iterations/neb3_max1_image04_iter23_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 2024.10.15 09:47:27
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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81
19 2.82
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.81 21 2.81
19 2.82
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.81 26 2.81
19 2.82
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.82 23 2.82
26 2.82
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.81 24 2.82
20 2.83
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81
24 2.83
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.82 18 2.82
29 2.82
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.81 24 2.81
22 2.83
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.83
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.81 28 2.81
20 2.83
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.82 30 2.82
17 2.82
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.81 28 2.81
27 2.83
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.81 29 2.82
31 2.83
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.81 31 2.81
27 2.83
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.81 21 2.81
22 2.83
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.82 22 2.82
20 2.82
17 0.750 0.750 0.079- 38 2.75 40 2.75 36 2.76 18 2.77 19 2.77 28 2.77 21 2.78 30 2.78
20 2.78 10 2.81 1 2.81 11 2.82
18 0.750 0.500 0.079- 41 2.75 36 2.75 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.78
20 2.78 5 2.81 1 2.81 7 2.82
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.75 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77
23 2.77 1 2.82 3 2.82 2 2.82
20 0.001 0.499 0.079- 36 2.74 34 2.75 22 2.76 35 2.76 27 2.76 24 2.76 28 2.76 18 2.78
17 2.78 16 2.82 5 2.83 10 2.83
21 0.500 1.000 0.079- 39 2.75 37 2.75 38 2.76 23 2.77 19 2.77 31 2.77 17 2.78 30 2.78
22 2.78 2 2.81 15 2.81 11 2.82
22 0.249 0.251 0.079- 33 2.75 39 2.75 35 2.75 20 2.76 24 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.82 8 2.83 15 2.83
23 0.250 0.000 0.079- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.81 8 2.81 4 2.82
24 0.001 0.251 0.079- 44 2.74 46 2.75 22 2.76 20 2.76 35 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.81 5 2.82 6 2.83
25 0.500 0.500 0.079- 43 2.75 41 2.75 42 2.75 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78
27 2.78 3 2.81 14 2.81 7 2.82
26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 25 2.77 19 2.77 23 2.77 28 2.77 32 2.78
27 2.78 3 2.81 12 2.81 4 2.82
27 0.250 0.500 0.079- 43 2.75 34 2.75 33 2.75 20 2.76 22 2.76 28 2.76 31 2.76 26 2.78
25 2.78 16 2.82 14 2.83 12 2.83
28 0.001 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.81 10 2.81 9 2.83
29 0.751 0.250 0.079- 42 2.74 44 2.75 48 2.76 32 2.76 30 2.77 18 2.78 25 2.78 24 2.78
31 2.78 6 2.81 13 2.82 7 2.82
30 0.750 0.000 0.079- 37 2.75 40 2.75 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.81 13 2.81 11 2.82
31 0.499 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.76 22 2.77 21 2.77 25 2.78 30 2.78
29 2.78 15 2.81 14 2.81 13 2.83
32 1.000 0.000 0.079- 46 2.75 47 2.75 48 2.76 29 2.76 30 2.77 23 2.77 26 2.78 24 2.78
28 2.78 6 2.81 9 2.81 4 2.82
33 0.333 0.333 0.156- 22 2.75 35 2.75 27 2.75 34 2.76 31 2.76 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.81
34 0.084 0.582 0.156- 20 2.75 27 2.75 35 2.75 33 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.82
35 0.085 0.334 0.157- 33 2.75 22 2.75 34 2.75 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78
46 2.78 58 2.78 57 2.79 51 2.80
36 0.834 0.583 0.156- 20 2.74 18 2.75 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.75 21 2.75 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 56 2.79 61 2.79 64 2.80
39 0.334 0.083 0.156- 21 2.75 22 2.75 23 2.75 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.75 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
34 2.78 55 2.79 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.75 25 2.75 19 2.75 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.80
42 0.584 0.332 0.155- 29 2.74 31 2.75 25 2.75 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.74 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 26 2.75 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.79 62 2.81
46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.59 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.78 53 2.79
51 2.80 50 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 39 2.79 57 2.79 49 2.80
