 0.2924 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79925505
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407124.27667139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41995928
PAW double counting = 62125.86162299 -60504.79216973
entropy T*S EENTRO = -0.01285753
eigenvalues EBANDS = -2326.81391097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41109564 eV
energy without entropy = -383.39823811 energy(sigma->0) = -383.40680980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.5236386E+01 (-0.1137867E+00)
number of electron 674.0000011 magnetization 46.8436267
augmentation part 200.4047023 magnetization 31.3579464
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.232978 electrons x Angstroem
Tr[quadrupol] -14257.137940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction -12.267854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79570E+00 rms(broyden)= 0.79568E+00
rms(prec ) = 0.83597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
2.0929 1.4990 1.1808 0.6692 0.6692 0.1170 0.3659 0.2998 0.2998 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38294086
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407174.76752174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.02814739
PAW double counting = 62119.03686108 -60497.99908116
entropy T*S EENTRO = -0.00620383
eigenvalues EBANDS = -2269.72630111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64748186 eV
energy without entropy = -388.64127803 energy(sigma->0) = -388.64541391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.4042472E+01 (-0.1295683E+00)
number of electron 674.0000011 magnetization 42.1553039
augmentation part 200.2165152 magnetization 27.5732812
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.168402 electrons x Angstroem
Tr[quadrupol] -14258.544637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000830 eV
added-field ion interaction -2.838106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69203E+00 rms(broyden)= 0.69201E+00
rms(prec ) = 0.72278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
2.3296 2.3296 1.0339 0.7270 0.7270 0.6688 0.1170 0.2099 0.3131 0.2850
0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81344771
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407207.87685124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.82198370
PAW double counting = 62004.47212652 -60382.65871563
entropy T*S EENTRO = -0.00882692
eigenvalues EBANDS = -2248.65679474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.68995395 eV
energy without entropy = -392.68112703 energy(sigma->0) = -392.68701164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) :-0.6550583E+01 (-0.2559315E+00)
number of electron 674.0000011 magnetization 37.1056956
augmentation part 200.1047294 magnetization 24.1136809
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.132901 electrons x Angstroem
Tr[quadrupol] -14259.174881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -6.205060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72310E+00 rms(broyden)= 0.72308E+00
rms(prec ) = 0.76561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
2.8263 2.8263 0.9179 0.9179 0.7417 0.7417 0.1170 0.3268 0.3268 0.3153
0.2110 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44680661
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407227.06551492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.75089784
PAW double counting = 61768.36205126 -60144.93305203
entropy T*S EENTRO = -0.01073929
eigenvalues EBANDS = -2230.19466272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24053660 eV
energy without entropy = -399.22979731 energy(sigma->0) = -399.23695684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.4977461E+01 (-0.2549784E+00)
number of electron 674.0000011 magnetization 33.9285811
augmentation part 200.0831831 magnetization 22.7451093
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.094463 electrons x Angstroem
Tr[quadrupol] -14259.722420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -5.255938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69428E+00 rms(broyden)= 0.69426E+00
rms(prec ) = 0.74529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
3.8618 2.4689 1.0354 1.0354 0.6921 0.6921 0.4615 0.1170 0.3363 0.3025
0.2728 0.2189 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39618458
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407232.30198378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.65569512
PAW double counting = 61579.10123377 -59954.43948049
entropy T*S EENTRO = -0.01321414
eigenvalues EBANDS = -2229.02010918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.21799747 eV
energy without entropy = -404.20478332 energy(sigma->0) = -404.21359275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.2861777E+01 (-0.1000791E+00)
number of electron 674.0000011 magnetization 30.6912661
augmentation part 200.0663246 magnetization 20.6938895
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.089250 electrons x Angstroem
Tr[quadrupol] -14259.930717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -5.232154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60779E+00 rms(broyden)= 0.60778E+00
rms(prec ) = 0.64479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
4.5378 2.3478 1.1218 1.1218 0.6727 0.6727 0.5399 0.4714 0.1170 0.3150
0.2800 0.2800 0.2086 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41999572
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407229.21632991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55800721
PAW double counting = 61550.38901900 -59925.67237751
entropy T*S EENTRO = -0.01149411
eigenvalues EBANDS = -2232.95027116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07977412 eV
energy without entropy = -407.06828001 energy(sigma->0) = -407.07594275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.2578463E+01 (-0.8320533E-01)
number of electron 674.0000011 magnetization 24.8047551
augmentation part 200.0347994 magnetization 15.7737098
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.091131 electrons x Angstroem
Tr[quadrupol] -14260.002168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -5.342479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50434E+00 rms(broyden)= 0.50433E+00
rms(prec ) = 0.52972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
7.1470 2.1089 1.4055 1.4055 0.7988 0.7988 0.7404 0.5708 0.1170 0.3506
0.3030 0.3030 0.2561 0.2106 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30966132
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407221.43632435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42052401
PAW double counting = 61585.33398240 -59961.15935354
entropy T*S EENTRO = -0.00773505
eigenvalues EBANDS = -2240.52266902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65823759 eV
energy without entropy = -409.65050254 energy(sigma->0) = -409.65565924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12620
total energy-change (2. order) :-0.2922039E+01 (-0.1692853E+00)
number of electron 674.0000011 magnetization 21.0693731
augmentation part 200.0580604 magnetization 14.4671749
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.072643 electrons x Angstroem
Tr[quadrupol] -14259.763765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -3.825143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50196E+00 rms(broyden)= 0.50195E+00
rms(prec ) = 0.52126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
8.5919 2.0448 1.5439 1.5439 0.8356 0.8356 0.7134 0.5974 0.1170 0.3661
0.3089 0.3089 0.2584 0.2584 0.2100 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82708558
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407192.53910251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83201010
PAW double counting = 61628.56359655 -60005.45962225
entropy T*S EENTRO = -0.03000843
eigenvalues EBANDS = -2270.17791265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58027696 eV
energy without entropy = -412.55026852 energy(sigma->0) = -412.57027414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.1340436E+01 (-0.4150529E-01)
number of electron 674.0000011 magnetization 20.2065346
augmentation part 200.0740413 magnetization 15.4885135
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.056163 electrons x Angstroem
Tr[quadrupol] -14259.444227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -2.789786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53278E+00 rms(broyden)= 0.53277E+00
rms(prec ) = 0.55584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
8.5961 2.0452 1.5441 1.5441 0.8359 0.8359 0.7129 0.5976 0.1170 0.3660
0.3089 0.3089 0.2583 0.2583 0.2100 0.1965 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86250535
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407169.37646663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42586313
PAW double counting = 61622.72902983 -60000.04403649
entropy T*S EENTRO = -0.02690747
eigenvalues EBANDS = -2293.89437691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92071254 eV
energy without entropy = -413.89380507 energy(sigma->0) = -413.91174338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.6680402E+00 (-0.4919073E-02)
number of electron 674.0000011 magnetization 20.2441534
augmentation part 200.0824094 magnetization 15.9601411
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.040844 electrons x Angstroem
Tr[quadrupol] -14259.407243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.663250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53396E+00 rms(broyden)= 0.53396E+00
rms(prec ) = 0.56154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
8.4689 2.0134 1.5500 1.5500 0.8303 0.8303 0.7146 0.5985 0.3575 0.1170
0.3745 0.3161 0.3161 0.2654 0.2654 0.2100 0.1968 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98908474
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407164.38165008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74496191
PAW double counting = 61609.26133535 -59986.55471141
entropy T*S EENTRO = -0.02356981
eigenvalues EBANDS = -2300.02788010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58875276 eV
energy without entropy = -414.56518295 energy(sigma->0) = -414.58089615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.5000466E-01 (-0.1062440E-02)
number of electron 674.0000011 magnetization 20.2282039
augmentation part 200.0841757 magnetization 15.9281814
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.041049 electrons x Angstroem
Tr[quadrupol] -14259.413884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.671590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53274E+00 rms(broyden)= 0.53274E+00
