iterations/neb0_image05_iter32_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:49:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 7 2.77 4 2.77 2 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.80
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.79 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 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 20 2.78 44 2.78 25 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 38 2.77 23 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 23 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 46 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 23 2.77 46 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.78 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.77 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 44 2.77 36 2.77 46 2.77 39 2.77
34 2.77 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.77 33 2.77 31 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 33 2.77 46 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.77 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.77
43 2.78 49 2.79 52 2.81 60 2.82
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.78 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 48 2.77 35 2.77 36 2.77 41 2.77 29 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 44 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.77 26 2.78 28 2.79
46 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.656 0.239- 68 2.60 67 2.77 51 2.78 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80
54 2.81 34 2.81 63 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.77 63 2.79 40 2.79 55 2.79 48 2.80
53 2.81
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 39 2.80 46 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.77 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.81
53 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 0.98 60 2.54
66 0.459 0.585 0.311- 69 1.04 62 2.24
67 0.240 0.534 0.325- 70 1.02 68 1.60 53 2.77
68 0.138 0.699 0.327- 70 0.98 67 1.60 53 2.60
69 0.455 0.597 0.347- 66 1.04
70 0.149 0.615 0.312- 68 0.98 67 1.02
71 0.624 0.340 0.352- 65 0.98
72 0.372 0.425 0.355-
73 0.478 0.459 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658119390 0.660962580 0.001698060
0.408137060 0.911179370 0.001667660
0.408243480 0.661061520 0.002002520
0.158152770 0.911085850 0.002015720
0.908048970 0.410944780 0.001676720
0.908087270 0.161199170 0.001683650
0.658305270 0.411016860 0.001771760
0.158029430 0.161136820 0.001523120
0.908184530 0.911117720 0.002039120
0.907995690 0.661110480 0.001857520
0.658012660 0.911079230 0.001855340
0.158228570 0.661044700 0.001918640
0.658218280 0.161102610 0.001751330
0.408281580 0.411045780 0.002036540
0.408151330 0.160986330 0.001869620
0.158214020 0.410888960 0.001864290
0.741546880 0.744129200 0.080795450
0.741501680 0.493988010 0.080843940
0.491196930 0.744500350 0.080804880
0.991705920 0.494191540 0.080634520
0.491527140 0.994068120 0.080908360
0.241726140 0.244123180 0.080777270
0.241659980 0.994159820 0.080657470
0.991687370 0.243818090 0.080676930
0.490877860 0.494556010 0.081165070
0.241282060 0.743754690 0.081433660
0.241477620 0.494313100 0.081162450
0.992099440 0.743841230 0.081209140
0.741613800 0.244043660 0.080833350
0.741547870 0.993910850 0.080866100
0.491367900 0.244152870 0.080918190
0.992196120 0.992985180 0.081206280
0.325679990 0.326639640 0.158615110
0.074934830 0.576536030 0.158615270
0.074402320 0.326554300 0.158064940
0.824882580 0.576237560 0.158219960
0.575364140 0.077168310 0.158544530
0.575162160 0.826439650 0.158492740
0.324878680 0.076870400 0.158429330
0.824790420 0.827242510 0.158531030
0.575105670 0.576330160 0.158686850
0.575472880 0.327172330 0.158628500
0.324424750 0.577092760 0.159571800
0.824759700 0.326737720 0.158757680
0.325188780 0.826853120 0.158665450
0.074757040 0.076630000 0.158385800
0.076280890 0.824573520 0.160110730
0.825336350 0.076941250 0.158416820
0.411258340 0.406458700 0.237706880
0.409301180 0.158353500 0.237588650
0.158861080 0.405348510 0.236315190
0.658775980 0.159139370 0.237975950
0.158775810 0.656334650 0.238842870
0.906958110 0.910918340 0.237503620
0.905778810 0.659528330 0.236627090
0.657964640 0.909740940 0.237522410
0.158766020 0.158670910 0.237524570
0.908187090 0.408849980 0.237630920
0.908547120 0.159416390 0.237691330
0.658980620 0.408839890 0.238713340
0.408744200 0.908922090 0.237526810
0.410071480 0.658854360 0.238026100
0.159146540 0.910036750 0.237717740
0.658393960 0.658991550 0.237658200
0.625224320 0.335109340 0.318174860
0.459061200 0.585395030 0.311199020
0.239543120 0.533872240 0.324690140
0.138251160 0.699202240 0.327349270
0.455189870 0.597452860 0.346790660
0.148632500 0.615303820 0.312339450
0.624182650 0.339805700 0.352019470
0.372428890 0.425136400 0.354727270
0.478293300 0.459119630 0.373058370
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)
0.65811939 0.66096258 0.00169806
0.40813706 0.91117937 0.00166766
0.40824348 0.66106152 0.00200252
0.15815277 0.91108585 0.00201572
0.90804897 0.41094478 0.00167672
0.90808727 0.16119917 0.00168365
0.65830527 0.41101686 0.00177176
0.15802943 0.16113682 0.00152312
0.90818453 0.91111772 0.00203912
0.90799569 0.66111048 0.00185752
0.65801266 0.91107923 0.00185534
0.15822857 0.66104470 0.00191864
0.65821828 0.16110261 0.00175133
0.40828158 0.41104578 0.00203654
0.40815133 0.16098633 0.00186962
0.15821402 0.41088896 0.00186429
0.74154688 0.74412920 0.08079545
0.74150168 0.49398801 0.08084394
0.49119693 0.74450035 0.08080488
0.99170592 0.49419154 0.08063452
0.49152714 0.99406812 0.08090836
0.24172614 0.24412318 0.08077727
0.24165998 0.99415982 0.08065747
0.99168737 0.24381809 0.08067693
0.49087786 0.49455601 0.08116507
0.24128206 0.74375469 0.08143366
0.24147762 0.49431310 0.08116245
0.99209944 0.74384123 0.08120914
0.74161380 0.24404366 0.08083335
0.74154787 0.99391085 0.08086610
0.49136790 0.24415287 0.08091819
0.99219612 0.99298518 0.08120628
0.32567999 0.32663964 0.15861511
0.07493483 0.57653603 0.15861527
0.07440232 0.32655430 0.15806494
0.82488258 0.57623756 0.15821996
0.57536414 0.07716831 0.15854453
0.57516216 0.82643965 0.15849274
0.32487868 0.07687040 0.15842933
0.82479042 0.82724251 0.15853103
0.57510567 0.57633016 0.15868685
0.57547288 0.32717233 0.15862850
0.32442475 0.57709276 0.15957180
0.82475970 0.32673772 0.15875768
0.32518878 0.82685312 0.15866545
0.07475704 0.07663000 0.15838580
0.07628089 0.82457352 0.16011073
0.82533635 0.07694125 0.15841682
0.41125834 0.40645870 0.23770688
0.40930118 0.15835350 0.23758865
0.15886108 0.40534851 0.23631519
0.65877598 0.15913937 0.23797595
0.15877581 0.65633465 0.23884287
0.90695811 0.91091834 0.23750362
0.90577881 0.65952833 0.23662709
0.65796464 0.90974094 0.23752241
0.15876602 0.15867091 0.23752457
0.90818709 0.40884998 0.23763092
0.90854712 0.15941639 0.23769133
0.65898062 0.40883989 0.23871334
0.40874420 0.90892209 0.23752681
0.41007148 0.65885436 0.23802610
0.15914654 0.91003675 0.23771774
0.65839396 0.65899155 0.23765820
0.62522432 0.33510934 0.31817486
0.45906120 0.58539503 0.31119902
0.23954312 0.53387224 0.32469014
0.13825116 0.69920224 0.32734927
0.45518987 0.59745286 0.34679066
0.14863250 0.61530382 0.31233945
0.62418265 0.33980570 0.35201947
0.37242889 0.42513640 0.35472727
0.47829330 0.45911963 0.37305837
position of ions in cartesian coordinates (Angst):
10.96051489 6.34625597 0.04933274
9.57605013 8.74872148 0.04844955
8.19071455 6.34720595 0.05817804
6.80398129 8.74782354 0.05856153
12.34549791 3.94570108 0.04871276
10.96147058 1.54775963 0.04891410
9.57701447 3.94639316 0.05147390
2.64530991 1.54716097 0.04425031
15.11968385 8.74812954 0.05924136
13.73168791 6.34767604 0.05396544
12.34584039 8.74775998 0.05390210
5.41873141 6.34704445 0.05574112
8.19066321 1.54683250 0.05088036
6.80518755 3.94667083 0.05916640
5.41755176 1.54571603 0.05431697
4.03184460 3.94516512 0.05416212
12.34649688 7.14478327 2.34730280
10.95935092 4.74304364 2.34871156
9.57294988 7.14834688 2.34757677
13.73446815 4.74499784 2.34262740
10.96007700 9.54458079 2.35058311
4.03327745 2.34395749 2.34677463
8.19033353 9.54546125 2.34329415
12.34633013 2.34102816 2.34385951
8.18385878 4.74849731 2.35804116
6.79803559 7.14118739 2.36584434
5.41743711 4.74616500 2.35796504
15.12275130 7.14201831 2.35932150
9.57504032 2.34319397 2.34840389
13.73115960 9.54307076 2.34935536
6.80119486 2.34424256 2.35086870
16.50493987 9.53418290 2.35923841
5.42149101 3.13624225 4.60815173
4.02679271 5.53563142 4.60815637
2.63512795 3.13542285 4.59216796
12.33973264 5.53276565 4.59667167
6.80678230 0.74093430 4.60610121
10.95809015 7.93509001 4.60459658
4.02802402 0.73807391 4.60275437
13.73014391 7.94279870 4.60570900
9.57099475 5.53365475 4.61023595
8.19387233 3.14135689 4.60854074
6.79594830 5.54097688 4.63594588
10.95528073 3.13718396 4.61229373
8.18895275 7.93905996 4.60961423
1.25361817 0.73576570 4.60148972
5.41669942 7.91717230 4.65160310
9.57694009 0.73875418 4.60239092
6.81276234 3.90262782 6.90595851
5.41570507 1.52043682 6.90252365
4.00830529 3.89196829 6.86552656
8.18596325 1.52798238 6.91377565
5.39868868 6.30182074 6.93896177
15.10498141 8.74621519 6.90005332
13.69833902 6.33248497 6.87458801
12.33788926 8.73491034 6.90059922
2.63980677 1.52348445 6.90066197
12.33541682 3.92558778 6.90375169
10.95668614 1.53064220 6.90550675
9.57243408 3.92549090 6.93519861
9.57026832 8.72704812 6.90072705
8.19874612 6.32601382 6.91523263
6.80918349 8.73775057 6.90627402
10.95263272 6.32733106 6.90454424
8.78945990 3.21756438 9.24374752
8.33467214 5.62069143 9.04108254
5.61528356 5.12599351 9.43303213
5.40876826 6.71341544 9.51028628
8.35859306 5.73646511 10.07510557
5.05877854 5.90786175 9.07421478
8.80394504 3.26265664 10.22701512
6.48580304 4.08196243 10.30568325
7.84789529 4.40825363 10.83824594
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4538 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4232884E+04 (-0.2539386E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.645003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750321
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407355.19138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39855726
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00261292
eigenvalues EBANDS = 2477.62741943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.88432287 eV
energy without entropy = 4232.88693579 energy(sigma->0) = 4232.88519385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4336824E+04 (-0.3934746E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.645003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750321
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407355.19138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39855726
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00350796
eigenvalues EBANDS = -1859.19530486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.93929646 eV
energy without entropy = -103.93578850 energy(sigma->0) = -103.93812714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3228038E+03 (-0.3021939E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.645003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750321
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407355.19138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39855726
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00998080
eigenvalues EBANDS = -2182.01257276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74307560 eV
energy without entropy = -426.75305639 energy(sigma->0) = -426.74640253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8520137E+01 (-0.8411308E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.645003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750321
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407355.19138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39855726
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01358680
eigenvalues EBANDS = -2190.53631581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26321264 eV
energy without entropy = -435.27679944 energy(sigma->0) = -435.26774158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.3073721E+00 (-0.3062664E+00)
number of electron 674.0000010 magnetization 69.7886114
augmentation part 188.6827941 magnetization 54.5889175
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.645003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99322E+01 rms(broyden)= 0.99319E+01
rms(prec ) = 0.99989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750321
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407355.19138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39855726
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01385021
eigenvalues EBANDS = -2190.84395131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57058473 eV
energy without entropy = -435.58443494 energy(sigma->0) = -435.57520147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5647111E+02 (-0.1140583E+02)
number of electron 674.0000010 magnetization 66.4001922
augmentation part 198.5181011 magnetization 48.1333377
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.003907 electrons x Angstroem