33 2.80
51 0.168 0.415 0.236- 68 2.66 67 2.72 57 2.79 50 2.79 58 2.79 49 2.80 55 2.80 53 2.80
35 2.80 33 2.81 34 2.82
52 0.668 0.165 0.235- 49 2.76 59 2.77 54 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.77 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79
51 2.80
54 0.918 0.916 0.235- 53 2.77 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.79
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.79 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 39 2.79 50 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80
57 2.80
59 0.918 0.165 0.235- 52 2.77 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.79
39 2.80
62 0.418 0.666 0.235- 61 2.76 49 2.76 53 2.76 64 2.76 63 2.77 60 2.77 41 2.80 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.80
65 0.477 0.350 0.331- 69 1.01 66 1.64 67 2.22
66 0.397 0.515 0.316- 69 1.03 65 1.64 67 2.25 49 2.59
67 0.250 0.431 0.323- 70 1.01 69 1.53 68 1.58 65 2.22 66 2.25 51 2.72
68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.66
69 0.383 0.438 0.331- 65 1.01 66 1.03 67 1.53
70 0.167 0.420 0.314- 68 0.97 67 1.01
71 0.527 0.472 0.405-
72 0.285 0.599 0.429-
73 0.404 0.464 0.422-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666619690 0.666831760 0.999028460
0.416762560 0.916680820 0.999020690
0.416768170 0.666823460 0.999044410
0.166703500 0.916780710 0.998894780
0.916639000 0.416665740 0.999041840
0.916516050 0.166613790 0.998872820
0.666734040 0.416707200 0.998899320
0.166626750 0.166709770 0.999032780
0.916555410 0.917070590 0.998916770
0.916574810 0.666981110 0.999048010
0.666727400 0.916798380 0.998905120
0.166667790 0.666937110 0.999067520
0.667035410 0.166620100 0.998884370
0.416908880 0.416711900 0.999060850
0.416931030 0.166638900 0.999046120
0.166709790 0.416766380 0.998936360
0.750210480 0.749671970 0.078685890
0.750225420 0.500168930 0.078649700
0.500183320 0.749926480 0.078919510
0.001010710 0.499399660 0.079242320
0.499899090 0.999969770 0.078658240
0.249470680 0.250744300 0.079144300
0.250320030 0.000075000 0.078603490
0.000887410 0.250677570 0.078949350
0.500062870 0.500258830 0.078617620
0.250297930 0.749990310 0.078646490
0.249642300 0.499554210 0.079058000
0.000649690 0.748871730 0.078806780
0.750571130 0.249629360 0.078645720
0.750219640 0.000205250 0.078654590
0.499081950 0.250409000 0.078769520
0.999965700 0.000255390 0.078596360
0.332745840 0.333182760 0.156211310
0.084309380 0.582053650 0.156450770
0.084522270 0.333508240 0.156666700
0.833765690 0.582895480 0.155869590
0.584133540 0.083054780 0.155656390
0.584118920 0.832927960 0.155762690
0.333980740 0.082561480 0.155785860
0.834149520 0.832923670 0.155634010
0.584044780 0.582460770 0.155880010
0.584491270 0.332227880 0.155481220
0.333899660 0.583120880 0.155702000
0.834249950 0.332581170 0.155651250
0.333620170 0.832894680 0.155817720
0.083528270 0.083124150 0.155612020
0.083356700 0.833185340 0.155573380
0.833936730 0.082849900 0.155985760
0.419910190 0.415324480 0.233536740
0.419614250 0.163247990 0.234445760
0.168212300 0.414578250 0.236244190
0.668267100 0.165144660 0.235112200
0.167907950 0.667130280 0.234458610
0.917667710 0.915691230 0.234841680
0.916129260 0.666863920 0.234645160
0.668007050 0.915243660 0.234731420
0.168055180 0.163374780 0.234504870
0.915904930 0.415638850 0.234617730
0.917612910 0.165291100 0.234838320
0.668005440 0.415411430 0.234912490
0.418097700 0.914716300 0.234773720
0.418021280 0.665533420 0.235299810
0.167830320 0.915273380 0.234710500
0.667323800 0.665601170 0.234861750
0.476998220 0.350106900 0.330971150
0.396719040 0.514551100 0.315720430
0.250087520 0.431050050 0.322992020
0.085743090 0.509514740 0.321100820
0.382927850 0.437646130 0.330592280
0.167457330 0.420446430 0.313986460
0.527147210 0.472295450 0.404561930
0.285263630 0.598858530 0.429001230
0.404220850 0.464086940 0.422231380
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)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
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 = 0.985183 1.861727 13.205630 0.970586
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 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)
0.66661969 0.66683176 0.99902846
0.41676256 0.91668082 0.99902069
0.41676817 0.66682346 0.99904441
0.16670350 0.91678071 0.99889478
0.91663900 0.41666574 0.99904184
0.91651605 0.16661379 0.99887282
0.66673404 0.41670720 0.99889932
0.16662675 0.16670977 0.99903278
0.91655541 0.91707059 0.99891677
0.91657481 0.66698111 0.99904801