rms(prec ) = 0.56033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
8.6252 1.9844 1.5831 1.5831 0.8304 0.8304 0.4694 0.7199 0.5968 0.3732
0.1170 0.3157 0.3157 0.2647 0.2647 0.2101 0.1967 0.1438 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98074370
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407164.54605120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69480089
PAW double counting = 61610.11425942 -59987.41461064
entropy T*S EENTRO = -0.02376319
eigenvalues EBANDS = -2299.84781307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63875742 eV
energy without entropy = -414.61499423 energy(sigma->0) = -414.63083636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) : 0.1361660E-02 (-0.2844043E-03)
number of electron 674.0000011 magnetization 20.4502107
augmentation part 200.0898907 magnetization 16.1697191
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.035026 electrons x Angstroem
Tr[quadrupol] -14259.391697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.321823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54051E+00 rms(broyden)= 0.54051E+00
rms(prec ) = 0.57004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
8.5655 1.9901 1.5980 1.5980 0.9634 0.8323 0.8323 0.7081 0.6022 0.3171
0.3171 0.1170 0.3684 0.3113 0.3113 0.2633 0.2633 0.2099 0.1972 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33052406
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407162.75237135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67864107
PAW double counting = 61610.44026626 -59987.75023669
entropy T*S EENTRO = -0.02343055
eigenvalues EBANDS = -2301.96446522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63739576 eV
energy without entropy = -414.61396521 energy(sigma->0) = -414.62958558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) : 0.1456595E-01 (-0.1807690E-03)
number of electron 674.0000011 magnetization 20.3293922
augmentation part 200.0896679 magnetization 15.9463724
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.037557 electrons x Angstroem
Tr[quadrupol] -14259.355366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.529414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53847E+00 rms(broyden)= 0.53847E+00
rms(prec ) = 0.56515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
8.4906 1.9797 1.6064 1.6064 1.2485 0.8344 0.8344 0.7028 0.6049 0.3717
0.3717 0.1170 0.3707 0.3141 0.3141 0.2648 0.2648 0.2102 0.1967 0.1963
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12292812
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407161.80230292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68477331
PAW double counting = 61607.52179703 -59984.77409918
entropy T*S EENTRO = -0.02465719
eigenvalues EBANDS = -2302.75494564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62282981 eV
energy without entropy = -414.59817263 energy(sigma->0) = -414.61461075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.7919271E-02 (-0.3978673E-04)
number of electron 674.0000011 magnetization 21.4960234
augmentation part 200.0890637 magnetization 17.1684792
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.038641 electrons x Angstroem
Tr[quadrupol] -14259.363185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.573529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53772E+00 rms(broyden)= 0.53772E+00
rms(prec ) = 0.56373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
8.1354 2.4034 1.9224 1.6288 1.6288 0.8362 0.8362 0.5952 0.5952 0.7167
0.5948 0.1170 0.3721 0.3207 0.3207 0.3074 0.3074 0.2586 0.2586 0.1966
0.2096 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07881023
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407162.14446521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67974630
PAW double counting = 61607.61611207 -59984.87561019
entropy T*S EENTRO = -0.02425007
eigenvalues EBANDS = -2302.36476886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63074908 eV
energy without entropy = -414.60649901 energy(sigma->0) = -414.62266573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14687
total energy-change (2. order) :-0.2001892E-01 (-0.8018561E-03)
number of electron 674.0000011 magnetization 24.6671756
augmentation part 200.0950026 magnetization 19.7586944
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026050 electrons x Angstroem
Tr[quadrupol] -14259.285177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.060823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54269E+00 rms(broyden)= 0.54268E+00
rms(prec ) = 0.57529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
7.7057 4.6144 1.9277 1.6167 1.6167 0.8278 0.8278 0.8233 0.8233 0.7442
0.5781 0.4634 0.4634 0.1170 0.3561 0.3038 0.3038 0.2594 0.2594 0.2456
0.1966 0.2113 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59154057
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407158.89604313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66084576
PAW double counting = 61608.84307681 -59986.05904452
entropy T*S EENTRO = -0.02801599
eigenvalues EBANDS = -2306.16680414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65076800 eV
energy without entropy = -414.62275201 energy(sigma->0) = -414.64142934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17282
total energy-change (2. order) : 0.1769774E+00 (-0.4577761E-02)
number of electron 674.0000011 magnetization 28.8267301
augmentation part 200.1177514 magnetization 22.1234634
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.011223 electrons x Angstroem
Tr[quadrupol] -14258.976541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.457011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51794E+00 rms(broyden)= 0.51793E+00
rms(prec ) = 0.54601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
7.5694 7.1327 1.8858 1.6544 1.6544 0.9612 0.9612 0.8108 0.8108 0.7041
0.5717 0.5717 0.5390 0.1170 0.3567 0.2953 0.2953 0.2836 0.2836 0.2547
0.1966 0.2110 0.2166 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19536828
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407148.61218741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91833754
PAW double counting = 61607.55383416 -59984.54773680
entropy T*S EENTRO = -0.02757151
eigenvalues EBANDS = -2317.35751146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47379055 eV
energy without entropy = -414.44621904 energy(sigma->0) = -414.46460005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17789
total energy-change (2. order) : 0.2953040E+00 (-0.9211475E-02)
number of electron 674.0000011 magnetization 32.1560878
augmentation part 200.1443143 magnetization 23.4795703
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.042718 electrons x Angstroem
Tr[quadrupol] -14258.253842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.337572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56493E+00 rms(broyden)= 0.56492E+00
rms(prec ) = 0.58131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
8.6565 7.3849 1.8186 1.8186 1.6195 1.0343 1.0343 0.8233 0.8233 0.6478
0.5726 0.5726 0.5485 0.1170 0.3583 0.3184 0.3184 0.2953 0.2953 0.2519
0.2245 0.2245 0.2111 0.1967 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98990228
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407128.58431154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45934857
PAW double counting = 61617.12289865 -59993.86301151
entropy T*S EENTRO = -0.01187959
eigenvalues EBANDS = -2338.69511008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17848657 eV
energy without entropy = -414.16660699 energy(sigma->0) = -414.17452671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17312
total energy-change (2. order) : 0.2837472E+00 (-0.6191771E-02)
number of electron 674.0000011 magnetization 28.1395600
augmentation part 200.1612372 magnetization 18.5545346
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.059406 electrons x Angstroem
Tr[quadrupol] -14257.698179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -0.594031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68094E+00 rms(broyden)= 0.68094E+00
rms(prec ) = 0.68746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
8.1179 6.5646 1.8359 1.7025 1.7025 0.9509 0.9509 0.5485 0.8081 0.8081
0.6523 0.6523 0.6620 0.4438 0.4028 0.1170 0.3298 0.3298 0.2956 0.2956
0.2455 0.2455 0.2190 0.2113 0.1966 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05824903
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407109.28288160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94555061
PAW double counting = 61652.62789889 -60029.43541373
entropy T*S EENTRO = -0.00754588
eigenvalues EBANDS = -2357.20427329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89473933 eV
energy without entropy = -413.88719345 energy(sigma->0) = -413.89222403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16880
total energy-change (2. order) :-0.5533952E+00 (-0.4525919E-02)
number of electron 674.0000011 magnetization 19.5351270
augmentation part 200.1438967 magnetization 10.9958066
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.007664 electrons x Angstroem
Tr[quadrupol] -14258.001766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.129165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56535E+00 rms(broyden)= 0.56535E+00
rms(prec ) = 0.57046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
9.8101 3.0288 3.0288 1.8404 1.7532 1.7532 0.8516 0.8516 0.8900 0.8900
0.7269 0.7269 0.6495 0.4463 0.4463 0.1170 0.3500 0.3500 0.2989 0.2989
0.2600 0.2532 0.2532 0.2125 0.2133 0.1966 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78154671
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407117.25460785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15662662
PAW double counting = 61611.95070180 -59988.60020466
entropy T*S EENTRO = -0.01293939
eigenvalues EBANDS = -2349.87293442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44813454 eV
energy without entropy = -414.43519515 energy(sigma->0) = -414.44382141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17877
total energy-change (2. order) :-0.6297310E+00 (-0.2096363E-01)
number of electron 674.0000011 magnetization 9.5682597
augmentation part 200.0774188 magnetization 5.2687884
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002293 electrons x Angstroem
Tr[quadrupol] -14258.027298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.059179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62629E+00 rms(broyden)= 0.62626E+00
rms(prec ) = 0.63205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
13.1112 3.5416 3.5416 1.8548 1.7893 1.7893 1.0725 1.0725 0.7463 0.7463
0.7498 0.7498 0.6268 0.4569 0.4311 0.4311 0.1170 0.3676 0.3061 0.3061