Tr[quadrupol] -14241.656132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.030927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67336E+01 rms(broyden)= 0.67334E+01
rms(prec ) = 0.69126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68330972
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406628.32242874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.60866417
PAW double counting = 52073.16095906 -50364.44129969
entropy T*S EENTRO = 0.00130740
eigenvalues EBANDS = -2778.33290459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.09947216 eV
energy without entropy = -379.10077956 energy(sigma->0) = -379.09990796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.1123261E+03 (-0.1528441E+02)
number of electron 674.0000010 magnetization 63.2590694
augmentation part 194.6472782 magnetization 52.5703088
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.203595 electrons x Angstroem
Tr[quadrupol] -14267.163794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction 4.648860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88548E+01 rms(broyden)= 0.88546E+01
rms(prec ) = 0.98325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
1.4256 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30003018
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407461.63736684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10462537
PAW double counting = 57283.10094237 -55620.95519610
entropy T*S EENTRO = -0.00879593
eigenvalues EBANDS = -2001.87271209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.42555253 eV
energy without entropy = -491.41675660 energy(sigma->0) = -491.42262055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9751
total energy-change (2. order) : 0.1122713E+03 (-0.5629202E+01)
number of electron 674.0000010 magnetization 60.7920078
augmentation part 201.6161176 magnetization 45.5315056
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.512958 electrons x Angstroem
Tr[quadrupol] -14251.740489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007698 eV
added-field ion interaction -4.060456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24948E+01 rms(broyden)= 0.24946E+01
rms(prec ) = 0.28175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
1.9686 0.6502 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58422906
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406830.64738231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37037432
PAW double counting = 60484.29625089 -58857.03281003
entropy T*S EENTRO = -0.01105501
eigenvalues EBANDS = -2482.25682048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.15429306 eV
energy without entropy = -379.14323805 energy(sigma->0) = -379.15060806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.1053906E+03 (-0.3285922E+01)
number of electron 674.0000010 magnetization 59.5210493
augmentation part 197.7492360 magnetization 47.5268333
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 2.541192 electrons x Angstroem
Tr[quadrupol] -14256.007161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.188920 eV
added-field ion interaction 20.115467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80427E+01 rms(broyden)= 0.80425E+01
rms(prec ) = 0.11136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
2.1223 0.7214 0.3203 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.57893034
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406919.83059677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26263242
PAW double counting = 61442.60414930 -59818.79689424
entropy T*S EENTRO = -0.00843363
eigenvalues EBANDS = -2518.89764183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.54493390 eV
energy without entropy = -484.53650027 energy(sigma->0) = -484.54212269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.1070667E+03 (-0.1820282E+01)
number of electron 674.0000010 magnetization 58.1093331
augmentation part 201.2736126 magnetization 41.2822552
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.743174 electrons x Angstroem
Tr[quadrupol] -14253.892084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016158 eV
added-field ion interaction -5.882786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22468E+01 rms(broyden)= 0.22463E+01
rms(prec ) = 0.26280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
2.1486 0.7913 0.5568 0.3043 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75343923
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406919.76062643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62253810
PAW double counting = 61929.42556844 -60310.14018026
entropy T*S EENTRO = 0.00679738
eigenvalues EBANDS = -2383.92871078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.47825381 eV
energy without entropy = -377.48505119 energy(sigma->0) = -377.48051960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.2916188E+00 (-0.4394232E+00)
number of electron 674.0000010 magnetization 56.7074002
augmentation part 200.9942309 magnetization 39.9838012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.147477 electrons x Angstroem
Tr[quadrupol] -14254.751938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction -4.247517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14569E+01 rms(broyden)= 0.14568E+01
rms(prec ) = 0.15898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.0429 0.8401 0.8401 0.2939 0.2939 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.40423024
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406946.05422010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76739431
PAW double counting = 62061.89150369 -60442.69731684
entropy T*S EENTRO = 0.00234058
eigenvalues EBANDS = -2356.04348735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.18663497 eV
energy without entropy = -377.18897555 energy(sigma->0) = -377.18741517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.3514080E+01 (-0.2201083E+00)
number of electron 674.0000010 magnetization 55.6358508
augmentation part 200.8516409 magnetization 39.6496373
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.120207 electrons x Angstroem
Tr[quadrupol] -14254.224650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -1.668836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13914E+01 rms(broyden)= 0.13914E+01
rms(prec ) = 0.15034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.0321 0.8662 0.8662 0.4262 0.2817 0.2817 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98312402
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406937.21510980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78341744
PAW double counting = 61911.75307975 -60289.79122831
entropy T*S EENTRO = -0.00304016
eigenvalues EBANDS = -2371.75387862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70071515 eV
energy without entropy = -380.69767499 energy(sigma->0) = -380.69970177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.9851817E+00 (-0.8439781E-01)
number of electron 674.0000010 magnetization 53.2074686
augmentation part 200.6961551 magnetization 37.1937075
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.231974 electrons x Angstroem
Tr[quadrupol] -14253.958359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001574 eV
added-field ion interaction -10.833850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11249E+01 rms(broyden)= 0.11249E+01
rms(prec ) = 0.11794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.1285 0.8946 0.8428 0.8428 0.3302 0.3302 0.1042 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81695841
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406947.45662166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.95873025
PAW double counting = 61910.94161502 -60288.50750109
entropy T*S EENTRO = -0.00484309
eigenvalues EBANDS = -2352.97715523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68589689 eV
energy without entropy = -381.68105379 energy(sigma->0) = -381.68428252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) :-0.2684816E+01 (-0.5270312E-01)
number of electron 674.0000010 magnetization 50.6290156
augmentation part 200.5839629 magnetization 35.0364135
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.217463 electrons x Angstroem
Tr[quadrupol] -14255.037145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction -14.049124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89011E+00 rms(broyden)= 0.89009E+00
rms(prec ) = 0.91800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.1403 1.0178 0.8999 0.8999 0.5081 0.3173 0.3173 0.1042 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60187599
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406988.50839267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67577475
PAW double counting = 62058.22983436 -60437.22118349
entropy T*S EENTRO = -0.00946088
eigenvalues EBANDS = -2307.68208180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.37071324 eV
energy without entropy = -384.36125236 energy(sigma->0) = -384.36755961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.3120720E+01 (-0.6187097E-01)
number of electron 674.0000010 magnetization 46.1770344
augmentation part 200.4396410 magnetization 30.5027450
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.217444 electrons x Angstroem
Tr[quadrupol] -14256.019971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction -16.643004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74653E+00 rms(broyden)= 0.74651E+00
rms(prec ) = 0.76372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.1193 1.5055 1.1063 0.7211 0.7211 0.1042 0.3048 0.3048 0.3297 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00799612
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407026.03201675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.49408451
PAW double counting = 62060.53511151 -60439.69731299
entropy T*S EENTRO = -0.00918060
eigenvalues EBANDS = -2268.33303593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.49143361 eV
energy without entropy = -387.48225301 energy(sigma->0) = -387.48837341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.5996129E+01 (-0.1759175E+00)
number of electron 674.0000010 magnetization 41.1006962
augmentation part 200.2333020 magnetization 26.8270326
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.219440 electrons x Angstroem
Tr[quadrupol] -14257.345653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction -17.450459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67821E+00 rms(broyden)= 0.67819E+00
rms(prec ) = 0.70594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
2.4436 2.4436 1.0341 0.7764 0.7764 0.6353 0.1042 0.3205 0.3205 0.2117
0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.20051507
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407069.97483040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.90929956
PAW double counting = 61924.14545750 -60302.63409831
entropy T*S EENTRO = -0.00787801
eigenvalues EBANDS = -2226.66894869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48756276 eV
energy without entropy = -393.47968475 energy(sigma->0) = -393.48493676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12397
total energy-change (2. order) :-0.5911479E+01 (-0.2567903E+00)
number of electron 674.0000010 magnetization 35.8789167
augmentation part 200.1157886 magnetization 23.2008233
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.168226 electrons x Angstroem
Tr[quadrupol] -14258.455734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000828 eV
added-field ion interaction -12.875877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68137E+00 rms(broyden)= 0.68136E+00
rms(prec ) = 0.71639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
3.6546 2.5005 0.9383 0.8308 0.8308 0.7719 0.1042 0.3181 0.3181 0.3176
0.2598 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77567822
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407092.11787142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42429768
PAW double counting = 61697.76647860 -60074.85251257
entropy T*S EENTRO = -0.01328113
eigenvalues EBANDS = -2212.92475212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.39904223 eV
energy without entropy = -399.38576110 energy(sigma->0) = -399.39461519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12335
total energy-change (2. order) :-0.4892674E+01 (-0.2487720E+00)
number of electron 674.0000010 magnetization 32.7751301
augmentation part 200.0986378 magnetization 21.9381995
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.120566 electrons x Angstroem
Tr[quadrupol] -14259.161671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -8.508563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65183E+00 rms(broyden)= 0.65182E+00
rms(prec ) = 0.69466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
4.5752 2.4073 1.0040 1.0040 0.7230 0.7230 0.4340 0.1042 0.3312 0.3312
0.2712 0.2103 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14339466
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407097.29832437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.34047570
PAW double counting = 61507.80485313 -59883.69570860
entropy T*S EENTRO = -0.01007138
eigenvalues EBANDS = -2215.11925612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.29171647 eV
energy without entropy = -404.28164509 energy(sigma->0) = -404.28835934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.3051376E+01 (-0.9484034E-01)
number of electron 674.0000010 magnetization 29.4225846
augmentation part 200.0520745 magnetization 19.6352071
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.101081 electrons x Angstroem
Tr[quadrupol] -14259.441683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -6.530270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58264E+00 rms(broyden)= 0.58264E+00
rms(prec ) = 0.62647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
5.4160 2.3357 1.1232 1.1232 0.7139 0.7139 0.5935 0.1042 0.3568 0.3200
0.3200 0.2658 0.2101 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12181426
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407095.86350787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.05198018
PAW double counting = 61463.22289112 -59838.91941189
entropy T*S EENTRO = -0.00788487
eigenvalues EBANDS = -2219.49189365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34309220 eV
energy without entropy = -407.33520733 energy(sigma->0) = -407.34046391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.2828081E+01 (-0.8998732E-01)
number of electron 674.0000010 magnetization 23.9923752
augmentation part 200.0018189 magnetization 15.3868536
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.086127 electrons x Angstroem
Tr[quadrupol] -14259.561157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -5.050254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51467E+00 rms(broyden)= 0.51466E+00
rms(prec ) = 0.56170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
7.5767 2.2591 1.3137 1.3137 0.8341 0.8341 0.7125 0.5657 0.1042 0.3152
0.3152 0.3291 0.2603 0.2123 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60191195
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407088.18464914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71742608
PAW double counting = 61482.07169864 -59858.13847760
entropy T*S EENTRO = -0.01470185
eigenvalues EBANDS = -2228.76730196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17117337 eV
energy without entropy = -410.15647152 energy(sigma->0) = -410.16627275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12537
total energy-change (2. order) :-0.3120138E+01 (-0.1539816E+00)
number of electron 674.0000010 magnetization 20.8981302
augmentation part 200.0247072 magnetization 14.7619335
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.075624 electrons x Angstroem
Tr[quadrupol] -14259.158980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -3.983147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54628E+00 rms(broyden)= 0.54627E+00
rms(prec ) = 0.57101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
8.3824 2.2688 1.3905 1.3905 0.8766 0.8766 0.6867 0.6117 0.1042 0.3351
0.3150 0.3150 0.2594 0.2228 0.2088 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66906928
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407056.07083745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95137461
PAW double counting = 61477.13905069 -59853.59959987
entropy T*S EENTRO = -0.03176656
eigenvalues EBANDS = -2261.89152256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29131135 eV
energy without entropy = -413.25954479 energy(sigma->0) = -413.28072250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.9931002E+00 (-0.3149541E-01)
number of electron 674.0000010 magnetization 20.8784742
augmentation part 200.0379843 magnetization 16.3026894
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.068343 electrons x Angstroem
Tr[quadrupol] -14258.797448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.191830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56152E+00 rms(broyden)= 0.56151E+00
rms(prec ) = 0.58207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
8.2638 2.2454 1.3904 1.3904 0.8596 0.8596 0.7166 0.6015 0.2842 0.1042
0.3403 0.3173 0.3173 0.2598 0.2598 0.2117 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46041692
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407034.22925672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92800254
PAW double counting = 61447.71338064 -59824.20408568
entropy T*S EENTRO = -0.02716900
eigenvalues EBANDS = -2284.46862073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28441153 eV
energy without entropy = -414.25724253 energy(sigma->0) = -414.27535520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.1594463E+00 (-0.2446800E-02)
number of electron 674.0000010 magnetization 20.2680251
augmentation part 200.0416146 magnetization 15.7054824
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.064629 electrons x Angstroem
Tr[quadrupol] -14258.817749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.825545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55956E+00 rms(broyden)= 0.55956E+00
rms(prec ) = 0.58088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
8.3165 2.2472 1.3962 1.3962 0.8605 0.8605 0.7212 0.5985 0.1042 0.3171
0.3171 0.3400 0.2586 0.2586 0.2117 0.1935 0.2200 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82671629
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407034.11609821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76972357
PAW double counting = 61447.40887236 -59823.90740211
entropy T*S EENTRO = -0.02712316
eigenvalues EBANDS = -2284.94146712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44385787 eV
energy without entropy = -414.41673471 energy(sigma->0) = -414.43481681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.1049114E+00 (-0.1582853E-02)
number of electron 674.0000010 magnetization 21.6446377
augmentation part 200.0353069 magnetization 17.4433292
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.067504 electrons x Angstroem
Tr[quadrupol] -14258.743193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -2.951245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57586E+00 rms(broyden)= 0.57586E+00
rms(prec ) = 0.59068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
8.1954 2.1841 1.2396 1.3969 1.3969 0.8531 0.8531 0.7687 0.5789 0.1042
0.3496 0.3496 0.3361 0.2960 0.2960 0.2587 0.2123 0.1954 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70100533
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407030.65674218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64143769
PAW double counting = 61434.14545949 -59810.57887804
entropy T*S EENTRO = -0.02412705
eigenvalues EBANDS = -2288.31984503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54876928 eV
energy without entropy = -414.52464223 energy(sigma->0) = -414.54072693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) : 0.1727923E+00 (-0.3642386E-02)
number of electron 674.0000010 magnetization 24.2915433
augmentation part 200.0782888 magnetization 19.1101170
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.070265 electrons x Angstroem
Tr[quadrupol] -14258.823374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -3.071949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53167E+00 rms(broyden)= 0.53167E+00
rms(prec ) = 0.55098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
8.0754 2.2313 2.0805 1.4522 1.4522 0.8418 0.8418 0.7940 0.5528 0.3831
0.3831 0.1042 0.3528 0.3108 0.3108 0.2626 0.2626 0.2121 0.1945 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58028979
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407034.87232126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90360158
PAW double counting = 61492.52964046 -59869.21886960
entropy T*S EENTRO = -0.03007893
eigenvalues EBANDS = -2283.81115949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37597695 eV
energy without entropy = -414.34589801 energy(sigma->0) = -414.36595063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13563
total energy-change (2. order) : 0.6855646E+00 (-0.1440022E-01)
number of electron 674.0000010 magnetization 27.2469270
augmentation part 200.1575841 magnetization 20.1950101
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.084298 electrons x Angstroem
Tr[quadrupol] -14258.911119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -3.685462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44590E+00 rms(broyden)= 0.44589E+00
rms(prec ) = 0.46450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
8.0235 3.4538 1.8889 1.8889 1.4361 0.8683 0.8683 0.6844 0.5209 0.5209
0.5497 0.1042 0.3607 0.3178 0.3178 0.2695 0.2695 0.2459 0.2121 0.1943
0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96671322
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407041.39274726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71595908
PAW double counting = 61602.68567530 -59979.83555363
entropy T*S EENTRO = -0.02637983
eigenvalues EBANDS = -2276.34699974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69041235 eV
energy without entropy = -413.66403253 energy(sigma->0) = -413.68161908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14408
total energy-change (2. order) : 0.1115955E+01 (-0.1842175E-01)
number of electron 674.0000010 magnetization 30.9128409
augmentation part 200.2314726 magnetization 22.2169126
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.101500 electrons x Angstroem
Tr[quadrupol] -14258.864994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -4.437517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48866E+00 rms(broyden)= 0.48865E+00
rms(prec ) = 0.53274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
7.8430 4.9101 2.0305 2.0305 1.3787 0.8702 0.8702 0.6214 0.6214 0.6605
0.6168 0.1042 0.3409 0.3409 0.3399 0.2794 0.2794 0.2533 0.2533 0.2119
0.1941 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21456456
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407042.42540677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98987241
PAW double counting = 61756.36030802 -60134.15896240
entropy T*S EENTRO = -0.01176790
eigenvalues EBANDS = -2274.08598598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57445756 eV
energy without entropy = -412.56268966 energy(sigma->0) = -412.57053492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15105
total energy-change (2. order) : 0.1924121E+01 (-0.2912022E-01)
number of electron 674.0000010 magnetization 32.5148475
augmentation part 200.3271203 magnetization 22.5900168
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.120972 electrons x Angstroem
Tr[quadrupol] -14258.848611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -5.288805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64057E+00 rms(broyden)= 0.64056E+00
rms(prec ) = 0.70771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
7.6834 5.2981 2.0377 2.0377 1.3679 0.8658 0.8658 0.6361 0.6361 0.6592
0.6251 0.1042 0.3422 0.3422 0.3390 0.2774 0.2774 0.2557 0.2557 0.2119
0.1941 0.1184 0.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.36315010
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407044.05257308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10553250
PAW double counting = 61927.48629897 -60305.98018896
entropy T*S EENTRO = -0.00712136
eigenvalues EBANDS = -2271.10835565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65033696 eV
energy without entropy = -410.64321560 energy(sigma->0) = -410.64796318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12215
total energy-change (2. order) : 0.1290840E+01 (-0.6816664E-02)
number of electron 674.0000010 magnetization 24.5649119
augmentation part 200.3567525 magnetization 14.3093173
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.128801 electrons x Angstroem
Tr[quadrupol] -14258.935684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -5.631098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70650E+00 rms(broyden)= 0.70650E+00
rms(prec ) = 0.77605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
9.8576 2.1295 2.0905 2.0905 1.1284 1.4123 0.8912 0.8912 0.6625 0.6625
0.6863 0.6314 0.1042 0.3614 0.3614 0.3247 0.2844 0.2844 0.2682 0.2682
0.2120 0.1938 0.2007 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02079998
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407049.10950299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.44312089
PAW double counting = 61973.65526658 -60352.27397158
entropy T*S EENTRO = -0.00168694
eigenvalues EBANDS = -2265.63644328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35949683 eV
energy without entropy = -409.35780989 energy(sigma->0) = -409.35893452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16087
total energy-change (2. order) :-0.2675463E+01 (-0.1189456E+00)
number of electron 674.0000010 magnetization 20.9206063
augmentation part 200.2532773 magnetization 13.1395722
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085486 electrons x Angstroem
Tr[quadrupol] -14258.195184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -3.227286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45828E+00 rms(broyden)= 0.45827E+00
rms(prec ) = 0.51120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
12.0715 2.2555 2.2555 1.8091 1.8091 1.4131 0.9438 0.9438 0.6933 0.6933
0.6907 0.6907 0.5249 0.1042 0.3425 0.3425 0.2992 0.2992 0.2830 0.2830
0.2481 0.2120 0.1933 0.1958 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42488325