0.2777 0.2777 0.2493 0.2493 0.2119 0.2146 0.1966 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71156193
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407113.53989013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05868510
PAW double counting = 61570.46707947 -59947.30978587
entropy T*S EENTRO = -0.02539751
eigenvalues EBANDS = -2352.84379522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07786558 eV
energy without entropy = -415.05246807 energy(sigma->0) = -415.06939975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17883
total energy-change (2. order) :-0.5542647E+00 (-0.2325341E-01)
number of electron 674.0000011 magnetization 4.2667510
augmentation part 200.0941699 magnetization 2.8100586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.010090 electrons x Angstroem
Tr[quadrupol] -14257.939115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.320562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41653E+00 rms(broyden)= 0.41650E+00
rms(prec ) = 0.43348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
15.1758 3.5526 3.5526 1.8968 1.7001 1.7001 1.1596 1.1596 0.7396 0.7396
0.7026 0.7026 0.5970 0.5106 0.4833 0.4833 0.3655 0.1170 0.3068 0.3068
0.2801 0.2801 0.2474 0.2474 0.2157 0.2117 0.1967 0.1967 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97294226
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407101.62156936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24440047
PAW double counting = 61530.00042406 -59907.29785104
entropy T*S EENTRO = 0.01720798
eigenvalues EBANDS = -2364.35136133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63213031 eV
energy without entropy = -415.64933829 energy(sigma->0) = -415.63786630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17333
total energy-change (2. order) :-0.4040160E+00 (-0.6907178E-02)
number of electron 674.0000011 magnetization 3.8980666
augmentation part 200.1238944 magnetization 3.2808022
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.017445 electrons x Angstroem
Tr[quadrupol] -14257.842266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.450147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30654E+00 rms(broyden)= 0.30654E+00
rms(prec ) = 0.33599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
15.1629 3.5462 3.5462 1.8713 1.6903 1.6903 1.1625 1.1625 0.6996 0.6996
0.7230 0.7230 0.5994 0.5002 0.5002 0.4877 0.3659 0.1170 0.3044 0.3044
0.2776 0.2776 0.2476 0.2476 0.2152 0.2117 0.1966 0.1866 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10252172
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407096.98210326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79400693
PAW double counting = 61505.72573184 -59883.22875900
entropy T*S EENTRO = 0.00606683
eigenvalues EBANDS = -2368.85728806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03614635 eV
energy without entropy = -416.04221318 energy(sigma->0) = -416.03816863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14520
total energy-change (2. order) : 0.7181044E-02 (-0.6972726E-03)
number of electron 674.0000011 magnetization 5.6333367
augmentation part 200.1273552 magnetization 5.1268650
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.012476 electrons x Angstroem
Tr[quadrupol] -14257.774826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.284707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27266E+00 rms(broyden)= 0.27266E+00
rms(prec ) = 0.29813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
14.8470 3.5877 3.5877 1.8811 1.8811 1.6005 1.0714 1.0714 0.7041 0.7041
0.7540 0.7540 0.7233 0.7233 0.6255 0.4273 0.4273 0.4333 0.1170 0.3672
0.3061 0.3061 0.2907 0.2696 0.2501 0.2501 0.2145 0.2119 0.1966 0.1865
0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93708595
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407095.33798225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81163155
PAW double counting = 61516.48423472 -59894.06597551
entropy T*S EENTRO = 0.00425102
eigenvalues EBANDS = -2370.26588744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02896531 eV
energy without entropy = -416.03321632 energy(sigma->0) = -416.03038231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16358
total energy-change (2. order) :-0.2508918E+00 (-0.2595262E-02)
number of electron 674.0000011 magnetization 4.6238770
augmentation part 200.1285577 magnetization 3.8382737
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.012708 electrons x Angstroem
Tr[quadrupol] -14257.368636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.290006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21944E+00 rms(broyden)= 0.21944E+00
rms(prec ) = 0.23078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
17.0780 3.5418 3.5418 2.2567 2.2567 1.3794 1.2521 1.2521 0.8588 0.8588
0.7823 0.7823 0.7272 0.7272 0.6021 0.5020 0.4400 0.4400 0.1170 0.3601
0.3105 0.3105 0.2987 0.2987 0.2577 0.2480 0.2480 0.2120 0.2141 0.1966
0.1862 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36237284
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407082.82164991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51658492
PAW double counting = 61577.49325456 -59955.38016649
entropy T*S EENTRO = 0.00617516
eigenvalues EBANDS = -2381.86010482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27985708 eV
energy without entropy = -416.28603225 energy(sigma->0) = -416.28191547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17432
total energy-change (2. order) :-0.3650733E+00 (-0.5860786E-02)
number of electron 674.0000011 magnetization 1.4035069
augmentation part 200.1922712 magnetization 0.8649702
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.035083 electrons x Angstroem
Tr[quadrupol] -14256.193702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -0.591265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15182E+00 rms(broyden)= 0.15181E+00
rms(prec ) = 0.16139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
19.5049 3.4022 3.4022 2.4181 2.4181 1.3289 1.2908 1.2908 0.9010 0.9010
0.7535 0.7535 0.7185 0.7185 0.6105 0.6105 0.4626 0.4626 0.1170 0.3803
0.3803 0.3181 0.3018 0.3018 0.2754 0.2541 0.2479 0.2479 0.2119 0.2143
0.1966 0.1862 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06108246
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407038.95919936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82522378
PAW double counting = 61666.69907383 -60045.46337965
entropy T*S EENTRO = 0.00223088
eigenvalues EBANDS = -2424.21363899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64493040 eV
energy without entropy = -416.64716128 energy(sigma->0) = -416.64567402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16879
total energy-change (2. order) :-0.2260565E+00 (-0.3793384E-02)
number of electron 674.0000011 magnetization 0.2927450
augmentation part 200.2419306 magnetization 0.4586580
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.000349 electrons x Angstroem
Tr[quadrupol] -14255.495650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.018378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18455E+00 rms(broyden)= 0.18455E+00
rms(prec ) = 0.21866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
20.8139 3.3315 3.3315 2.4946 2.4946 1.3200 1.3200 1.3476 0.9089 0.9089
0.7788 0.7788 0.7250 0.7250 0.6935 0.6935 0.4896 0.4214 0.4214 0.1170
0.3584 0.3292 0.3055 0.3055 0.2913 0.2676 0.2469 0.2469 0.2301 0.2119
0.2142 0.1966 0.1861 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67076091
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -407011.55782171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41225037
PAW double counting = 61675.69280137 -60054.83253224
entropy T*S EENTRO = 0.00079599
eigenvalues EBANDS = -2451.66091821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87098687 eV
energy without entropy = -416.87178286 energy(sigma->0) = -416.87125220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15483
total energy-change (2. order) :-0.9194425E-02 (-0.1360818E-02)
number of electron 674.0000011 magnetization 0.1317722
augmentation part 200.2476557 magnetization 0.5283325
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.028978 electrons x Angstroem
Tr[quadrupol] -14255.074069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.661296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16173E+00 rms(broyden)= 0.16173E+00
rms(prec ) = 0.17899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
21.4298 3.3031 3.3031 2.5467 2.5467 1.4162 1.3205 1.3205 0.9064 0.9064
0.7928 0.7928 0.7397 0.7397 0.7376 0.7376 0.5145 0.4152 0.4152 0.1170
0.3624 0.3624 0.3136 0.3136 0.2947 0.2843 0.2525 0.2487 0.2487 0.2142
0.2120 0.1966 0.1864 0.1829 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99106266
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406998.25128965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35144397
PAW double counting = 61677.84448763 -60057.00369273
entropy T*S EENTRO = 0.00098351
eigenvalues EBANDS = -2464.21685334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88018130 eV
energy without entropy = -416.88116481 energy(sigma->0) = -416.88050913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14921
total energy-change (2. order) :-0.1856703E+00 (-0.9375858E-03)
number of electron 674.0000011 magnetization 0.1823959
augmentation part 200.2399451 magnetization 0.5920974
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.002802 electrons x Angstroem
Tr[quadrupol] -14254.737041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.147537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13544E+00 rms(broyden)= 0.13544E+00
rms(prec ) = 0.15592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
22.0291 3.2874 3.2874 2.5978 2.5978 1.6855 1.2694 1.2694 1.0170 0.8479
0.8479 0.7361 0.7361 0.7659 0.7659 0.7495 0.5443 0.5443 0.4691 0.4691
0.1170 0.3711 0.3432 0.3057 0.3057 0.3087 0.2677 0.2496 0.2496 0.2425
0.2119 0.2143 0.1966 0.1861 0.1678 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50484602
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406988.47605076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15823808
PAW double counting = 61683.13583757 -60062.24013224
entropy T*S EENTRO = 0.00165505
eigenvalues EBANDS = -2474.55392202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06585164 eV
energy without entropy = -417.06750669 energy(sigma->0) = -417.06640332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15317
total energy-change (2. order) :-0.1310134E+00 (-0.1426069E-02)
number of electron 674.0000011 magnetization 0.3607279
augmentation part 200.2270014 magnetization 0.7154204
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009025 electrons x Angstroem