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -407007.34672875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38004638
PAW double counting = 61795.50973745 -60173.81509249
entropy T*S EENTRO = -0.01639505
eigenvalues EBANDS = -2309.71433149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03496021 eV
energy without entropy = -412.01856516 energy(sigma->0) = -412.02949519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14444
total energy-change (2. order) :-0.1752134E+01 (-0.2213233E-01)
number of electron 674.0000010 magnetization 16.9038288
augmentation part 200.2470242 magnetization 10.7761474
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066898 electrons x Angstroem
Tr[quadrupol] -14257.166326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -2.525522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45020E+00 rms(broyden)= 0.45019E+00
rms(prec ) = 0.49680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
14.2805 2.3966 2.3966 1.8421 1.8421 1.4427 0.9801 0.9801 0.8370 0.8370
0.5800 0.5800 0.5772 0.4237 0.1042 0.3596 0.3174 0.3174 0.2810 0.2635
0.2635 0.2628 0.2120 0.1945 0.1905 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12673024
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406964.63170206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30424567
PAW double counting = 61762.88696146 -60141.40636771
entropy T*S EENTRO = -0.02846018
eigenvalues EBANDS = -2352.58142215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78709423 eV
energy without entropy = -413.75863404 energy(sigma->0) = -413.77760750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13666
total energy-change (2. order) :-0.1116646E+01 (-0.1212527E-01)
number of electron 674.0000010 magnetization 12.4174697
augmentation part 200.2461286 magnetization 8.3637063
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.042610 electrons x Angstroem
Tr[quadrupol] -14256.007438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.354363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48499E+00 rms(broyden)= 0.48498E+00
rms(prec ) = 0.51498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
16.4905 2.4299 2.4299 1.7700 1.7700 1.4807 1.0943 1.0943 0.8255 0.8255
0.5609 0.5609 0.5888 0.5888 0.1042 0.3316 0.3316 0.3380 0.2914 0.2914
0.2744 0.2633 0.2379 0.2120 0.1946 0.1913 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29796729
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406918.24145278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75120012
PAW double counting = 61705.73606240 -60084.39080468
entropy T*S EENTRO = -0.02274354
eigenvalues EBANDS = -2399.57688942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90374011 eV
energy without entropy = -414.88099657 energy(sigma->0) = -414.89615893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13596
total energy-change (2. order) :-0.1046577E+01 (-0.1104442E-01)
number of electron 674.0000010 magnetization 9.1873545
augmentation part 200.2454067 magnetization 6.9860807
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.019914 electrons x Angstroem
Tr[quadrupol] -14254.995223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.454704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47265E+00 rms(broyden)= 0.47264E+00
rms(prec ) = 0.48535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
17.8466 2.4009 2.4009 1.6885 1.6885 1.5023 1.1542 1.1542 0.8280 0.8280
0.6138 0.6138 0.5604 0.5604 0.3408 0.3408 0.1042 0.3427 0.3070 0.3070
0.2667 0.2667 0.2286 0.2286 0.2120 0.1944 0.1893 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19766748
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406879.60647453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34282163
PAW double counting = 61610.77132329 -59989.34102220
entropy T*S EENTRO = 0.00430813
eigenvalues EBANDS = -2438.86186104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95031674 eV
energy without entropy = -415.95462487 energy(sigma->0) = -415.95175278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.5398843E+00 (-0.5729392E-02)
number of electron 674.0000010 magnetization 8.3660688
augmentation part 200.2422539 magnetization 6.8923240
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.012068 electrons x Angstroem
Tr[quadrupol] -14254.474644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.167535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38112E+00 rms(broyden)= 0.38112E+00
rms(prec ) = 0.38634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
17.9178 2.3980 2.3980 1.6839 1.6839 1.4982 1.1564 1.1564 0.8286 0.8286
0.6152 0.6152 0.5516 0.5516 0.3355 0.3355 0.3434 0.3082 0.3082 0.1042
0.2665 0.2665 0.2120 0.2221 0.2221 0.1943 0.1875 0.1185 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48484411
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406858.43920965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62219877
PAW double counting = 61531.30925524 -59909.70847527
entropy T*S EENTRO = 0.01609639
eigenvalues EBANDS = -2460.31783117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49020106 eV
energy without entropy = -416.50629745 energy(sigma->0) = -416.49556653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.3757040E-01 (-0.9482681E-03)
number of electron 674.0000010 magnetization 8.3140412
augmentation part 200.2348010 magnetization 6.9544369
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.013576 electrons x Angstroem
Tr[quadrupol] -14254.331358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.107466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34614E+00 rms(broyden)= 0.34614E+00
rms(prec ) = 0.34979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
17.8928 2.4027 2.4027 1.6915 1.6915 1.4807 1.1565 1.1565 0.8292 0.8292
0.6126 0.6126 0.5419 0.5419 0.2769 0.2769 0.1042 0.3418 0.3296 0.3296
0.3023 0.3023 0.2671 0.2671 0.2273 0.2120 0.2091 0.1943 0.1881 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54491217
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406854.46085186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55168353
PAW double counting = 61512.19936681 -59890.54543140
entropy T*S EENTRO = 0.01673502
eigenvalues EBANDS = -2464.37710624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52777146 eV
energy without entropy = -416.54450648 energy(sigma->0) = -416.53334980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.3175098E-01 (-0.3136918E-03)
number of electron 674.0000010 magnetization 6.8033199
augmentation part 200.2246964 magnetization 5.4566880
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.016846 electrons x Angstroem
Tr[quadrupol] -14254.312311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.083085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33940E+00 rms(broyden)= 0.33940E+00
rms(prec ) = 0.34288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
19.0948 2.4179 2.4179 1.5510 1.5510 1.3143 1.3143 1.3371 1.0242 1.0242
0.8278 0.8278 0.6264 0.6264 0.6315 0.5967 0.3739 0.3739 0.1042 0.3240
0.3114 0.3114 0.2721 0.2721 0.2528 0.2528 0.2120 0.1185 0.1945 0.1907
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56928957
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406854.82158541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52883497
PAW double counting = 61518.15308568 -59896.51558687
entropy T*S EENTRO = 0.01660950
eigenvalues EBANDS = -2464.03309039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55952244 eV
energy without entropy = -416.57613193 energy(sigma->0) = -416.56505894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13190
total energy-change (2. order) :-0.1886132E+00 (-0.2193452E-02)
number of electron 674.0000010 magnetization 3.8936808
augmentation part 200.2035450 magnetization 2.7670777
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.025892 electrons x Angstroem
Tr[quadrupol] -14253.963762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.026801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27551E+00 rms(broyden)= 0.27551E+00
rms(prec ) = 0.27974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
20.9138 2.5239 2.5239 1.8910 1.8910 1.4725 1.4725 1.3220 0.9179 0.9179
0.8200 0.8200 0.6808 0.6808 0.6904 0.5949 0.3989 0.3989 0.1042 0.3480
0.3188 0.3188 0.2854 0.2727 0.2727 0.2575 0.2458 0.2120 0.1945 0.1909
0.1185 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67916482
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406844.34875954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29501043
PAW double counting = 61519.98963121 -59898.40592178
entropy T*S EENTRO = 0.01380941
eigenvalues EBANDS = -2474.51399073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74813567 eV
energy without entropy = -416.76194509 energy(sigma->0) = -416.75273881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14643
total energy-change (2. order) : 0.2724189E-01 (-0.4387260E-02)
number of electron 674.0000010 magnetization 2.6788115
augmentation part 200.1916375 magnetization 2.0571327
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.005364 electrons x Angstroem
Tr[quadrupol] -14253.211423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.202492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20750E+00 rms(broyden)= 0.20749E+00
rms(prec ) = 0.21700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
21.2458 2.8650 2.8650 1.4664 1.4664 1.8098 1.8098 1.4167 0.9597 0.9597
0.7414 0.7414 0.7332 0.7332 0.7727 0.5630 0.4787 0.4787 0.1042 0.3514
0.3258 0.3258 0.3021 0.2845 0.2845 0.2614 0.2468 0.2468 0.2120 0.1945
0.1908 0.1185 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85487426
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406820.72461908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21558560
PAW double counting = 61503.10342812 -59881.51261734
entropy T*S EENTRO = 0.00551905
eigenvalues EBANDS = -2498.20598489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72089378 eV
energy without entropy = -416.72641283 energy(sigma->0) = -416.72273347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12406
total energy-change (2. order) : 0.1080283E+00 (-0.1172822E-02)
number of electron 674.0000010 magnetization 2.1008224
augmentation part 200.1717712 magnetization 1.7389379
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.006156 electrons x Angstroem
Tr[quadrupol] -14252.776510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.324228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17981E+00 rms(broyden)= 0.17981E+00
rms(prec ) = 0.18424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
21.5048 3.0324 3.0324 1.8914 1.8914 1.4644 1.4644 1.3986 0.9441 0.9441
0.7430 0.7430 0.8083 0.7465 0.7465 0.5470 0.5470 0.5210 0.1042 0.3392
0.3392 0.3329 0.3050 0.3002 0.3002 0.2615 0.2552 0.2552 0.2120 0.2372
0.1185 0.1945 0.1908 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97661017
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406811.02494458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32427576
PAW double counting = 61496.39800511 -59874.69522564
entropy T*S EENTRO = 0.00265448
eigenvalues EBANDS = -2508.13716126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61286544 eV
energy without entropy = -416.61551993 energy(sigma->0) = -416.61375027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.2134898E+00 (-0.6871081E-03)
number of electron 674.0000010 magnetization 1.4615395
augmentation part 200.1678832 magnetization 1.2131945
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.006220 electrons x Angstroem
Tr[quadrupol] -14252.467367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.364699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16372E+00 rms(broyden)= 0.16372E+00
rms(prec ) = 0.17685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
22.2100 3.1836 3.1836 1.9847 1.9847 1.4660 1.4660 1.2963 0.7807 0.7807
0.8916 0.8916 0.8340 0.7776 0.7776 0.6148 0.6148 0.5355 0.1042 0.3724
0.3724 0.3149 0.3149 0.3174 0.3039 0.2679 0.2679 0.2574 0.2442 0.1185
0.2120 0.1945 0.1908 0.2011 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28768263
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406803.99572875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10433954
PAW double counting = 61513.92429708 -59892.28377863
entropy T*S EENTRO = 0.00069464
eigenvalues EBANDS = -2514.40678226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82635525 eV
energy without entropy = -416.82704989 energy(sigma->0) = -416.82658679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.1074217E+00 (-0.7272002E-03)
number of electron 674.0000010 magnetization 0.7768595
augmentation part 200.1792956 magnetization 0.6566075
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015592 electrons x Angstroem
Tr[quadrupol] -14252.147070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.914281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13735E+00 rms(broyden)= 0.13735E+00
rms(prec ) = 0.15073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
23.2383 3.3291 3.3291 2.0253 2.0253 1.4697 1.4697 1.1234 1.1234 0.8645
0.8645 0.8587 0.8587 0.7281 0.7281 0.7059 0.7059 0.5866 0.4155 0.4155
0.1042 0.3602 0.3212 0.3212 0.3135 0.2777 0.2777 0.2604 0.2470 0.2470
0.2120 0.1185 0.1945 0.1908 0.1711 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73809465
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406794.67476096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94988356
PAW double counting = 61536.80494253 -59915.33763274
entropy T*S EENTRO = -0.00030908
eigenvalues EBANDS = -2522.95691540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93377693 eV
energy without entropy = -416.93346785 energy(sigma->0) = -416.93367390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.8120732E-01 (-0.6015464E-03)
number of electron 674.0000010 magnetization 0.3044347
augmentation part 200.1978132 magnetization 0.3205566
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015885 electrons x Angstroem
Tr[quadrupol] -14251.885531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.931433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11357E+00 rms(broyden)= 0.11357E+00
rms(prec ) = 0.11850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
23.7825 3.4099 3.4099 2.0348 2.0348 1.4717 1.4717 1.1360 1.1360 1.1672
1.1672 0.7943 0.7943 0.7489 0.7489 0.6972 0.6972 0.5681 0.4802 0.4802
0.1042 0.3549 0.3262 0.3262 0.3149 0.2894 0.2894 0.2573 0.2573 0.2587
0.2443 0.2120 0.1185 0.1945 0.1908 0.1712 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72094269
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406785.80349669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82486543
PAW double counting = 61549.43771593 -59928.09553779
entropy T*S EENTRO = -0.00079123
eigenvalues EBANDS = -2531.64160309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01498424 eV
energy without entropy = -417.01419301 energy(sigma->0) = -417.01472050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.1205239E+00 (-0.3743859E-03)
number of electron 674.0000010 magnetization -0.0199808
augmentation part 200.1987404 magnetization 0.0905242
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.026956 electrons x Angstroem
Tr[quadrupol] -14251.727229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.580610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88493E-01 rms(broyden)= 0.88493E-01
rms(prec ) = 0.92532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
24.6590 4.5038 2.8581 2.8581 1.4733 1.4733 1.5625 1.5625 1.1290 1.1290
1.0476 0.8051 0.8051 0.7589 0.7589 0.7533 0.7533 0.5762 0.5564 0.5564
0.1042 0.3754 0.3754 0.3201 0.3201 0.3254 0.2807 0.2807 0.2724 0.2556
0.2486 0.2486 0.2120 0.1185 0.1945 0.1908 0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07175150
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406782.53337771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72975848
PAW double counting = 61548.89096644 -59927.46915775
entropy T*S EENTRO = -0.00048949
eigenvalues EBANDS = -2534.36788016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13550818 eV
energy without entropy = -417.13501869 energy(sigma->0) = -417.13534502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.2218952E+00 (-0.5025439E-03)
number of electron 674.0000010 magnetization -0.3170288
augmentation part 200.1958146 magnetization -0.1611447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.050943 electrons x Angstroem
Tr[quadrupol] -14251.591378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.835159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63319E-01 rms(broyden)= 0.63318E-01
rms(prec ) = 0.69809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
25.2001 5.3641 2.7603 2.7603 1.4735 1.4735 1.7111 1.7111 1.2292 1.0590
1.0590 0.8553 0.8553 0.7545 0.7545 0.7148 0.7148 0.5936 0.5936 0.5743
0.4306 0.1042 0.3753 0.3348 0.3348 0.3130 0.3130 0.2828 0.2828 0.2622
0.2529 0.2529 0.2445 0.2120 0.1185 0.1945 0.1908 0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81714787
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.72289473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54893461
PAW double counting = 61548.84983782 -59927.32238321
entropy T*S EENTRO = -0.00041481
eigenvalues EBANDS = -2535.07055145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35740339 eV
energy without entropy = -417.35698858 energy(sigma->0) = -417.35726512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.1558750E+00 (-0.3343152E-03)
number of electron 674.0000010 magnetization -0.3912599
augmentation part 200.2032857 magnetization -0.2049924
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.066074 electrons x Angstroem
Tr[quadrupol] -14251.492341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -3.480131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47300E-01 rms(broyden)= 0.47299E-01
rms(prec ) = 0.55781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
25.4453 6.1913 2.6358 2.6358 1.4733 1.4733 1.7761 1.7761 1.4576 1.1464
1.1464 0.8918 0.8918 0.7729 0.7729 0.7115 0.7115 0.6075 0.6075 0.5202
0.5202 0.4076 0.1042 0.3499 0.3499 0.3188 0.3188 0.1185 0.2852 0.2852
0.2712 0.2712 0.2120 0.2495 0.2495 0.2458 0.1945 0.1908 0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17212418
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406777.82073578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39277622
PAW double counting = 61554.81458572 -59933.32228731
entropy T*S EENTRO = 0.00009116
eigenvalues EBANDS = -2537.29275311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51327842 eV
energy without entropy = -417.51336958 energy(sigma->0) = -417.51330881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.1543653E+00 (-0.5557710E-03)
number of electron 674.0000010 magnetization -0.2032478
augmentation part 200.2148070 magnetization -0.0452585
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.081128 electrons x Angstroem
Tr[quadrupol] -14251.435935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -4.030970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26280E-01 rms(broyden)= 0.26279E-01
rms(prec ) = 0.31323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
25.3966 6.9035 2.7853 2.7853 1.9972 1.4734 1.4734 1.4801 1.4801 1.3140
1.3140 0.9094 0.9094 0.7794 0.7794 0.7281 0.7281 0.6446 0.6097 0.5436
0.5436 0.4654 0.1042 0.3673 0.3673 0.3208 0.3208 0.3260 0.1185 0.2805
0.2805 0.2808 0.2120 0.2609 0.2499 0.2499 0.2422 0.1945 0.1908 0.1711
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62122042
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406776.24492847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24810717
PAW double counting = 61571.03944715 -59949.64002053
entropy T*S EENTRO = -0.00001962
eigenvalues EBANDS = -2538.23437033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66764371 eV
energy without entropy = -417.66762410 energy(sigma->0) = -417.66763718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.8686890E-01 (-0.3600905E-03)
number of electron 674.0000010 magnetization -0.0548633
augmentation part 200.2215199 magnetization 0.0298356
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.094561 electrons x Angstroem
Tr[quadrupol] -14251.449218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -4.416292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19777E-01 rms(broyden)= 0.19777E-01
rms(prec ) = 0.21949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
25.2514 7.1287 2.9904 2.9904 2.0166 1.4735 1.4735 1.4405 1.4405 1.4304
1.4304 0.8943 0.8943 0.7822 0.7822 0.7308 0.7308 0.7319 0.6208 0.5887
0.5887 0.5490 0.4170 0.1042 0.3680 0.3419 0.3419 0.3171 0.3171 0.1185
0.2823 0.2823 0.2120 0.2653 0.2653 0.2499 0.2499 0.2414 0.1945 0.1908
0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23582994
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406777.09474402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18044472
PAW double counting = 61583.91090321 -59962.58166381
entropy T*S EENTRO = -0.00010351
eigenvalues EBANDS = -2536.94809966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75451261 eV
energy without entropy = -417.75440910 energy(sigma->0) = -417.75447811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.2616163E-01 (-0.9500715E-04)
number of electron 674.0000010 magnetization -0.0163766
augmentation part 200.2246941 magnetization 0.0174649
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.102032 electrons x Angstroem
Tr[quadrupol] -14251.493231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -4.460750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17581E-01 rms(broyden)= 0.17580E-01
rms(prec ) = 0.18174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
25.2130 7.7294 3.2188 3.2188 1.9507 1.9507 1.4735 1.4735 1.4460 1.4460
1.2337 0.9536 0.9536 0.7776 0.7776 0.8525 0.7541 0.7541 0.6056 0.6056
0.5968 0.5968 0.5068 0.1042 0.3852 0.3555 0.3555 0.1185 0.3202 0.3202
0.3118 0.2826 0.2826 0.2120 0.2649 0.2649 0.2499 0.2499 0.2416 0.1945
0.1908 0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19132910
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406778.33062986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16169874
PAW double counting = 61585.11241791 -59963.80701825
entropy T*S EENTRO = -0.00018053
eigenvalues EBANDS = -2535.65121187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78067424 eV
energy without entropy = -417.78049372 energy(sigma->0) = -417.78061407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.3194875E-01 (-0.6923267E-04)
number of electron 674.0000010 magnetization -0.0740371
augmentation part 200.2253113 magnetization -0.0627933
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.109354 electrons x Angstroem
Tr[quadrupol] -14251.525999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.454586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16541E-01 rms(broyden)= 0.16541E-01
rms(prec ) = 0.16994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
25.3350 8.6895 3.2524 3.2524 2.1724 2.1724 1.4735 1.4735 1.4209 1.4209
1.1566 1.0632 1.0632 0.7765 0.7765 0.7580 0.7580 0.7312 0.7312 0.7246
0.5827 0.5505 0.5505 0.1042 0.4128 0.3754 0.1185 0.3440 0.3440 0.3192
0.3192 0.2891 0.2813 0.2813 0.2120 0.2623 0.2623 0.2502 0.2502 0.2413
0.1945 0.1908 0.1711 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19744718
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406779.29463563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13728111
PAW double counting = 61582.13123542 -59960.83053555
entropy T*S EENTRO = -0.00017506
eigenvalues EBANDS = -2534.69616097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81262300 eV
energy without entropy = -417.81244793 energy(sigma->0) = -417.81256464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.3402428E-01 (-0.5385983E-04)
number of electron 674.0000010 magnetization -0.0803406
augmentation part 200.2246660 magnetization -0.0615980
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115538 electrons x Angstroem
Tr[quadrupol] -14251.557006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -4.017080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16400E-01 rms(broyden)= 0.16400E-01
rms(prec ) = 0.16882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
24.5680 8.4209 2.8981 2.3120 2.3120 1.5518 1.5518 1.3733 1.3733 1.0307
1.0307 0.9088 0.9088 0.7155 0.7155 0.7163 0.5314 0.5314 0.5158 0.5158
0.0863 0.3993 0.3842 0.3588 0.3588 0.3399 0.1656 0.1694 0.1715 0.3062
0.1888 0.1943 0.2126 0.2857 0.2686 0.2402 0.2436 0.2488 0.2550 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63491273
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406779.64947344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11224554
PAW double counting = 61580.12496925 -59958.81924107
entropy T*S EENTRO = -0.00016615
eigenvalues EBANDS = -2534.79281464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84664728 eV
energy without entropy = -417.84648113 energy(sigma->0) = -417.84659190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.7298224E-02 (-0.1451831E-04)
number of electron 674.0000010 magnetization -0.0599128
augmentation part 200.2226704 magnetization -0.0379145
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.117844 electrons x Angstroem
Tr[quadrupol] -14251.590985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -3.745645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14483E-01 rms(broyden)= 0.14483E-01
rms(prec ) = 0.15138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
24.6265 8.9169 2.8704 2.2342 2.2342 1.5335 1.5335 1.4826 1.4826 1.2183
1.0512 1.0512 0.8655 0.8655 0.7020 0.7020 0.5617 0.5617 0.5414 0.4931
0.4931 0.0836 0.3974 0.3581 0.3581 0.3613 0.3255 0.1654 0.1703 0.1718
0.3041 0.1890 0.1942 0.2127 0.2871 0.2649 0.2384 0.2431 0.2476 0.2552
0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90633168
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.53278586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11561344
PAW double counting = 61576.16126156 -59954.82540790
entropy T*S EENTRO = -0.00006104
eigenvalues EBANDS = -2534.22181788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85394550 eV
energy without entropy = -417.85388446 energy(sigma->0) = -417.85392516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8986
total energy-change (2. order) :-0.9376072E-02 (-0.1104566E-04)
number of electron 674.0000010 magnetization -0.0596410
augmentation part 200.2230002 magnetization -0.0442236