Tr[quadrupol] -14254.275014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.582917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98029E-01 rms(broyden)= 0.98027E-01
rms(prec ) = 0.10194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
22.2771 3.3059 3.3059 2.6384 2.6384 1.9375 1.2582 1.2582 1.1871 0.8950
0.8950 0.7674 0.7674 0.7175 0.7175 0.6843 0.6843 0.6096 0.4510 0.4510
0.3856 0.3856 0.1170 0.3183 0.3049 0.3049 0.2895 0.2679 0.2467 0.2467
0.2465 0.2142 0.2120 0.1966 0.1862 0.1653 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06946429
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406977.18295683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02954662
PAW double counting = 61689.41082984 -60068.42716984
entropy T*S EENTRO = 0.00133953
eigenvalues EBANDS = -2485.50159530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19686502 eV
energy without entropy = -417.19820455 energy(sigma->0) = -417.19731153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14787
total energy-change (2. order) :-0.1322584E+00 (-0.9539501E-03)
number of electron 674.0000011 magnetization 1.3323308
augmentation part 200.2177459 magnetization 1.5863081
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.023934 electrons x Angstroem
Tr[quadrupol] -14253.861210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.617357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84499E-01 rms(broyden)= 0.84497E-01
rms(prec ) = 0.89487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
22.0928 3.3442 3.3442 2.9732 2.3740 1.8316 1.4411 1.1734 1.1734 1.0158
1.0158 0.8012 0.8012 0.7121 0.7121 0.7579 0.7579 0.6217 0.5378 0.4514
0.4514 0.1170 0.3586 0.3586 0.3064 0.3064 0.3046 0.2768 0.2585 0.2484
0.2484 0.2423 0.2120 0.2142 0.1966 0.1861 0.1656 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03500937
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406967.87039134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90165579
PAW double counting = 61688.51391711 -60067.42041408
entropy T*S EENTRO = 0.00066667
eigenvalues EBANDS = -2493.89324357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32912340 eV
energy without entropy = -417.32979008 energy(sigma->0) = -417.32934563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14653
total energy-change (2. order) :-0.3868504E-01 (-0.1094980E-02)
number of electron 674.0000011 magnetization 1.6534852
augmentation part 200.2150129 magnetization 1.6252940
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.030912 electrons x Angstroem
Tr[quadrupol] -14253.373470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.088901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83693E-01 rms(broyden)= 0.83692E-01
rms(prec ) = 0.89083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
22.1012 3.3500 3.3500 3.2009 2.2808 2.2808 1.4383 1.2682 1.2682 1.0982
0.8265 0.8265 0.7242 0.7242 0.7671 0.7671 0.6844 0.6757 0.6757 0.4592
0.4592 0.4172 0.1170 0.3842 0.3055 0.3055 0.3218 0.3101 0.2708 0.2589
0.2474 0.2474 0.2421 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56345409
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406954.06478136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81797312
PAW double counting = 61698.65294481 -60077.53817737
entropy T*S EENTRO = -0.00080008
eigenvalues EBANDS = -2507.20209831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36780844 eV
energy without entropy = -417.36700836 energy(sigma->0) = -417.36754175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13354
total energy-change (2. order) :-0.2245044E-02 (-0.4872502E-03)
number of electron 674.0000011 magnetization 1.1634549
augmentation part 200.2106322 magnetization 0.9859355
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.039747 electrons x Angstroem
Tr[quadrupol] -14253.087083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -2.567318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81585E-01 rms(broyden)= 0.81584E-01
rms(prec ) = 0.85212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
22.3195 3.3438 3.3438 3.2828 2.4304 2.4304 1.3741 1.3741 1.3294 1.0320
0.8904 0.8904 0.7803 0.7803 0.7162 0.7162 0.7233 0.7233 0.7029 0.5315
0.4449 0.4449 0.1170 0.3833 0.3833 0.3437 0.3052 0.3052 0.3092 0.2727
0.2582 0.2472 0.2472 0.2407 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08501947
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406946.25328160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81226596
PAW double counting = 61691.20539468 -60069.99531366
entropy T*S EENTRO = -0.00059233
eigenvalues EBANDS = -2514.62722265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37005349 eV
energy without entropy = -417.36946115 energy(sigma->0) = -417.36985604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12086
total energy-change (2. order) :-0.6098918E-01 (-0.2425896E-03)
number of electron 674.0000011 magnetization 0.8199353
augmentation part 200.2120847 magnetization 0.6987945
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.047783 electrons x Angstroem
Tr[quadrupol] -14252.953412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -2.943816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63468E-01 rms(broyden)= 0.63468E-01
rms(prec ) = 0.68458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
22.5399 4.4287 3.3469 3.3469 2.3458 2.3458 1.4599 1.4009 1.4009 1.1404
1.1404 0.8786 0.8786 0.7826 0.7826 0.7180 0.7180 0.6982 0.6982 0.6228
0.4495 0.4495 0.4672 0.1170 0.3674 0.3480 0.3044 0.3044 0.3118 0.2920
0.2709 0.2555 0.2470 0.2470 0.2404 0.2120 0.2142 0.1966 0.1861 0.1655
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70849999
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406942.43821253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76014298
PAW double counting = 61676.92688707 -60055.64729077
entropy T*S EENTRO = -0.00024869
eigenvalues EBANDS = -2518.14449737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43104266 eV
energy without entropy = -417.43079397 energy(sigma->0) = -417.43095977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13690
total energy-change (2. order) :-0.7160913E-01 (-0.8765454E-03)
number of electron 674.0000011 magnetization 1.0076038
augmentation part 200.2201483 magnetization 0.8924033
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.059824 electrons x Angstroem
Tr[quadrupol] -14252.526242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -3.507117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52042E-01 rms(broyden)= 0.52042E-01
rms(prec ) = 0.57318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
22.5890 5.5098 3.3462 3.3462 2.2669 2.2669 1.9139 1.2730 1.2730 1.2863
1.2863 0.8709 0.8709 0.7732 0.7732 0.7174 0.7174 0.6949 0.6949 0.6305
0.5195 0.4531 0.4531 0.3886 0.3886 0.1170 0.3409 0.3055 0.3055 0.3059
0.2798 0.2606 0.2480 0.2480 0.2498 0.2430 0.2120 0.2142 0.1966 0.1861
0.1655 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14516158
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406929.22040159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64916475
PAW double counting = 61674.73043749 -60053.48553276
entropy T*S EENTRO = 0.00007117
eigenvalues EBANDS = -2530.72522910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50265180 eV
energy without entropy = -417.50272297 energy(sigma->0) = -417.50267552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13161
total energy-change (2. order) :-0.6870874E-01 (-0.6293373E-03)
number of electron 674.0000011 magnetization 0.7291620
augmentation part 200.2269908 magnetization 0.5382263
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.070752 electrons x Angstroem
Tr[quadrupol] -14252.206695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -3.725546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42729E-01 rms(broyden)= 0.42728E-01
rms(prec ) = 0.47383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
22.9907 7.4302 3.3446 3.3446 2.4104 2.4104 2.2254 1.2778 1.2778 1.3097
1.3097 0.8747 0.8747 0.8412 0.8412 0.7211 0.7211 0.7320 0.7320 0.6405
0.6405 0.4900 0.4492 0.4492 0.1170 0.3645 0.3645 0.3059 0.3059 0.3199
0.3149 0.2696 0.2636 0.2467 0.2467 0.2483 0.2394 0.2120 0.2142 0.1966
0.1861 0.1655 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92669025
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406918.21604335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52707512
PAW double counting = 61681.65004331 -60060.46283361
entropy T*S EENTRO = -0.00003358
eigenvalues EBANDS = -2541.39993534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57136054 eV
energy without entropy = -417.57132696 energy(sigma->0) = -417.57134935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12350
total energy-change (2. order) :-0.1606744E+00 (-0.3616832E-03)
number of electron 674.0000011 magnetization 0.3629350
augmentation part 200.2297423 magnetization 0.2143136
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.079547 electrons x Angstroem
Tr[quadrupol] -14252.000632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -3.951320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34898E-01 rms(broyden)= 0.34897E-01
rms(prec ) = 0.37964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
23.4140 8.7417 3.3460 3.3460 2.4009 2.4009 2.2621 1.4110 1.4110 1.2567
1.2567 0.9497 0.9497 0.8323 0.8323 0.7209 0.7209 0.7410 0.7410 0.6418
0.6418 0.5345 0.4493 0.4493 0.4136 0.1170 0.3743 0.3355 0.3296 0.3054
0.3054 0.3032 0.2732 0.2589 0.2477 0.2477 0.2420 0.2420 0.2120 0.2142
0.1966 0.1861 0.1655 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70087835
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406911.49332998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34243655
PAW double counting = 61681.39709621 -60060.22058313
entropy T*S EENTRO = -0.00002782
eigenvalues EBANDS = -2547.86218175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73203492 eV
energy without entropy = -417.73200710 energy(sigma->0) = -417.73202565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.1038781E+00 (-0.9860965E-04)
number of electron 674.0000011 magnetization 0.0506533
augmentation part 200.2282232 magnetization -0.0276352
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087590 electrons x Angstroem
Tr[quadrupol] -14251.966281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.089507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21289E-01 rms(broyden)= 0.21289E-01
rms(prec ) = 0.24606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
23.6671 8.6553 3.3678 3.3678 2.2027 2.2027 1.4504 1.4504 1.2829 1.0992
1.0992 0.7445 0.7445 0.7559 0.7559 0.6886 0.6886 0.6717 0.4687 0.4261
0.4261 0.1476 0.3682 0.3475 0.3475 0.3469 0.1651 0.1828 0.1858 0.1990