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.121464 electrons x Angstroem
Tr[quadrupol] -14251.620645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -3.135901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14073E-01 rms(broyden)= 0.14073E-01
rms(prec ) = 0.14567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
24.5801 9.1588 3.1463 2.3093 1.5273 1.5273 1.9019 1.6053 1.6053 1.3171
1.0835 1.0835 0.8689 0.8689 0.7025 0.7025 0.6040 0.5404 0.5404 0.5345
0.5030 0.5030 0.0816 0.3768 0.3768 0.3450 0.3450 0.3212 0.1652 0.1708
0.1725 0.3029 0.1890 0.1942 0.2126 0.2868 0.2650 0.2398 0.2425 0.2425
0.2544 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51605054
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.61201271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10555848
PAW double counting = 61577.01346006 -59955.68366944
entropy T*S EENTRO = -0.00005667
eigenvalues EBANDS = -2534.74557234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86332158 eV
energy without entropy = -417.86326491 energy(sigma->0) = -417.86330269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8527
total energy-change (2. order) :-0.4434023E-02 (-0.6111721E-05)
number of electron 674.0000010 magnetization -0.0631905
augmentation part 200.2228714 magnetization -0.0496510
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.123581 electrons x Angstroem
Tr[quadrupol] -14251.634757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -2.821836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12685E-01 rms(broyden)= 0.12685E-01
rms(prec ) = 0.13175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
24.5357 9.3738 3.3132 2.3454 1.5226 1.5226 1.9710 1.9710 1.3856 1.3856
1.0898 1.0898 0.9165 0.7219 0.7219 0.7960 0.7960 0.6471 0.5361 0.5361
0.5005 0.5005 0.0799 0.3902 0.3787 0.3482 0.3482 0.3400 0.1652 0.1710
0.1735 0.1890 0.1942 0.2126 0.3119 0.2967 0.2888 0.2640 0.2384 0.2431
0.2445 0.2546 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83009995
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.72393407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09969766
PAW double counting = 61576.12225113 -59954.79144775
entropy T*S EENTRO = -0.00007392
eigenvalues EBANDS = -2534.94726910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86775560 eV
energy without entropy = -417.86768168 energy(sigma->0) = -417.86773096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8755
total energy-change (2. order) :-0.3100044E-02 (-0.6813100E-05)
number of electron 674.0000010 magnetization -0.0585134
augmentation part 200.2217057 magnetization -0.0441688
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.129453 electrons x Angstroem
Tr[quadrupol] -14251.393258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -7.590764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10471E-01 rms(broyden)= 0.10471E-01
rms(prec ) = 0.10670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
24.5359 9.4477 3.6118 2.2978 2.2978 1.5225 1.5225 2.0449 1.4600 1.4600
1.1615 1.0493 1.0493 0.8184 0.8184 0.7750 0.7750 0.6954 0.5452 0.5452
0.5240 0.0926 0.4378 0.4378 0.1347 0.3936 0.3673 0.3522 0.3522 0.1646
0.1711 0.3271 0.1897 0.1946 0.2128 0.3069 0.2867 0.2867 0.2319 0.2638
0.2581 0.2517 0.2435 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06112887
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.89912369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09618300
PAW double counting = 61574.92030084 -59953.58248029
entropy T*S EENTRO = -0.00011918
eigenvalues EBANDS = -2530.00966569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87085564 eV
energy without entropy = -417.87073646 energy(sigma->0) = -417.87081592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7803
total energy-change (2. order) :-0.1402283E-02 (-0.3041078E-05)
number of electron 674.0000010 magnetization -0.0474478
augmentation part 200.2208362 magnetization -0.0335504
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.132921 electrons x Angstroem
Tr[quadrupol] -14251.288652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -9.777050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83961E-02 rms(broyden)= 0.83960E-02
rms(prec ) = 0.85399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
20.1060 9.3217 3.7954 1.8945 1.8945 2.3706 1.7273 1.6710 1.6710 0.8728
0.8728 0.8951 0.8951 0.6631 0.6631 0.5857 0.5857 0.5216 0.5216 0.0779
0.4580 0.3848 0.3848 0.3866 0.3437 0.3437 0.1648 0.1712 0.1784 0.1949
0.1915 0.3122 0.2913 0.2913 0.2796 0.2635 0.2635 0.2382 0.2437 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87481610
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406781.05652693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09477735
PAW double counting = 61573.81619999 -59952.47199354
entropy T*S EENTRO = -0.00013136
eigenvalues EBANDS = -2527.67232004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87225793 eV
energy without entropy = -417.87212657 energy(sigma->0) = -417.87221414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7321
total energy-change (2. order) :-0.8562978E-03 (-0.2190834E-05)
number of electron 674.0000010 magnetization -0.0427966
augmentation part 200.2202128 magnetization -0.0310099
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133267 electrons x Angstroem
Tr[quadrupol] -14251.267018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -10.200139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69943E-02 rms(broyden)= 0.69942E-02
rms(prec ) = 0.75257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
20.1088 9.5430 3.9493 2.5486 2.3331 1.8933 1.8933 1.5724 1.5724 0.8574
0.8574 0.8911 0.8911 0.7005 0.7005 0.6163 0.6163 0.5846 0.0482 0.4818
0.4818 0.4201 0.4201 0.4280 0.3614 0.1647 0.1707 0.1707 0.1947 0.1916
0.3340 0.3223 0.3061 0.2965 0.2766 0.2655 0.2655 0.2649 0.2382 0.2442
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45172480
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406781.09240963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09378103
PAW double counting = 61573.04704277 -59951.69716877
entropy T*S EENTRO = -0.00012292
eigenvalues EBANDS = -2527.21888201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87311422 eV
energy without entropy = -417.87299131 energy(sigma->0) = -417.87307325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) :-0.3522239E-03 (-0.1369326E-05)
number of electron 674.0000010 magnetization -0.0419518
augmentation part 200.2196298 magnetization -0.0299611
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133512 electrons x Angstroem
Tr[quadrupol] -14251.259596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -10.218861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58123E-02 rms(broyden)= 0.58123E-02
rms(prec ) = 0.64866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
20.1023 9.6291 4.2276 2.5659 2.4659 1.8976 1.8976 1.6003 1.6003 0.8631
0.8631 0.8832 0.8832 0.7184 0.7184 0.6450 0.6450 0.0516 0.5795 0.5319
0.5319 0.4420 0.4235 0.3855 0.3855 0.1648 0.1684 0.1711 0.1950 0.1915
0.3501 0.3405 0.3263 0.3001 0.2967 0.2760 0.2643 0.2613 0.2613 0.2382
0.2442 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43300033
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406781.06880025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09326862
PAW double counting = 61572.62866691 -59951.27400688
entropy T*S EENTRO = -0.00012192
eigenvalues EBANDS = -2527.22839377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87346645 eV
energy without entropy = -417.87334453 energy(sigma->0) = -417.87342581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.3425767E-04 (-0.5830145E-06)
number of electron 674.0000010 magnetization -0.0325272
augmentation part 200.2195057 magnetization -0.0204921
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133799 electrons x Angstroem
Tr[quadrupol] -14251.254018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -10.240854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49103E-02 rms(broyden)= 0.49102E-02
rms(prec ) = 0.53152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
20.0725 9.6498 4.5030 1.8934 1.8934 2.6189 2.4013 1.6322 1.6322 0.8066
0.8066 0.8079 0.8079 0.8827 0.8827 0.7374 0.7374 0.5839 0.5839 0.0547
0.5328 0.5328 0.4313 0.3476 0.3476 0.3698 0.1560 0.1647 0.1712 0.1909
0.1950 0.3340 0.3340 0.3143 0.3054 0.2873 0.2831 0.2633 0.2609 0.2381
0.2454 0.2465 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.41100592
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406781.01788848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09265449
PAW double counting = 61572.23521840 -59950.87844446
entropy T*S EENTRO = -0.00012752
eigenvalues EBANDS = -2527.25883954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87350071 eV
energy without entropy = -417.87337318 energy(sigma->0) = -417.87345820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5818
total energy-change (2. order) : 0.6829810E-04 (-0.3048464E-06)
number of electron 674.0000010 magnetization -0.0289927
augmentation part 200.2194607 magnetization -0.0194376
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.133642 electrons x Angstroem
Tr[quadrupol] -14251.270047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction -9.830103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44121E-02 rms(broyden)= 0.44121E-02
rms(prec ) = 0.47666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
20.0767 9.7131 4.9501 2.7576 1.8953 1.8953 2.2652 1.7217 1.7217 0.8168
0.8168 0.9691 0.8693 0.8693 0.8483 0.7969 0.7969 0.6065 0.6065 0.5834
0.5101 0.5101 0.0573 0.4154 0.3483 0.3483 0.1451 0.3664 0.1647 0.1712
0.1908 0.1948 0.3342 0.3239 0.3082 0.2880 0.2880 0.2760 0.2633 0.2366
0.2503 0.2503 0.2437 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82175817
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406781.00353044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09247450
PAW double counting = 61572.21594775 -59950.85878455
entropy T*S EENTRO = -0.00012805
eigenvalues EBANDS = -2527.68409031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87343241 eV
energy without entropy = -417.87330436 energy(sigma->0) = -417.87338972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) :-0.3805147E-04 (-0.3327918E-06)
number of electron 674.0000010 magnetization -0.0291890
augmentation part 200.2194327 magnetization -0.0206923
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.133430 electrons x Angstroem
Tr[quadrupol] -14251.281734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -9.416419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36029E-02 rms(broyden)= 0.36028E-02
rms(prec ) = 0.38042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
10.5016 5.0788 4.3271 2.2858 2.2858 1.6516 1.6516 1.5024 1.5024 1.0318
1.0318 0.7528 0.7528 0.7598 0.7598 0.7541 0.7541 0.5952 0.0589 0.5147
0.3518 0.3518 0.3984 0.3984 0.1546 0.1648 0.1712 0.1910 0.3504 0.3200
0.3200 0.2976 0.2913 0.2738 0.2738 0.2645 0.2356 0.2490 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.23544316
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.89589522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09164679
PAW double counting = 61571.99521348 -59950.63727568
entropy T*S EENTRO = -0.00012736
eigenvalues EBANDS = -2528.20539613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87347046 eV
energy without entropy = -417.87334310 energy(sigma->0) = -417.87342801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.5575002E-04 (-0.5341039E-06)
number of electron 674.0000010 magnetization -0.0261491
augmentation part 200.2192620 magnetization -0.0176898
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.133160 electrons x Angstroem
Tr[quadrupol] -14251.292500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -9.000085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27734E-02 rms(broyden)= 0.27733E-02
rms(prec ) = 0.29315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
10.7093 5.4751 4.3286 2.5727 1.6497 1.6497 2.2652 1.5856 1.4508 1.4508
0.8752 0.8752 1.0265 0.7635 0.7635 0.6440 0.6440 0.6065 0.0590 0.5114
0.4480 0.4480 0.3974 0.3682 0.3682 0.1541 0.1648 0.1713 0.1910 0.3372
0.3298 0.3004 0.2917 0.2770 0.2770 0.2646 0.2338 0.2441 0.2477 0.2477
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65177956
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.76801672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09065469
PAW double counting = 61571.55573463 -59950.19633944
entropy T*S EENTRO = -0.00012970
eigenvalues EBANDS = -2528.75012973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87352621 eV
energy without entropy = -417.87339651 energy(sigma->0) = -417.87348298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5710
total energy-change (2. order) :-0.4710468E-04 (-0.2670149E-06)
number of electron 674.0000010 magnetization -0.0221028
augmentation part 200.2191939 magnetization -0.0145788
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.132824 electrons x Angstroem
Tr[quadrupol] -14251.304643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction -8.581035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21455E-02 rms(broyden)= 0.21454E-02
rms(prec ) = 0.22409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