0.2286 0.2286 0.2121 0.2995 0.2715 0.2715 0.2798 0.2560 0.2430 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56265215
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406910.55909647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24948837
PAW double counting = 61676.59535213 -60055.38395510
entropy T*S EENTRO = -0.00017039
eigenvalues EBANDS = -2548.70386042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83591307 eV
energy without entropy = -417.83574268 energy(sigma->0) = -417.83585627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.1310522E-01 (-0.5451562E-04)
number of electron 674.0000011 magnetization 0.0257639
augmentation part 200.2222098 magnetization 0.0173817
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092685 electrons x Angstroem
Tr[quadrupol] -14252.066398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.050850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11690E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.13286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
23.9276 9.6504 3.3695 3.3695 2.2480 2.1058 2.1058 1.3040 1.1093 1.1093
0.7493 0.7493 0.9103 0.9103 0.7507 0.7507 0.7561 0.7561 0.4959 0.4353
0.4353 0.4230 0.3546 0.3546 0.3436 0.3436 0.1504 0.1652 0.2281 0.2281
0.1852 0.1852 0.1988 0.2122 0.2884 0.2833 0.2690 0.2690 0.2565 0.2399
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60128201
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406914.10166086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27402383
PAW double counting = 61669.70618722 -60048.41892653
entropy T*S EENTRO = -0.00008100
eigenvalues EBANDS = -2545.31351963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84901829 eV
energy without entropy = -417.84893729 energy(sigma->0) = -417.84899129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.1138877E-01 (-0.2409373E-04)
number of electron 674.0000011 magnetization 0.0095070
augmentation part 200.2198573 magnetization 0.0075398
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100615 electrons x Angstroem
Tr[quadrupol] -14252.101309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -3.797059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91882E-02 rms(broyden)= 0.91878E-02
rms(prec ) = 0.11197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
24.0853 10.3047 3.3709 3.3709 2.3369 2.3369 2.1782 1.2912 1.1179 1.1179
1.0506 1.0506 0.7506 0.7506 0.7458 0.7458 0.7402 0.7402 0.5988 0.4732
0.4214 0.4214 0.3735 0.3735 0.3511 0.3511 0.1456 0.3195 0.1655 0.1772
0.2266 0.2266 0.1862 0.1978 0.2121 0.2833 0.2833 0.2717 0.2717 0.2567
0.2399 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85502845
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406914.65015459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26910437
PAW double counting = 61670.42500180 -60049.12330076
entropy T*S EENTRO = -0.00015560
eigenvalues EBANDS = -2545.03960738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86040706 eV
energy without entropy = -417.86025146 energy(sigma->0) = -417.86035519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9864
total energy-change (2. order) :-0.2168926E-02 (-0.1205418E-04)
number of electron 674.0000011 magnetization -0.0229659
augmentation part 200.2200623 magnetization -0.0201552
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.104985 electrons x Angstroem
Tr[quadrupol] -14252.134782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -3.648741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67932E-02 rms(broyden)= 0.67930E-02
rms(prec ) = 0.77016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
24.1574 10.5499 3.3728 3.3728 2.4945 2.4945 1.9181 1.2879 1.2650 1.2650
1.0387 1.0387 0.7510 0.7510 0.7377 0.7377 0.7752 0.6739 0.6739 0.5063
0.4749 0.4288 0.4288 0.3532 0.3532 0.3449 0.3449 0.1461 0.3071 0.2806
0.2806 0.1654 0.1781 0.2288 0.2288 0.1862 0.1980 0.2121 0.2763 0.2640
0.2555 0.2399 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00331969
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406915.40696256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27158492
PAW double counting = 61670.80118488 -60049.49807813
entropy T*S EENTRO = -0.00011905
eigenvalues EBANDS = -2544.43718238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86257598 eV
energy without entropy = -417.86245693 energy(sigma->0) = -417.86253630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8483
total energy-change (2. order) :-0.8450127E-03 (-0.5063858E-05)
number of electron 674.0000011 magnetization -0.0232829
augmentation part 200.2211794 magnetization -0.0145704
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107860 electrons x Angstroem
Tr[quadrupol] -14252.168106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -3.426850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59202E-02 rms(broyden)= 0.59201E-02
rms(prec ) = 0.64887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
24.1589 10.7586 3.3740 3.3740 2.5815 2.5815 1.8663 1.4143 1.4143 1.2955
1.0588 1.0588 0.7485 0.7485 0.8145 0.8145 0.7487 0.7487 0.6415 0.6415
0.4809 0.4312 0.4312 0.3719 0.3719 0.3444 0.3444 0.1460 0.3361 0.1655
0.1777 0.1861 0.2277 0.2277 0.1979 0.2121 0.2785 0.2785 0.2937 0.2772
0.2588 0.2538 0.2400 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22519320
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406916.00774876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27263411
PAW double counting = 61670.45405266 -60049.15351263
entropy T*S EENTRO = -0.00010014
eigenvalues EBANDS = -2544.05761609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86342100 eV
energy without entropy = -417.86332086 energy(sigma->0) = -417.86338762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.5801574E-03 (-0.2500635E-05)
number of electron 674.0000011 magnetization 0.0288857
augmentation part 200.2212729 magnetization 0.0352674
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.110626 electrons x Angstroem
Tr[quadrupol] -14252.206097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -3.184652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47796E-02 rms(broyden)= 0.47795E-02
rms(prec ) = 0.50789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
18.9704 10.4941 3.3222 3.3222 2.5864 2.1146 2.1146 1.1388 1.0406 1.0406
0.8352 0.8352 0.7053 0.7053 0.7098 0.7098 0.6696 0.5835 0.4410 0.4410
0.1405 0.3840 0.3387 0.3387 0.3640 0.3580 0.3172 0.1650 0.1795 0.1850
0.1969 0.2868 0.2291 0.2291 0.2675 0.2675 0.2610 0.2487 0.2390 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46737283
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406916.86368606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27525136
PAW double counting = 61670.26709519 -60048.96736840
entropy T*S EENTRO = -0.00012784
eigenvalues EBANDS = -2543.44621488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86400115 eV
energy without entropy = -417.86387331 energy(sigma->0) = -417.86395854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7226
total energy-change (2. order) :-0.6018408E-03 (-0.2450475E-05)
number of electron 674.0000011 magnetization 0.0100653
augmentation part 200.2203600 magnetization 0.0033570
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.112622 electrons x Angstroem
Tr[quadrupol] -14252.230292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -2.906089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42625E-02 rms(broyden)= 0.42624E-02
rms(prec ) = 0.49970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
19.2597 10.4970 3.4868 3.4868 2.6046 2.0610 2.0610 1.8011 1.0187 1.0187
0.8437 0.8437 0.7118 0.7118 0.6806 0.6806 0.6405 0.6405 0.5341 0.4484
0.1443 0.3808 0.3808 0.3377 0.3377 0.3595 0.3342 0.1650 0.3075 0.1848
0.1848 0.1982 0.2793 0.2679 0.2679 0.2612 0.2308 0.2308 0.2349 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74592329
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406917.27208151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27688534
PAW double counting = 61670.70616179 -60049.40563464
entropy T*S EENTRO = -0.00016927
eigenvalues EBANDS = -2543.31936466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86460299 eV
energy without entropy = -417.86443373 energy(sigma->0) = -417.86454657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.4443304E-03 (-0.1369818E-05)
number of electron 674.0000011 magnetization -0.0064319
augmentation part 200.2206588 magnetization -0.0095141
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.114211 electrons x Angstroem
Tr[quadrupol] -14252.285691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -2.265569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24705E-02 rms(broyden)= 0.24704E-02
rms(prec ) = 0.26260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
19.3800 10.5140 3.4761 3.4761 2.6095 2.0635 2.0635 1.8678 1.0227 1.0227
0.8522 0.8522 0.7502 0.7502 0.6522 0.6522 0.7004 0.7004 0.6414 0.5332
0.4320 0.1382 0.3432 0.3432 0.3756 0.3756 0.3577 0.1650 0.3248 0.1761
0.1853 0.1975 0.2077 0.3041 0.2691 0.2691 0.2730 0.2566 0.2478 0.2478
0.2399 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38643242
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406918.07194468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27991577
PAW double counting = 61670.47975709 -60049.18252473
entropy T*S EENTRO = -0.00014456
eigenvalues EBANDS = -2543.16021527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86504732 eV
energy without entropy = -417.86490276 energy(sigma->0) = -417.86499914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6689
total energy-change (2. order) :-0.3537086E-03 (-0.9200703E-06)
number of electron 674.0000011 magnetization -0.0062157
augmentation part 200.2204686 magnetization -0.0049284
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.115569 electrons x Angstroem
Tr[quadrupol] -14252.332863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -1.602887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16164E-02 rms(broyden)= 0.16162E-02
rms(prec ) = 0.17526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
19.6167 10.5120 3.4762 3.4762 2.7214 2.1676 2.1286 2.1286 1.0949 1.0949
1.0301 0.8287 0.8287 0.7271 0.7271 0.6687 0.6687 0.6828 0.6828 0.5749
0.4510 0.1353 0.3767 0.3767 0.3598 0.3325 0.3325 0.3384 0.1650 0.1732
0.1852 0.1971 0.3071 0.2096 0.2839 0.2493 0.2493 0.2676 0.2676 0.2605
0.2521 0.2403 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04910497
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406918.60782212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28211433
PAW double counting = 61670.44385268 -60049.14865916
entropy T*S EENTRO = -0.00015438