10.9846 5.7825 4.5097 2.6797 1.7022 1.7022 2.2627 1.6986 1.4304 1.4304
1.1648 0.9261 0.9261 0.6524 0.6524 0.7802 0.7802 0.6279 0.5906 0.0589
0.5075 0.5057 0.1484 0.3865 0.3865 0.1648 0.1712 0.1909 0.3211 0.3211
0.3377 0.3276 0.2278 0.2895 0.2895 0.2794 0.2599 0.2599 0.2657 0.2492
0.2424 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07083202
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.66440563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08993881
PAW double counting = 61571.35120062 -59949.99077652
entropy T*S EENTRO = -0.00012692
eigenvalues EBANDS = -2529.27315621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87357331 eV
energy without entropy = -417.87344639 energy(sigma->0) = -417.87353101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5369
total energy-change (2. order) :-0.2855720E-04 (-0.1784962E-06)
number of electron 674.0000010 magnetization -0.0129323
augmentation part 200.2190730 magnetization -0.0064792
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.132563 electrons x Angstroem
Tr[quadrupol] -14251.319522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction -8.168657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16735E-02 rms(broyden)= 0.16734E-02
rms(prec ) = 0.17639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
11.0595 6.4540 4.5823 2.9408 2.3538 1.6128 1.6128 1.9733 1.4495 1.4495
1.2931 0.8892 0.8892 0.7241 0.7241 0.8030 0.8030 0.6690 0.5942 0.0586
0.5335 0.5139 0.3961 0.3961 0.1476 0.3267 0.3267 0.3569 0.1647 0.1714
0.1911 0.2035 0.3263 0.3159 0.2917 0.2917 0.2701 0.2701 0.2646 0.2499
0.2403 0.2437 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48321232
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.61289751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08954217
PAW double counting = 61571.16447493 -59949.80316411
entropy T*S EENTRO = -0.00013247
eigenvalues EBANDS = -2529.73755770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87360187 eV
energy without entropy = -417.87346940 energy(sigma->0) = -417.87355771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4975
total energy-change (2. order) :-0.5795937E-04 (-0.1132586E-06)
number of electron 674.0000010 magnetization -0.0055765
augmentation part 200.2189697 magnetization -0.0016574
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.132298 electrons x Angstroem
Tr[quadrupol] -14251.334798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -7.757579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11934E-02 rms(broyden)= 0.11933E-02
rms(prec ) = 0.12473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
11.2681 7.6156 4.6011 3.1409 2.2267 2.2267 1.6236 1.6236 1.5238 1.4494
1.4494 0.8660 0.8660 0.7346 0.7346 0.7637 0.7637 0.6943 0.6242 0.5763
0.5119 0.0596 0.4099 0.4099 0.3582 0.3582 0.1441 0.3604 0.1648 0.1712
0.1887 0.1940 0.3263 0.3163 0.3062 0.2925 0.2925 0.2650 0.2650 0.2565
0.2365 0.2426 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89429232
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.57411865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08929223
PAW double counting = 61571.11869706 -59949.75688821
entropy T*S EENTRO = -0.00013178
eigenvalues EBANDS = -2530.18772331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87365983 eV
energy without entropy = -417.87352805 energy(sigma->0) = -417.87361590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5095
total energy-change (2. order) :-0.3909761E-04 (-0.1187734E-06)
number of electron 674.0000010 magnetization -0.0022201
augmentation part 200.2188680 magnetization -0.0001222
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.132028 electrons x Angstroem
Tr[quadrupol] -14251.370316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction -6.953926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65568E-03 rms(broyden)= 0.65540E-03
rms(prec ) = 0.70381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
11.2345 4.4107 3.1564 2.5445 1.9826 1.5398 1.5398 1.3304 1.1618 0.8712
0.8712 0.8272 0.8272 0.6305 0.6305 0.6129 0.6129 0.6161 0.5030 0.5030
0.0631 0.4274 0.3924 0.3567 0.1648 0.1712 0.3342 0.3211 0.3211 0.1919
0.1949 0.2077 0.2946 0.2792 0.2326 0.2660 0.2439 0.2439 0.2577 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69794750
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.53783520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08901424
PAW double counting = 61571.00618518 -59949.64390980
entropy T*S EENTRO = -0.00013378
eigenvalues EBANDS = -2531.02788758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87369893 eV
energy without entropy = -417.87356514 energy(sigma->0) = -417.87365433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5668
total energy-change (2. order) :-0.2772563E-04 (-0.1808023E-06)
number of electron 674.0000010 magnetization -0.0023463
augmentation part 200.2187698 magnetization -0.0012614
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.131861 electrons x Angstroem
Tr[quadrupol] -14251.426164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction -5.764863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19322E-03 rms(broyden)= 0.19225E-03
rms(prec ) = 0.20165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
11.3100 4.4727 3.5269 2.4862 1.9938 1.5648 1.5648 1.3445 1.1595 0.8774
0.8774 0.8783 0.7842 0.6153 0.6153 0.6866 0.6866 0.6021 0.0604 0.4966
0.4966 0.4435 0.4307 0.3947 0.3603 0.1648 0.1712 0.1880 0.1938 0.2057
0.3360 0.3139 0.3139 0.2934 0.2250 0.2711 0.2650 0.2444 0.2444 0.2501
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88701163
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.48951908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08852064
PAW double counting = 61570.74245309 -59949.37944506
entropy T*S EENTRO = -0.00013729
eigenvalues EBANDS = -2532.26553109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87372665 eV
energy without entropy = -417.87358936 energy(sigma->0) = -417.87368089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2932
total energy-change (2. order) :-0.4636962E-04 (-0.2885856E-07)
number of electron 674.0000010 magnetization 0.0002899
augmentation part 200.2187664 magnetization 0.0012765
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.131728 electrons x Angstroem
Tr[quadrupol] -14251.485342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -4.579986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15311E-03 rms(broyden)= 0.15196E-03
rms(prec ) = 0.16641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
11.3179 4.0806 4.0806 2.3999 1.7775 1.6805 1.6805 1.2976 1.2976 1.0682
0.9056 0.9056 0.7961 0.7961 0.6012 0.6012 0.6871 0.6065 0.6065 0.0586
0.4981 0.4981 0.4624 0.3932 0.3932 0.1648 0.1712 0.1868 0.1928 0.2057
0.3549 0.3322 0.3174 0.3174 0.2964 0.2264 0.2718 0.2649 0.2443 0.2443
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07188979
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.46773250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08843548
PAW double counting = 61570.76758377 -59949.40468804
entropy T*S EENTRO = -0.00013698
eigenvalues EBANDS = -2533.47204503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87377302 eV
energy without entropy = -417.87363604 energy(sigma->0) = -417.87372736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.2438863E-04 (-0.3904780E-07)
number of electron 674.0000010 magnetization -0.0004037
augmentation part 200.2187286 magnetization -0.0002086
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.131729 electrons x Angstroem
Tr[quadrupol] -14251.524375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -3.793953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13006E-03 rms(broyden)= 0.12870E-03
rms(prec ) = 0.16797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
11.3416 4.1923 4.1923 2.5784 1.8995 1.8995 1.4893 1.4256 1.4256 1.0857
0.8585 0.8585 0.8206 0.8206 0.6134 0.6134 0.7388 0.7181 0.0584 0.5548
0.5077 0.5077 0.4584 0.4241 0.3994 0.3762 0.1712 0.1648 0.1859 0.1913
0.2060 0.3447 0.3251 0.3112 0.3112 0.2244 0.2851 0.2711 0.2645 0.2443
0.2443 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85792249
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.45164701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08840712
PAW double counting = 61570.81523816 -59949.45234535
entropy T*S EENTRO = -0.00013748
eigenvalues EBANDS = -2534.27415584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87379741 eV
energy without entropy = -417.87365993 energy(sigma->0) = -417.87375158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.1473117E-04 (-0.2529530E-07)
number of electron 674.0000010 magnetization -0.0014756
augmentation part 200.2187411 magnetization -0.0011883
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.131614 electrons x Angstroem
Tr[quadrupol] -14251.544651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction -3.397934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11974E-03 rms(broyden)= 0.11826E-03
rms(prec ) = 0.16447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
11.3575 4.2719 4.2719 2.5732 2.0955 2.0955 1.4262 1.4262 1.4246 1.0812
0.8727 0.8727 0.8476 0.8476 0.7904 0.6249 0.6249 0.7129 0.6107 0.6107
0.0451 0.5039 0.5039 0.4203 0.4203 0.3975 0.3763 0.1711 0.1648 0.1858
0.1914 0.3444 0.2060 0.3221 0.3051 0.3051 0.2247 0.2861 0.2709 0.2644
0.2442 0.2442 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25394203
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.44192041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08835627
PAW double counting = 61570.80852889 -59949.44570245
entropy T*S EENTRO = -0.00013680
eigenvalues EBANDS = -2534.67980018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87381214 eV
energy without entropy = -417.87367534 energy(sigma->0) = -417.87376654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2791
total energy-change (2. order) :-0.1475860E-04 (-0.1544258E-07)
number of electron 674.0000010 magnetization -0.0006646
augmentation part 200.2187563 magnetization -0.0001392
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.131534 electrons x Angstroem
Tr[quadrupol] -14251.504854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -4.180769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11258E-03 rms(broyden)= 0.11102E-03
rms(prec ) = 0.14608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
10.2664 5.6076 3.6295 2.2555 2.0686 2.0686 1.3857 1.3316 1.3316 1.0878
0.8309 0.8309 0.7562 0.7562 0.6706 0.6706 0.0429 0.6241 0.5103 0.5103
0.4629 0.1647 0.1710 0.4307 0.1855 0.3927 0.3927 0.3714 0.3352 0.2204
0.3169 0.2977 0.2977 0.2885 0.2376 0.2443 0.2468 0.2501 0.2640 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47110800
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.42911600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08827683
PAW double counting = 61570.80224669 -59949.43940431
entropy T*S EENTRO = -0.00013665
eigenvalues EBANDS = -2533.90972197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87382690 eV
energy without entropy = -417.87369026 energy(sigma->0) = -417.87378135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2801
total energy-change (2. order) :-0.1390209E-04 (-0.1666568E-07)
number of electron 674.0000010 magnetization -0.0008466
augmentation part 200.2187524 magnetization -0.0005618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.131448 electrons x Angstroem
Tr[quadrupol] -14251.424928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -5.746805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56379E-04 rms(broyden)= 0.53187E-04
rms(prec ) = 0.66514E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
10.2691 5.7001 3.7505 2.2250 2.2250 2.0594 1.3903 1.3359 1.3359 1.0607
1.0607 0.7856 0.7856 0.7834 0.6715 0.6715 0.0419 0.6011 0.5175 0.5175
0.4590 0.4325 0.3920 0.3920 0.3979 0.1647 0.1711 0.1856 0.3602 0.3295
0.2205 0.3014 0.3014 0.2918 0.2918 0.2376 0.2437 0.2468 0.2502 0.2643
0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90507260
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.41907736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08823761
PAW double counting = 61570.82767984 -59949.46479144
entropy T*S EENTRO = -0.00013681
eigenvalues EBANDS = -2532.35374575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87384080 eV
energy without entropy = -417.87370399 energy(sigma->0) = -417.87379520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.8283794E-05 (-0.1348185E-07)
number of electron 674.0000010 magnetization -0.0008466
augmentation part 200.2187524 magnetization -0.0005618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.131391 electrons x Angstroem
Tr[quadrupol] -14251.385108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -6.528343 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12353500
Ewald energy TEWEN = 356868.59228719
-Hartree energ DENC = -406780.41271270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08820626
PAW double counting = 61570.83335802 -59949.47042698
entropy T*S EENTRO = -0.00013705
eigenvalues EBANDS = -2531.57859213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87384909 eV
energy without entropy = -417.87371204 energy(sigma->0) = -417.87380340
--------------------------------------------------------------------------------------------------------
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 -73.8307 2 -73.8325 3 -73.8326 4 -73.8352 5 -73.8196
6 -73.8076 7 -73.8178 8 -73.8214 9 -73.8411 10 -73.8256
11 -73.8421 12 -73.8111 13 -73.8336 14 -73.8381 15 -73.8424
16 -73.8298 17 -74.3578 18 -74.3602 19 -74.3433 20 -74.3324
21 -74.3607 22 -74.3550 23 -74.3392 24 -74.3575 25 -74.3258
26 -74.3507 27 -74.3488 28 -74.3538 29 -74.3630 30 -74.3611
31 -74.3566 32 -74.3216 33 -74.3550 34 -74.3456 35 -74.3590
36 -74.3617 37 -74.3566 38 -74.3510 39 -74.3521 40 -74.3594
41 -74.3343 42 -74.3435 43 -74.3435 44 -74.3312 45 -74.3263
46 -74.3490 47 -74.3792 48 -74.3480 49 -73.8410 50 -73.8551
51 -73.8514 52 -73.8664 53 -74.2369 54 -73.8228 55 -73.8425
56 -73.8608 57 -73.8653 58 -73.8455 59 -73.8525 60 -73.8411
61 -73.8653 62 -73.8373 63 -73.8209 64 -73.8641 65 -40.3505
66 -39.6869 67 -39.4374 68 -40.6715 69 -76.9550 70 -77.2032
71 -76.9178 72 -75.8713 73 -95.1468
E-fermi : -0.1846 XC(G=0): -5.1058 alpha+bet : -5.3935
Fermi energy: -0.1846315520
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5338 1.00000
2 -21.5250 1.00000
3 -21.0963 1.00000
4 -20.4659 1.00000
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332 -0.1341 -0.02622
333 -0.1310 -0.03114
334 -0.1287 -0.03348
335 -0.1078 -0.02596
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352 0.1248 -0.00000
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355 0.3818 -0.00000
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385 2.5443 0.00000
386 2.5509 0.00000
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388 2.8854 0.00000
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390 2.8983 0.00000
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392 3.4932 0.00000
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394 3.5238 0.00000
395 3.5432 0.00000
396 3.6161 0.00000
397 3.8450 0.00000
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400 4.4821 0.00000
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402 4.5406 0.00000
403 4.5870 0.00000
404 4.7839 0.00000
405 4.8353 0.00000
406 5.2228 0.00000
407 5.3171 0.00000
408 5.3426 0.00000
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410 5.3952 0.00000
411 5.4188 0.00000
412 5.4484 0.00000
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415 5.7969 0.00000
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420 5.9515 0.00000
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423 6.3538 0.00000
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soft charge-density along one line, spin component 1
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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) -37.82786
E6 (eV) : -20.0118
E8 (eV) : -17.8161
% 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 392299.93882392133.82161************ -231.09057 -154.26476 126.34344
Hartree402625.41703402450.21337************ -196.11932 -132.35801 94.98877
E(xc) -2991.51307 -2991.32290 -3009.66856 -0.12378 -0.16369 0.09086
Local ************************813705.93066 425.87343 290.30610 -216.74361
n-local 304.88243 301.82483 244.77134 0.61736 1.79688 2.10683
augment 3338.04214 3338.66629 3448.35154 -0.28645 -1.02449 -0.72325
Kinetic 9879.90221 9861.81692 10141.68985 0.75757 -3.50636 -5.53445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80027 -39.74635 -26.91411 0.02692 0.01908 -0.01217
-------------------------------------------------------------------------------------
Total -67.63141 -67.82883 -2.83922 -0.34484 0.80474 0.51644
in kB -35.03693 -35.13920 -1.47088 -0.17865 0.41690 0.26755
external pressure = -23.88 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
-----------------------------------------------------------------------------------------------
-.625E-01 -.655E+00 0.288E+04 0.473E-01 0.641E+00 -.288E+04 0.137E-01 0.153E-01 -.106E+01 0.336E-03 -.153E-03 -.320E-03
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-.364E+01 -.209E+01 -.765E+03 0.358E+01 0.209E+01 0.765E+03 0.554E-01 -.251E-01 0.476E+00 -.901E-03 -.661E-04 0.427E-03
0.534E+01 -.234E+02 -.778E+03 -.531E+01 0.230E+02 0.779E+03 -.400E-01 0.404E+00 -.157E+00 -.821E-03 0.230E-03 0.379E-03
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0.277E+02 0.623E+02 -.243E+04 -.274E+02 -.628E+02 0.243E+04 -.345E+00 0.382E+00 0.118E+01 -.553E-04 -.179E-03 0.195E-03
0.370E+02 0.621E+02 -.260E+04 -.370E+02 -.622E+02 0.260E+04 -.523E-01 0.476E-01 0.105E+01 0.451E-03 0.205E-03 0.270E-03
0.773E+02 0.506E+02 -.253E+04 -.777E+02 -.513E+02 0.253E+04 0.309E+00 0.663E+00 0.134E+01 0.311E-03 0.240E-03 0.308E-03
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0.374E+02 -.785E+02 -.241E+04 -.371E+02 0.788E+02 0.241E+04 -.338E+00 -.300E+00 0.195E+01 -.232E-03 0.106E-03 0.182E-03
0.197E+02 -.246E+02 -.260E+04 -.198E+02 0.249E+02 0.260E+04 0.104E+00 -.347E+00 0.101E+01 -.689E-04 0.811E-04 -.118E-03
0.526E+02 -.173E+02 -.258E+04 -.532E+02 0.174E+02 0.258E+04 0.611E+00 -.849E-01 0.137E+01 0.477E-03 0.334E-03 0.221E-03
0.865E+01 0.882E+01 -.263E+04 -.869E+01 -.876E+01 0.263E+04 0.300E-01 -.748E-01 0.100E+01 0.605E-03 0.280E-03 0.170E-03
0.814E+01 0.108E+02 -.263E+04 -.813E+01 -.109E+02 0.263E+04 -.379E-01 -.859E-04 0.985E+00 -.114E-03 0.381E-04 0.518E-03
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-.395E+02 0.242E+02 -.261E+04 0.395E+02 -.242E+02 0.261E+04 0.764E-02 -.319E-01 0.947E+00 -.437E-03 -.338E-03 0.124E-03
-.904E+02 0.240E+02 -.250E+04 0.904E+02 -.241E+02 0.250E+04 0.112E+00 0.146E+00 0.163E+00 -.333E-03 -.510E-03 0.376E-03
-.206E+02 -.395E+02 -.262E+04 0.205E+02 0.394E+02 0.261E+04 0.441E-01 0.455E-01 0.103E+01 0.584E-04 0.180E-03 0.677E-03
-.439E+02 -.875E+02 -.247E+04 0.443E+02 0.872E+02 0.247E+04 -.421E+00 0.275E+00 -.101E+00 -.463E-03 -.199E-03 0.627E-03
-.780E+01 -.684E+02 -.260E+04 0.800E+01 0.686E+02 0.260E+04 -.196E+00 -.252E+00 0.972E+00 -.591E-03 -.833E-05 0.377E-03
-.559E+02 -.355E+02 -.259E+04 0.559E+02 0.355E+02 0.259E+04 0.209E-01 0.251E-01 0.100E+01 0.243E-03 0.435E-04 0.637E-03
-.198E+02 0.312E+02 -.225E+03 0.198E+02 -.319E+02 0.217E+03 -.872E-01 0.632E+00 0.775E+01 -.134E-04 -.954E-05 -.127E-04
-.162E+02 -.163E+02 -.235E+03 0.163E+02 0.161E+02 0.230E+03 0.894E-02 0.502E+00 0.598E+01 -.190E-04 -.170E-04 0.129E-04
-.921E-01 0.393E+02 -.318E+03 0.342E+01 -.442E+02 0.321E+03 -.340E+01 0.522E+01 -.226E+01 0.781E-05 0.380E-05 -.234E-04
-.118E+02 -.880E+02 -.347E+03 0.145E+02 0.947E+02 0.351E+03 -.276E+01 -.683E+01 -.358E+01 0.843E-06 -.101E-04 -.404E-04
-.142E+03 -.269E+03 -.176E+04 0.155E+03 0.303E+03 0.178E+04 -.135E+02 -.346E+02 -.159E+02 -.930E-04 -.103E-03 -.272E-04
0.167E+03 -.619E+02 -.188E+04 -.202E+03 0.529E+02 0.186E+04 0.351E+02 0.922E+01 0.156E+02 0.633E-04 0.366E-04 -.204E-03
-.200E+03 0.232E+03 -.176E+04 0.224E+03 -.257E+03 0.178E+04 -.229E+02 0.257E+02 -.233E+02 -.800E-04 0.177E-04 -.104E-03
0.261E+03 0.138E+03 -.174E+04 -.300E+03 -.153E+03 0.173E+04 0.398E+02 0.154E+02 0.113E+02 0.756E-04 0.293E-04 -.101E-03
-.574E+02 -.841E+01 -.191E+04 0.542E+02 0.902E+01 0.193E+04 0.280E+01 -.105E+01 -.179E+02 -.370E-04 -.186E-04 -.853E-04
-----------------------------------------------------------------------------------------------
-.350E+02 -.143E+02 0.240E+02 -.114E-12 -.711E-13 -.257E-10 0.350E+02 0.143E+02 -.240E+02 -.781E-04 -.749E-04 0.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96051 6.34626 0.04933 -0.001158 0.001345 -0.003883
9.57605 8.74872 0.04845 -0.000907 0.002136 -0.005958
8.19071 6.34721 0.05818 -0.001890 0.006278 0.016395
6.80398 8.74782 0.05856 -0.000594 -0.000807 0.018535
12.34550 3.94570 0.04871 -0.002078 0.001879 -0.016064
10.96147 1.54776 0.04891 0.001642 -0.000905 0.001593
9.57701 3.94639 0.05147 -0.000845 0.004031 0.003489
2.64531 1.54716 0.04425 0.001328 0.002323 -0.016938
15.11968 8.74813 0.05924 0.004206 0.000845 0.019398
13.73169 6.34768 0.05397 0.003153 0.006673 -0.003398
12.34584 8.74776 0.05390 0.001364 0.003089 0.000227
5.41873 6.34704 0.05574 0.003058 0.006028 0.026393
8.19066 1.54683 0.05088 0.000201 0.002028 0.001470
6.80519 3.94667 0.05917 0.004284 0.004664 0.008340
5.41755 1.54572 0.05432 0.002295 0.001534 -0.003212
4.03184 3.94517 0.05416 0.003295 0.003870 -0.012072
12.34650 7.14478 2.34730 -0.002678 -0.000911 -0.019331
10.95935 4.74304 2.34871 -0.009675 -0.004271 -0.013238
9.57295 7.14835 2.34758 0.002447 0.000724 -0.006331
13.73447 4.74500 2.34263 -0.008631 -0.000894 -0.029720
10.96008 9.54458 2.35058 -0.001619 -0.005029 -0.012251
4.03328 2.34396 2.34677 -0.009246 -0.008624 -0.031591
8.19033 9.54546 2.34329 0.002358 -0.003479 -0.009131
12.34633 2.34103 2.34386 -0.017636 -0.016236 -0.029024
8.18386 4.74850 2.35804 0.008203 -0.002493 -0.002537
6.79804 7.14119 2.36584 0.001448 0.002922 0.024995
5.41744 4.74617 2.35797 -0.001514 -0.001668 -0.017585
15.12275 7.14202 2.35932 -0.003155 -0.000188 0.008660
9.57504 2.34319 2.34840 0.004146 -0.011709 -0.012200
13.73116 9.54307 2.34936 -0.001945 -0.000204 -0.004179
6.80119 2.34424 2.35087 0.012184 -0.009128 -0.017616
16.50494 9.53418 2.35924 0.001302 -0.002981 0.002484
5.42149 3.13624 4.60815 -0.004818 -0.020618 -0.042422
4.02679 5.53563 4.60816 -0.008753 -0.021303 -0.027174
2.63513 3.13542 4.59217 -0.026795 -0.016271 -0.053387
12.33973 5.53277 4.59667 -0.014115 -0.008554 -0.032500
6.80678 0.74093 4.60610 0.003300 -0.004537 -0.020049
10.95809 7.93509 4.60460 0.001300 -0.000825 -0.023208
4.02802 0.73807 4.60275 -0.005270 -0.004094 -0.023730
13.73014 7.94280 4.60571 -0.007663 -0.003444 -0.016754
9.57099 5.53365 4.61024 -0.001384 -0.003885 -0.017496
8.19387 3.14136 4.60854 0.010656 -0.009633 -0.020200
6.79595 5.54098 4.63595 -0.009690 -0.029478 -0.023813
10.95528 3.13718 4.61229 -0.014025 -0.012643 -0.017072
8.18895 7.93906 4.60961 -0.003538 0.004386 -0.015149
1.25362 0.73577 4.60149 -0.006253 -0.023744 -0.009520
5.41670 7.91717 4.65160 -0.007587 0.005104 -0.009362
9.57694 0.73875 4.60239 0.003558 -0.012164 -0.007450
6.81276 3.90263 6.90596 -0.007690 -0.037376 0.019046
5.41571 1.52044 6.90252 -0.010712 -0.028144 0.017137
4.00831 3.89197 6.86553 -0.022937 -0.021720 -0.011282
8.18596 1.52798 6.91378 0.009669 -0.018161 0.012798
5.39869 6.30182 6.93896 0.019081 0.006749 0.037621
15.10498 8.74622 6.90005 -0.012831 -0.009656 0.041284
13.69834 6.33248 6.87459 -0.019687 -0.013221 0.000061
12.33789 8.73491 6.90060 -0.006238 -0.010839 0.020560
2.63981 1.52348 6.90066 -0.022001 -0.025368 0.010209
12.33542 3.92559 6.90375 -0.017318 -0.007397 0.015604
10.95669 1.53064 6.90551 -0.005680 -0.006678 0.035249
9.57243 3.92549 6.93520 0.009083 0.001077 0.007041
9.57027 8.72705 6.90073 -0.006464 -0.006106 0.023613
8.19875 6.32601 6.91523 0.011920 -0.020245 0.070084
6.80918 8.73775 6.90627 -0.004188 -0.003707 0.043952
10.95263 6.32733 6.90454 -0.013493 -0.000786 0.025311
8.78946 3.21756 9.24375 -0.123407 -0.034571 -0.737390
8.33467 5.62069 9.04108 0.023812 0.226351 0.584942
5.61528 5.12599 9.43303 -0.069006 0.295117 0.045960
5.40877 6.71342 9.51029 -0.051875 -0.150374 0.064777
8.35859 5.73647 10.07511 -0.044325 -0.127813 -0.472184
5.05878 5.90786 9.07421 0.268241 0.228557 0.281400
8.80395 3.26266 10.22702 0.337975 0.036802 0.941665
6.48580 4.08196 10.30568 0.305802 0.347463 0.162891
7.84790 4.40825 10.83825 -0.449998 -0.439095 -0.746781
-----------------------------------------------------------------------------------
total drift: 0.000129 -0.000372 -0.000048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7017100116 eV
energy without entropy= -455.7015729614 energy(sigma->0) = -455.70166433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
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 7.791
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 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
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 7.835
32 0.364 0.271 7.201 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.200 7.841
35 0.366 0.274 7.198 7.839
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.200 7.837
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.201 7.838
45 0.365 0.272 7.202 7.839
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.198 7.837
49 0.373 0.216 7.216 7.805
50 0.376 0.216 7.202 7.794
51 0.376 0.215 7.215 7.806
52 0.377 0.218 7.202 7.797
53 0.358 0.246 7.164 7.768
54 0.375 0.213 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 0.216 7.201 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.793
60 0.378 0.220 7.209 7.807
61 0.376 0.216 7.201 7.793
62 0.381 0.222 7.216 7.819
63 0.374 0.213 7.209 7.796
64 0.376 0.217 7.201 7.794
65 1.147 0.650 0.345 2.142
66 1.088 0.602 0.299 1.989
67 1.100 0.696 0.323 2.119
68 1.166 0.615 0.346 2.127
69 0.151 0.631 0.000 0.782
70 0.147 0.639 0.000 0.786
71 0.150 0.637 0.000 0.787
72 0.152 0.628 0.000 0.781
73 0.518 0.670 0.098 1.286
--------------------------------------------------
tot 29.31 21.40 462.25 512.96
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): 5954.676
User time (sec): 4996.749
System time (sec): 957.927
Elapsed time (sec): 5956.844
Maximum memory used (kb): 214544.
Average memory used (kb): N/A
Minor page faults: 107520
Major page faults: 7
Voluntary context switches: 3151