eigenvalues EBANDS = -2543.28751400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86540103 eV
energy without entropy = -417.86524665 energy(sigma->0) = -417.86534957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6915
total energy-change (2. order) :-0.5771258E-03 (-0.9678258E-06)
number of electron 674.0000011 magnetization 0.0039009
augmentation part 200.2204666 magnetization 0.0053048
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.116662 electrons x Angstroem
Tr[quadrupol] -14252.485064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 1.166564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80184E-03 rms(broyden)= 0.80158E-03
rms(prec ) = 0.88457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
19.7187 10.6456 3.5229 3.5229 2.9648 2.4661 2.0150 2.0150 1.3881 1.1029
1.1029 0.8327 0.8327 0.6740 0.6740 0.7063 0.7063 0.6984 0.6984 0.5569
0.5569 0.4498 0.1354 0.3776 0.3776 0.3285 0.3285 0.3579 0.3398 0.1650
0.1723 0.1856 0.1964 0.2052 0.3047 0.2493 0.2493 0.2682 0.2682 0.2734
0.2586 0.2401 0.2457 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81854867
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.06527173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28329205
PAW double counting = 61670.57352259 -60049.28156815
entropy T*S EENTRO = -0.00014985
eigenvalues EBANDS = -2545.59802838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86597816 eV
energy without entropy = -417.86582831 energy(sigma->0) = -417.86592821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6573
total energy-change (2. order) :-0.4224593E-03 (-0.5711090E-06)
number of electron 674.0000011 magnetization 0.0165593
augmentation part 200.2202957 magnetization 0.0154827
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.116750 electrons x Angstroem
Tr[quadrupol] -14252.543003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction 2.212453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81072E-03 rms(broyden)= 0.81048E-03
rms(prec ) = 0.91203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
13.0484 4.2330 3.1105 2.5566 2.5566 2.1146 2.1146 1.7753 1.2039 1.2039
1.2862 0.9275 0.6874 0.6874 0.7333 0.7333 0.6631 0.5679 0.5679 0.5694
0.4396 0.1206 0.3881 0.3536 0.3536 0.3463 0.1651 0.1690 0.1864 0.3153
0.3052 0.2106 0.2337 0.2337 0.2754 0.2709 0.2409 0.2409 0.2467 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86443723
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.33528378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28388997
PAW double counting = 61670.57616817 -60049.28489171
entropy T*S EENTRO = -0.00015735
eigenvalues EBANDS = -2546.37423980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86640062 eV
energy without entropy = -417.86624327 energy(sigma->0) = -417.86634817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6630
total energy-change (2. order) :-0.3966384E-03 (-0.7994123E-06)
number of electron 674.0000011 magnetization 0.0150054
augmentation part 200.2201542 magnetization 0.0101616
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.120866 electrons x Angstroem
Tr[quadrupol] -14252.250773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -3.479443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36808E-02 rms(broyden)= 0.36805E-02
rms(prec ) = 0.52997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
13.0561 4.1694 3.5712 2.3924 2.3924 2.1517 2.1517 2.2335 1.1757 1.1757
1.0994 1.0994 0.9341 0.6915 0.6915 0.7255 0.6646 0.5781 0.5781 0.5920
0.0251 0.4188 0.4188 0.3993 0.3993 0.3654 0.1649 0.1649 0.3409 0.1859
0.2047 0.3009 0.3009 0.2212 0.2765 0.2717 0.2567 0.2388 0.2388 0.2476
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17251327
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.44721594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28347491
PAW double counting = 61670.36605126 -60049.07398000
entropy T*S EENTRO = -0.00016052
eigenvalues EBANDS = -2540.57115689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86679726 eV
energy without entropy = -417.86663674 energy(sigma->0) = -417.86674375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5285
total energy-change (2. order) :-0.1006976E-03 (-0.2758912E-06)
number of electron 674.0000011 magnetization 0.0152373
augmentation part 200.2200926 magnetization 0.0108217
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.123324 electrons x Angstroem
Tr[quadrupol] -14252.123449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -6.125887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43277E-02 rms(broyden)= 0.43277E-02
rms(prec ) = 0.63659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
13.0273 4.1885 3.5847 2.3322 2.3322 2.1537 2.1537 2.2329 1.1555 1.1555
1.1595 1.1595 0.9265 0.6885 0.6885 0.7251 0.6781 0.5901 0.5901 0.5910
0.0097 0.4731 0.4012 0.4012 0.3866 0.3731 0.3423 0.1648 0.1648 0.1860
0.3083 0.3038 0.2095 0.2095 0.2733 0.2733 0.2255 0.2561 0.2523 0.2386
0.2386 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52605173
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.59503752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28406543
PAW double counting = 61670.34705748 -60049.05568471
entropy T*S EENTRO = -0.00016642
eigenvalues EBANDS = -2537.77686059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86689795 eV
energy without entropy = -417.86673153 energy(sigma->0) = -417.86684248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) :-0.1849474E-04 (-0.1533645E-06)
number of electron 674.0000011 magnetization 0.0141185
augmentation part 200.2200565 magnetization 0.0096172
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.124831 electrons x Angstroem
Tr[quadrupol] -14252.046961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -7.690554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57244E-02 rms(broyden)= 0.57243E-02
rms(prec ) = 0.84369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
13.0268 4.1567 4.1567 2.3298 2.3298 2.3542 2.1531 2.1531 1.1558 1.1558
1.1624 1.1624 1.1773 0.6771 0.6771 0.7761 0.0098 0.6495 0.6495 0.5653
0.5653 0.5333 0.5333 0.3686 0.3686 0.3785 0.3623 0.1648 0.1644 0.3224
0.1860 0.3033 0.2949 0.2095 0.2095 0.2732 0.2732 0.2229 0.2556 0.2520
0.2395 0.2395 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96137298
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.59133409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28404604
PAW double counting = 61670.34681984 -60049.05539445
entropy T*S EENTRO = -0.00017107
eigenvalues EBANDS = -2536.21593234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86691645 eV
energy without entropy = -417.86674537 energy(sigma->0) = -417.86685942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.1133094E-03 (-0.7168341E-07)
number of electron 674.0000011 magnetization 0.0130430
augmentation part 200.2200490 magnetization 0.0087976
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.125110 electrons x Angstroem
Tr[quadrupol] -14252.030164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -8.080976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49815E-02 rms(broyden)= 0.49815E-02
rms(prec ) = 0.73482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
13.0504 4.7147 4.2158 2.2465 2.2465 2.4352 2.0649 2.0649 1.7444 1.2669
1.2669 1.0185 1.0185 0.6841 0.6841 0.8097 0.6775 0.6775 0.5943 0.5943
0.0102 0.5613 0.5149 0.3556 0.3556 0.3832 0.3832 0.1646 0.1643 0.3281
0.3281 0.1860 0.1956 0.3033 0.2188 0.2188 0.2927 0.2748 0.2748 0.2562
0.2562 0.2369 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57094889
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.70703071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28427413
PAW double counting = 61670.25590783 -60048.96473540
entropy T*S EENTRO = -0.00016916
eigenvalues EBANDS = -2535.70990199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86702976 eV
energy without entropy = -417.86686059 energy(sigma->0) = -417.86697337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.1019597E-03 (-0.8041167E-07)
number of electron 674.0000011 magnetization 0.0124222
augmentation part 200.2200666 magnetization 0.0084612
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.124859 electrons x Angstroem
Tr[quadrupol] -14252.032248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -8.064782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41474E-02 rms(broyden)= 0.41474E-02
rms(prec ) = 0.61210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
12.5227 3.6242 2.3128 2.3128 2.4080 1.5108 1.5108 1.3678 1.3678 1.0647
0.9495 0.6557 0.6557 0.0090 0.7205 0.7205 0.6222 0.6222 0.6375 0.6375
0.5365 0.4568 0.3768 0.3768 0.1637 0.1650 0.1827 0.1863 0.3411 0.3262
0.3262 0.3039 0.2927 0.2728 0.2595 0.2568 0.2328 0.2491 0.2431 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58714476
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.80560509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28440342
PAW double counting = 61670.17235815 -60048.88129466
entropy T*S EENTRO = -0.00016778
eigenvalues EBANDS = -2535.62764717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86713172 eV
energy without entropy = -417.86696394 energy(sigma->0) = -417.86707579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.6778973E-04 (-0.1285795E-06)
number of electron 674.0000011 magnetization 0.0089807
augmentation part 200.2201076 magnetization 0.0053084
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.124191 electrons x Angstroem
Tr[quadrupol] -14252.034165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -8.021638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29220E-02 rms(broyden)= 0.29219E-02
rms(prec ) = 0.42927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
12.5229 4.8850 2.1297 2.1297 2.5171 1.7387 1.7387 1.2199 1.1719 1.0842
1.0842 0.6845 0.6845 0.7441 0.7441 0.7482 0.0082 0.6717 0.6155 0.6155
0.5414 0.4366 0.3806 0.3806 0.1637 0.1647 0.1755 0.1860 0.3490 0.3216
0.3216 0.3283 0.3033 0.2876 0.2730 0.2288 0.2590 0.2533 0.2489 0.2432
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63029378
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.87182328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28442455
PAW double counting = 61670.14354594 -60048.85243408
entropy T*S EENTRO = -0.00016261
eigenvalues EBANDS = -2535.60472046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86719951 eV
energy without entropy = -417.86703690 energy(sigma->0) = -417.86714531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5331
total energy-change (2. order) :-0.6070671E-04 (-0.1861481E-06)
number of electron 674.0000011 magnetization 0.0033804
augmentation part 200.2201548 magnetization 0.0005658
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.123558 electrons x Angstroem
Tr[quadrupol] -14252.054581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -7.612101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18781E-02 rms(broyden)= 0.18780E-02
rms(prec ) = 0.27292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
12.5218 5.5755 2.2902 2.2902 2.6264 1.7055 1.7055 1.3275 1.1373 1.0328
1.0328 0.7198 0.7198 0.7697 0.7697 0.0092 0.6989 0.6989 0.5995 0.5995
0.6329 0.5424 0.4409 0.3794 0.3794 0.1637 0.1645 0.1762 0.1861 0.3387
0.3262 0.3262 0.3051 0.2895 0.2783 0.2783 0.2298 0.2592 0.2522 0.2486
0.2363 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03983574
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.95674677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28454303
PAW double counting = 61670.05079523 -60048.75982323
entropy T*S EENTRO = -0.00015944
eigenvalues EBANDS = -2535.92938143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86726021 eV
energy without entropy = -417.86710077 energy(sigma->0) = -417.86720707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4421
total energy-change (2. order) :-0.1531192E-04 (-0.1030322E-06)
number of electron 674.0000011 magnetization 0.0023820
augmentation part 200.2202152 magnetization 0.0010322
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.122923 electrons x Angstroem
Tr[quadrupol] -14252.074099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -7.206232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92359E-03 rms(broyden)= 0.92334E-03
rms(prec ) = 0.13316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
12.5343 5.9612 2.3007 2.3007 2.6296 1.7531 1.7531 1.0967 1.0967 1.0881
1.0881 0.8780 0.8780 0.6672 0.6672 0.7235 0.7235 0.6911 0.6424 0.6424
0.0098 0.5301 0.4563 0.4538 0.3777 0.3777 0.1636 0.1647 0.1753 0.1856
0.1949 0.3374 0.3374 0.3142 0.3030 0.2898 0.2735 0.2688 0.2338 0.2581
0.2525 0.2461 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44570938
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406919.99370576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28460171
PAW double counting = 61670.00549880 -60048.71477516
entropy T*S EENTRO = -0.00015433
eigenvalues EBANDS = -2536.29812681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86727553 eV
energy without entropy = -417.86712120 energy(sigma->0) = -417.86722408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3703
total energy-change (2. order) :-0.6410322E-05 (-0.6116135E-07)
number of electron 674.0000011 magnetization 0.0023820
augmentation part 200.2202152 magnetization 0.0010322
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.122422 electrons x Angstroem
Tr[quadrupol] -14252.092837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -6.811613 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84033173
Ewald energy TEWEN = 357013.45304334
-Hartree energ DENC = -406920.00809757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28464926
PAW double counting = 61670.01594066 -60048.72529227
entropy T*S EENTRO = -0.00015322
eigenvalues EBANDS = -2536.67833718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86728194 eV
energy without entropy = -417.86712872 energy(sigma->0) = -417.86723086
--------------------------------------------------------------------------------------------------------
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 -73.8349 2 -73.8363 3 -73.8350 4 -73.8368 5 -73.8232
6 -73.8102 7 -73.8204 8 -73.8263 9 -73.8417 10 -73.8293
11 -73.8442 12 -73.8131 13 -73.8360 14 -73.8394 15 -73.8444
16 -73.8328 17 -74.3632 18 -74.3651 19 -74.3485 20 -74.3379
21 -74.3655 22 -74.3596 23 -74.3454 24 -74.3619 25 -74.3303
26 -74.3554 27 -74.3544 28 -74.3585 29 -74.3676 30 -74.3646
31 -74.3605 32 -74.3258 33 -74.3611 34 -74.3503 35 -74.3655
36 -74.3680 37 -74.3627 38 -74.3582 39 -74.3592 40 -74.3656
41 -74.3393 42 -74.3493 43 -74.3475 44 -74.3380 45 -74.3341
46 -74.3548 47 -74.3864 48 -74.3535 49 -73.8459 50 -73.8607
51 -73.8536 52 -73.8713 53 -74.2317 54 -73.8309 55 -73.8478
56 -73.8655 57 -73.8704 58 -73.8525 59 -73.8579 60 -73.8517
61 -73.8690 62 -73.8329 63 -73.8267 64 -73.8700 65 -40.0449
66 -40.0640 67 -39.6171 68 -40.7954 69 -76.9832 70 -77.2370
71 -76.9591 72 -75.9621 73 -95.1143
E-fermi : -0.1883 XC(G=0): -5.1228 alpha+bet : -5.3939
Fermi energy: -0.1882584940
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6276 1.00000
2 -21.6510 1.00000
3 -21.1514 1.00000
4 -20.6330 1.00000
5 -12.6486 1.00000
6 -9.7978 1.00000
7 -9.7791 1.00000
8 -9.5091 1.00000
9 -8.4410 1.00000
10 -7.9716 1.00000
11 -7.9523 1.00000
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13 -7.9477 1.00000
14 -7.9431 1.00000
15 -7.9391 1.00000
16 -7.7342 1.00000
17 -7.3163 1.00000
18 -7.2617 1.00000
19 -7.2076 1.00000
20 -7.0302 1.00000
21 -7.0178 1.00000
22 -7.0147 1.00000
23 -6.9579 1.00000
24 -6.8772 1.00000
25 -6.8750 1.00000
26 -6.8730 1.00000
27 -6.8626 1.00000
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31 -6.8474 1.00000
32 -6.6307 1.00000
33 -6.4137 1.00000
34 -6.4095 1.00000
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63 -5.7494 1.00000
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230 -2.3942 1.00000
231 -2.3616 1.00000
232 -2.3573 1.00000
233 -2.3506 1.00000
234 -2.2990 1.00000
235 -2.2902 1.00000
236 -2.2582 1.00000
237 -2.2194 1.00000
238 -2.2178 1.00000
239 -2.2059 1.00000
240 -2.2035 1.00000
241 -2.2006 1.00000
242 -2.1877 1.00000
243 -2.1302 1.00000
244 -2.1233 1.00000
245 -2.1218 1.00000
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248 -2.0262 1.00000
249 -1.8454 1.00000
250 -1.8416 1.00000
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252 -1.8135 1.00000
253 -1.8119 1.00000
254 -1.8104 1.00000
255 -1.7801 1.00000
256 -1.7703 1.00000
257 -1.7600 1.00000
258 -1.7512 1.00000
259 -1.7451 1.00000
260 -1.7372 1.00000
261 -1.7342 1.00000
262 -1.7307 1.00000
263 -1.7103 1.00000
264 -1.7047 1.00000
265 -1.7025 1.00000
266 -1.6995 1.00000
267 -1.6968 1.00000
268 -1.6942 1.00000
269 -1.5461 1.00000
270 -1.5414 1.00000
271 -1.5390 1.00000
272 -1.5246 1.00000
273 -1.5118 1.00000
274 -1.5083 1.00000
275 -1.4842 1.00000
276 -1.4715 1.00000
277 -1.4664 1.00000
278 -1.4590 1.00000
279 -1.4435 1.00000
280 -1.4314 1.00000
281 -1.4151 1.00000
282 -1.4142 1.00000
283 -1.4092 1.00000
284 -1.4023 1.00000
285 -1.3958 1.00000
286 -1.3814 1.00000
287 -1.3691 1.00000
288 -1.2629 1.00000
289 -1.2617 1.00000
290 -1.2485 1.00000
291 -1.2438 1.00000
292 -1.2402 1.00000
293 -1.2361 1.00000
294 -1.2213 1.00000
295 -1.1451 1.00000
296 -1.1439 1.00000
297 -1.1319 1.00000
298 -0.9740 1.00000
299 -0.9400 1.00000
300 -0.9212 1.00000
301 -0.7547 1.00000
302 -0.7493 1.00000
303 -0.7262 1.00000
304 -0.7225 1.00000
305 -0.7212 1.00000
306 -0.7149 1.00000
307 -0.6677 1.00000
308 -0.6620 1.00000
309 -0.6053 1.00000
310 -0.5501 1.00000
311 -0.5318 1.00000
312 -0.5278 1.00000
313 -0.5248 1.00000
314 -0.5119 1.00000
315 -0.4548 1.00000
316 -0.4103 1.00000
317 -0.4061 1.00000
318 -0.3474 1.00003
319 -0.3293 1.00024
320 -0.3243 1.00041
321 -0.3192 1.00067
322 -0.2269 0.98274
323 -0.2063 0.78443
324 -0.1724 0.24566
325 -0.1686 0.19428
326 -0.1604 0.09976
327 -0.1518 0.03017
328 -0.1512 0.02648
329 -0.1500 0.01967
330 -0.1463 0.00044
331 -0.1438 -0.00964
332 -0.1380 -0.02562
333 -0.1354 -0.03014
334 -0.1329 -0.03299
335 -0.1125 -0.02698
336 -0.0894 -0.00860
337 -0.0869 -0.00729
338 -0.0823 -0.00535
339 0.0482 -0.00000
340 0.0540 -0.00000
341 0.0780 -0.00000
342 0.0836 -0.00000
343 0.0872 -0.00000
344 0.0898 -0.00000
345 0.0910 -0.00000
346 0.0966 -0.00000
347 0.1045 -0.00000
348 0.1052 -0.00000
349 0.1113 -0.00000
350 0.1147 -0.00000
351 0.1183 -0.00000
352 0.1202 -0.00000
353 0.2607 -0.00000
354 0.3767 -0.00000
355 0.3772 -0.00000
356 0.3948 -0.00000
357 0.4262 -0.00000
358 0.4276 -0.00000
359 0.4278 -0.00000
360 0.5577 -0.00000
361 0.7391 -0.00000
362 0.7712 -0.00000
363 0.8244 -0.00000
364 1.8729 0.00000
365 1.8757 0.00000
366 1.8781 0.00000
367 1.8796 0.00000
368 1.8805 0.00000
369 1.8815 0.00000
370 2.0931 0.00000
371 2.1162 0.00000
372 2.1738 0.00000
373 2.1897 0.00000
374 2.1949 0.00000
375 2.2040 0.00000
376 2.2162 0.00000
377 2.2241 0.00000
378 2.3340 0.00000
379 2.3945 0.00000
380 2.4008 0.00000
381 2.4089 0.00000
382 2.4144 0.00000
383 2.4180 0.00000
384 2.4784 0.00000
385 2.5408 0.00000
386 2.5479 0.00000
387 2.5848 0.00000
388 2.8812 0.00000
389 2.8871 0.00000
390 2.8932 0.00000
391 3.4054 0.00000
392 3.4887 0.00000
393 3.5100 0.00000
394 3.5194 0.00000
395 3.5391 0.00000
396 3.6153 0.00000
397 3.9083 0.00000
398 4.3233 0.00000
399 4.3938 0.00000
400 4.4976 0.00000
401 4.5218 0.00000
402 4.5381 0.00000
403 4.5978 0.00000
404 4.8278 0.00000
405 4.8678 0.00000
406 5.2413 0.00000
407 5.3253 0.00000
408 5.3360 0.00000
409 5.3632 0.00000
410 5.3915 0.00000
411 5.4219 0.00000
412 5.4685 0.00000
413 5.5840 0.00000
414 5.7294 0.00000
415 5.8040 0.00000
416 5.8515 0.00000
417 5.8822 0.00000
418 5.9076 0.00000
419 5.9335 0.00000
420 5.9480 0.00000
421 6.0530 0.00000
422 6.2809 0.00000
423 6.3490 0.00000
424 6.3969 0.00000
425 6.4253 0.00000
426 6.4306 0.00000
427 6.4554 0.00000
428 6.4836 0.00000
429 6.4969 0.00000
430 6.6458 0.00000
431 6.7325 0.00000
432 6.7978 0.00000
433 6.8428 0.00000
434 6.8548 0.00000
435 6.8939 0.00000
436 6.9330 0.00000
437 7.0646 0.00000
438 7.1491 0.00000
439 7.1892 0.00000
440 7.2501 0.00000
441 7.2977 0.00000
442 7.3416 0.00000
443 7.3831 0.00000
444 7.4042 0.00000
445 7.4384 0.00000
446 7.4466 0.00000
447 7.4852 0.00000
448 7.5053 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6275 1.00000
2 -21.6508 1.00000
3 -21.1514 1.00000
4 -20.6330 1.00000
5 -12.6487 1.00000
6 -9.7883 1.00000
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10 -8.2640 1.00000
11 -8.2514 1.00000
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15 -7.3727 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) -37.83880
E6 (eV) : -20.0174
E8 (eV) : -17.8214
% 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 392453.59948392274.66330************ -228.74929 -158.02769 131.58765
Hartree402766.80223402585.27637************ -193.92407 -135.77592 97.99563
E(xc) -2991.71184 -2991.52917 -3009.91748 -0.11973 -0.16966 0.09161
Local ************************813990.91329 421.45225 297.21850 -224.64165
n-local 305.23056 301.94998 245.14495 0.58660 1.96407 2.08258
augment 3338.10080 3338.59106 3448.30103 -0.28835 -0.99012 -0.67902
Kinetic 9879.89622 9862.43924 10144.30750 0.39507 -3.20002 -5.54429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81097 -39.75724 -26.92090 0.02710 0.01910 -0.01287
-------------------------------------------------------------------------------------
Total -66.49293 -67.04477 -1.64673 -0.62043 1.03825 0.87964
in kB -34.44713 -34.73301 -0.85310 -0.32142 0.53787 0.45570
external pressure = -23.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.529E+01 -.768E+01 -.766E+03 0.526E+01 0.765E+01 0.766E+03 0.371E-01 0.273E-01 0.413E+00 0.153E-03 -.505E-03 -.148E-01
0.338E+01 0.479E+01 -.767E+03 -.340E+01 -.481E+01 0.767E+03 0.215E-01 0.160E-01 0.430E+00 -.351E-03 0.378E-03 -.149E-01
0.741E+01 -.551E+01 -.762E+03 -.738E+01 0.554E+01 0.762E+03 -.394E-01 -.284E-01 0.359E+00 0.511E-03 -.247E-03 -.143E-01
-.169E+02 -.900E+01 -.741E+03 0.169E+02 0.893E+01 0.740E+03 0.262E-01 0.807E-01 0.437E+00 -.124E-03 -.268E-03 -.150E-01
-.801E+01 0.162E+02 -.733E+03 0.808E+01 -.161E+02 0.732E+03 -.615E-01 -.832E-01 0.484E+00 0.559E-04 0.109E-03 -.149E-01
-.183E+01 -.744E+01 -.739E+03 0.167E+01 0.758E+01 0.739E+03 0.162E+00 -.174E+00 0.660E-01 -.196E-05 0.424E-04 -.152E-01
-.133E+02 0.736E+01 -.760E+03 0.132E+02 -.735E+01 0.760E+03 0.429E-01 -.209E-01 0.354E+00 -.149E-04 -.450E-04 -.143E-01
-.685E+01 -.192E+02 -.753E+03 0.684E+01 0.192E+02 0.753E+03 0.112E-01 0.277E-01 0.390E+00 -.650E-03 -.188E-03 -.150E-01
-.332E+01 -.182E+01 -.765E+03 0.325E+01 0.183E+01 0.764E+03 0.526E-01 -.306E-01 0.477E+00 -.504E-03 -.254E-03 -.144E-01
0.512E+01 -.234E+02 -.776E+03 -.509E+01 0.230E+02 0.776E+03 -.439E-01 0.399E+00 -.109E+00 -.246E-04 0.269E-03 -.146E-01
-.446E+01 0.807E+01 -.756E+03 0.451E+01 -.804E+01 0.756E+03 -.475E-01 -.472E-01 0.504E+00 0.374E-03 -.175E-03 -.142E-01
0.269E+02 0.626E+02 -.243E+04 -.266E+02 -.630E+02 0.243E+04 -.337E+00 0.350E+00 0.117E+01 0.344E-03 -.764E-04 -.510E-02
0.365E+02 0.628E+02 -.260E+04 -.365E+02 -.629E+02 0.260E+04 -.419E-01 0.374E-01 0.106E+01 0.320E-03 0.210E-03 -.507E-02
0.781E+02 0.512E+02 -.253E+04 -.785E+02 -.519E+02 0.253E+04 0.288E+00 0.645E+00 0.135E+01 -.160E-03 0.174E-03 -.565E-02
-.548E+01 0.836E+02 -.256E+04 0.548E+01 -.835E+02 0.256E+04 0.161E-01 -.528E-01 0.760E+00 0.471E-03 0.404E-05 -.507E-02
0.367E+02 -.800E+02 -.242E+04 -.364E+02 0.803E+02 0.241E+04 -.319E+00 -.339E+00 0.195E+01 -.850E-04 0.320E-03 -.520E-02
0.193E+02 -.251E+02 -.260E+04 -.194E+02 0.254E+02 0.260E+04 0.104E+00 -.332E+00 0.101E+01 0.938E-04 0.208E-03 -.569E-02
0.529E+02 -.178E+02 -.258E+04 -.536E+02 0.179E+02 0.258E+04 0.589E+00 -.849E-01 0.136E+01 0.132E-04 0.471E-04 -.573E-02
0.846E+01 0.821E+01 -.263E+04 -.850E+01 -.815E+01 0.263E+04 0.323E-01 -.593E-01 0.101E+01 0.559E-03 -.185E-04 -.517E-02
0.865E+01 0.115E+02 -.263E+04 -.863E+01 -.116E+02 0.263E+04 -.419E-01 -.845E-02 0.995E+00 -.382E-03 0.194E-03 -.556E-02
-.211E+02 0.127E+02 -.261E+04 0.210E+02 -.127E+02 0.261E+04 0.718E-01 0.227E-01 0.992E+00 -.155E-03 0.895E-04 -.555E-02
-.391E+02 0.243E+02 -.261E+04 0.391E+02 -.243E+02 0.261E+04 0.268E-02 -.222E-01 0.956E+00 -.407E-03 -.942E-04 -.554E-02
-.904E+02 0.245E+02 -.250E+04 0.903E+02 -.247E+02 0.250E+04 0.119E+00 0.138E+00 0.139E+00 -.326E-04 -.274E-03 -.484E-02
-.201E+02 -.394E+02 -.262E+04 0.201E+02 0.393E+02 0.261E+04 0.397E-01 0.449E-01 0.103E+01 -.853E-04 -.151E-03 -.518E-02
-.437E+02 -.882E+02 -.247E+04 0.441E+02 0.880E+02 0.247E+04 -.411E+00 0.276E+00 -.472E-02 -.953E-04 -.266E-03 -.498E-02
-.770E+01 -.681E+02 -.259E+04 0.789E+01 0.683E+02 0.259E+04 -.191E+00 -.248E+00 0.973E+00 -.566E-03 0.213E-05 -.564E-02
-.554E+02 -.355E+02 -.259E+04 0.554E+02 0.355E+02 0.259E+04 0.709E-02 0.242E-01 0.101E+01 0.185E-03 -.389E-03 -.519E-02
-.204E+02 0.307E+02 -.229E+03 0.204E+02 -.313E+02 0.222E+03 -.116E+00 0.534E+00 0.692E+01 -.214E-04 0.103E-04 0.271E-03
-.153E+02 -.149E+02 -.231E+03 0.152E+02 0.144E+02 0.224E+03 0.139E+00 0.737E+00 0.685E+01 -.294E-05 -.488E-04 0.279E-03
-.219E+01 0.400E+02 -.319E+03 0.595E+01 -.455E+02 0.321E+03 -.370E+01 0.548E+01 -.233E+01 0.595E-04 -.486E-04 0.327E-03
-.130E+02 -.895E+02 -.346E+03 0.160E+02 0.968E+02 0.350E+03 -.293E+01 -.709E+01 -.348E+01 0.386E-04 0.204E-04 0.337E-03
-.144E+03 -.268E+03 -.177E+04 0.158E+03 0.303E+03 0.179E+04 -.143E+02 -.346E+02 -.180E+02 -.447E-04 -.284E-03 0.222E-02
0.170E+03 -.618E+02 -.188E+04 -.207E+03 0.527E+02 0.186E+04 0.363E+02 0.939E+01 0.150E+02 0.891E-04 -.210E-03 0.180E-02
-.203E+03 0.234E+03 -.176E+04 0.226E+03 -.261E+03 0.178E+04 -.232E+02 0.263E+02 -.226E+02 -.155E-03 0.166E-03 0.228E-02
0.263E+03 0.139E+03 -.174E+04 -.304E+03 -.154E+03 0.173E+04 0.409E+02 0.157E+02 0.112E+02 0.265E-03 -.177E-04 0.230E-02
-.578E+02 -.145E+02 -.191E+04 0.544E+02 0.151E+02 0.193E+04 0.345E+01 -.755E+00 -.179E+02 0.501E-04 -.545E-04 0.238E-02
-----------------------------------------------------------------------------------------------
-.364E+02 -.158E+02 0.267E+02 0.171E-12 -.171E-12 -.728E-11 0.364E+02 0.158E+02 -.261E+02 0.314E-03 -.515E-03 -.591E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96002 6.34591 0.05090 -0.001538 0.001225 0.002110
9.57534 8.74808 0.05039 0.000284 0.004162 -0.003404
8.19010 6.34665 0.05800 -0.001639 0.004437 0.025158
6.80350 8.74759 0.05817 -0.002656 -0.001819 0.028812
12.34499 3.94528 0.05072 -0.001308 0.002356 -0.007679
10.96079 1.54733 0.05017 0.000947 0.000187 0.008027
9.57645 3.94579 0.05239 -0.002424 0.005012 0.011776
2.64460 1.54655 0.04697 0.002290 0.003477 -0.013713
15.11865 8.74777 0.05863 0.006299 0.000190 0.031094
13.73098 6.34691 0.05507 0.002834 0.007455 0.005076
12.34526 8.74715 0.05489 0.000584 0.004506 0.007828
5.41789 6.34657 0.05531 0.003020 0.003457 0.033300
8.19002 1.54626 0.05196 -0.000833 0.003517 0.009154
6.80434 3.94597 0.05894 0.003142 0.006391 0.023134
5.41676 1.54531 0.05542 0.003015 0.001818 0.004742
4.03087 3.94466 0.05540 0.005837 0.004501 0.001029
12.34603 7.14482 2.34999 -0.002690 -0.003343 -0.041808
10.95944 4.74313 2.35071 -0.012049 -0.004003 -0.030663
9.57260 7.14818 2.34965 -0.001376 -0.002568 -0.031058
13.73487 4.74508 2.34676 -0.018066 -0.004212 -0.061483
10.95956 9.54476 2.35266 -0.001335 -0.006905 -0.034046
4.03330 2.34439 2.35029 -0.012422 -0.011171 -0.056687
8.18972 9.54568 2.34561 -0.000310 -0.008978 -0.029217
12.34674 2.34186 2.34699 -0.020471 -0.016907 -0.049519
8.18276 4.74802 2.35921 0.013290 0.000630 -0.023813
6.79748 7.14058 2.36512 0.003628 0.009371 0.005469
5.41652 4.74608 2.36049 0.004746 -0.002285 -0.046588
15.12199 7.14135 2.36007 -0.001614 0.009160 -0.015564
9.57395 2.34381 2.35076 0.008251 -0.014334 -0.035579
13.73055 9.54297 2.35112 0.000481 0.000546 -0.026242
6.79986 2.34467 2.35327 0.016062 -0.011849 -0.040558
16.50424 9.53516 2.35949 0.001142 -0.008710 -0.010869
5.42056 3.13750 4.61076 0.003820 -0.023683 -0.046121
4.02709 5.53637 4.60882 -0.006806 -0.015601 -0.008092
2.63740 3.13652 4.59543 -0.041475 -0.020903 -0.059352
12.34034 5.53298 4.59828 -0.018385 -0.008481 -0.034435
6.80568 0.74064 4.60593 0.005577 -0.002180 -0.009279
10.95730 7.93509 4.60493 0.002577 -0.002774 -0.015917
4.02768 0.73796 4.60302 -0.005313 -0.002835 -0.014716
13.72977 7.94215 4.60568 -0.006716 0.002893 -0.011368
9.57121 5.53309 4.60937 -0.013262 0.006369 -0.002526
8.19210 3.14153 4.60906 0.012121 -0.005738 -0.019154
6.79529 5.54204 4.63447 0.000024 -0.028717 0.004724
10.95530 3.13748 4.61202 -0.009020 -0.014321 -0.013664
8.18812 7.93915 4.60833 -0.000098 -0.005129 0.005379
1.25360 0.73688 4.60134 -0.009989 -0.025077 -0.005316
5.41659 7.91785 4.64725 -0.010638 0.000979 0.027395
9.57563 0.73962 4.60195 0.011075 -0.017522 -0.004403
6.81242 3.90516 6.90600 -0.001685 -0.041388 0.025743
5.41499 1.52161 6.90100 -0.004672 -0.033211 0.030319
4.01002 3.89481 6.86912 -0.034795 -0.032211 -0.017671
8.18497 1.52810 6.91194 0.009514 -0.013929 0.030174
5.39696 6.30461 6.94134 0.028724 -0.009284 -0.024220
15.10473 8.74648 6.89691 -0.010593 -0.008019 0.055138
13.69922 6.33308 6.87576 -0.022428 -0.014230 0.002611
12.33751 8.73429 6.89963 -0.006023 -0.000412 0.026617
2.64027 1.52466 6.89963 -0.022012 -0.028303 0.022125
12.33592 3.92559 6.90206 -0.017699 -0.005720 0.031687
10.95662 1.53037 6.90377 -0.005555 -0.003862 0.040804
9.57247 3.92533 6.93156 -0.003955 -0.005167 0.059158
9.57031 8.72740 6.89966 -0.009999 -0.010087 0.029710
8.19922 6.32560 6.91659 -0.002322 0.015253 -0.030918
6.80881 8.73837 6.90331 -0.001658 -0.010774 0.054426
10.95361 6.32721 6.90321 -0.023844 -0.000224 0.033361
8.79278 3.22428 9.23059 -0.037711 -0.066480 0.267468
8.33392 5.61016 9.06260 0.063706 0.206774 -0.313239
5.62101 5.13146 9.42536 0.067729 -0.007700 0.157525
5.41638 6.70352 9.49094 0.056585 0.156865 0.261996
8.37303 5.74370 10.06088 -0.182027 -0.230983 0.297001
5.05780 5.89747 9.08076 -0.030485 0.280552 -0.025729
8.80226 3.26508 10.24311 0.366823 -0.058516 -0.371828
6.48954 4.07975 10.29995 -0.101081 0.281368 -0.183101
7.84033 4.40907 10.81989 0.016851 -0.172909 0.109470
-----------------------------------------------------------------------------------
total drift: 0.000199 -0.000380 0.012229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7060786060 eV
energy without entropy= -455.7059253878 energy(sigma->0) = -455.70602753
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.213 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.204 7.792
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.790
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.212 7.203 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.790
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.839
21 0.366 0.274 7.197 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.364 0.272 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.364 0.271 7.201 7.836
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.198 7.839
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.201 7.839
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.216 7.805
50 0.376 0.216 7.203 7.795
51 0.375 0.215 7.216 7.806
52 0.377 0.218 7.202 7.798
53 0.358 0.245 7.165 7.769
54 0.375 0.214 7.210 7.798
55 0.374 0.213 7.212 7.799
56 0.376 0.216 7.201 7.794
57 0.376 0.217 7.201 7.794
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.793
60 0.379 0.221 7.208 7.808
61 0.376 0.216 7.201 7.793
62 0.380 0.221 7.218 7.818
63 0.374 0.213 7.209 7.796
64 0.376 0.217 7.201 7.794
65 1.109 0.607 0.319 2.036
66 1.132 0.649 0.329 2.110
67 1.118 0.713 0.334 2.166
68 1.176 0.629 0.354 2.159
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.630 0.000 0.782
73 0.517 0.674 0.101 1.292
--------------------------------------------------
tot 29.34 21.45 462.29 513.08
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 -0.000 -0.000 -0.000 -0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6163.977
User time (sec): 5040.277
System time (sec): 1123.699
Elapsed time (sec): 6168.806
Maximum memory used (kb): 218128.
Average memory used (kb): N/A
Minor page faults: 163517
Major page faults: 0
Voluntary context switches: 3355