0.66672740 0.91679838 0.99890512
0.16666779 0.66693711 0.99906752
0.66703541 0.16662010 0.99888437
0.41690888 0.41671190 0.99906085
0.41693103 0.16663890 0.99904612
0.16670979 0.41676638 0.99893636
0.75021048 0.74967197 0.07868589
0.75022542 0.50016893 0.07864970
0.50018332 0.74992648 0.07891951
0.00101071 0.49939966 0.07924232
0.49989909 0.99996977 0.07865824
0.24947068 0.25074430 0.07914430
0.25032003 0.00007500 0.07860349
0.00088741 0.25067757 0.07894935
0.50006287 0.50025883 0.07861762
0.25029793 0.74999031 0.07864649
0.24964230 0.49955421 0.07905800
0.00064969 0.74887173 0.07880678
0.75057113 0.24962936 0.07864572
0.75021964 0.00020525 0.07865459
0.49908195 0.25040900 0.07876952
0.99996570 0.00025539 0.07859636
0.33274584 0.33318276 0.15621131
0.08430938 0.58205365 0.15645077
0.08452227 0.33350824 0.15666670
0.83376569 0.58289548 0.15586959
0.58413354 0.08305478 0.15565639
0.58411892 0.83292796 0.15576269
0.33398074 0.08256148 0.15578586
0.83414952 0.83292367 0.15563401
0.58404478 0.58246077 0.15588001
0.58449127 0.33222788 0.15548122
0.33389966 0.58312088 0.15570200
0.83424995 0.33258117 0.15565125
0.33362017 0.83289468 0.15581772
0.08352827 0.08312415 0.15561202
0.08335670 0.83318534 0.15557338
0.83393673 0.08284990 0.15598576
0.41991019 0.41532448 0.23353674
0.41961425 0.16324799 0.23444576
0.16821230 0.41457825 0.23624419
0.66826710 0.16514466 0.23511220
0.16790795 0.66713028 0.23445861
0.91766771 0.91569123 0.23484168
0.91612926 0.66686392 0.23464516
0.66800705 0.91524366 0.23473142
0.16805518 0.16337478 0.23450487
0.91590493 0.41563885 0.23461773
0.91761291 0.16529110 0.23483832
0.66800544 0.41541143 0.23491249
0.41809770 0.91471630 0.23477372
0.41802128 0.66553342 0.23529981
0.16783032 0.91527338 0.23471050
0.66732380 0.66560117 0.23486175
0.47699822 0.35010690 0.33097115
0.39671904 0.51455110 0.31572043
0.25008752 0.43105005 0.32299202
0.08574309 0.50951474 0.32110082
0.38292785 0.43764613 0.33059228
0.16745733 0.42044643 0.31398646
0.52714721 0.47229545 0.40456193
0.28526363 0.59885853 0.42900123
0.40422085 0.46408694 0.42223138
position of ions in cartesian coordinates (Angst):
11.08729435 6.40260984 29.02418443
9.70217910 8.80154485 29.02395869
8.31716952 6.40253015 29.02464782
6.93035305 8.80250394 29.02030071
12.47245061 4.00063154 29.02457315
11.08493700 1.59974848 29.01966271
9.70200915 4.00102962 29.02043260
2.77152139 1.60067003 29.02430994
15.24549312 8.80528724 29.02093957
13.85934968 6.40404383 29.02475241
12.47416597 8.80267360 29.02060111
5.54496164 6.40362137 29.02531922
8.31900507 1.59980906 29.01999827
6.93224864 4.00107474 29.02512544
5.54622704 1.59998957 29.02469750
4.15861835 4.00159783 29.02150870
12.47327764 7.19800319 2.28601474
11.09033565 4.80239051 2.28496333
9.70266238 7.20044687 2.29280196
2.77960268 4.79500433 2.30218037
11.08561363 9.60124679 2.28521144
4.15584497 2.40753068 2.29933265
2.77568890 0.00072012 2.28362082
1.39945720 2.40688997 2.29366889
8.31730683 4.80325369 2.28403133
6.93256189 7.20105974 2.28487007
5.53701299 4.79648825 2.29682543
4.15853603 7.19031965 2.28952688
9.70531493 2.39682555 2.28484770
8.31874791 0.00197072 2.28510540
6.92140144 2.40431129 2.28844439
11.08793545 0.00245214 2.28341368
5.53610182 3.19906661 4.53831503
4.16131496 5.58860968 4.54527192
2.78587620 3.20219172 4.55154520
12.47512876 5.59669254 4.52838724
6.93664016 0.79745355 4.52219326
11.09336254 7.99738866 4.52528153
4.16048650 0.79271711 4.52595468
13.86540302 7.99734747 4.52154307
9.70408822 5.59251866 4.52868996
8.32188489 3.18989830 4.51710415
6.93441357 5.59885673 4.52351834
11.09289285 3.19329042 4.52204393
8.31592346 7.99706912 4.52688029
1.38686414 0.79811961 4.52090421
5.54288866 7.99985990 4.51978162
9.70504740 0.79548638 4.53176226
6.95783277 3.98775338 6.78480512
5.55717829 1.56743162 6.81121434
4.16314674 3.98058842 6.86346307
8.32448167 1.58564257 6.83057603
5.55978199 6.40547609 6.81158767
15.25017866 8.79204326 6.82271677
13.85376027 6.40291863 6.81700740
12.47973481 8.78774590 6.81951346
2.76887090 1.56864900 6.81293163
12.45861954 3.99077181 6.81621049
11.08976551 1.58704862 6.82261916
9.70892199 3.98858823 6.82477398
9.70609145 8.78268244 6.82074237
8.32391136 6.39014378 6.83602656
6.93449018 8.78803126 6.81890568
11.08827903 6.39079429 6.82329986
7.22923165 3.36156437 9.61550955
7.25077261 4.94048145 9.17243938
5.16219972 4.13874302 9.38369659
3.77509454 4.89212465 9.32875268
6.67155221 4.20207553 9.60450246
4.18730643 4.03693197 9.12206337
8.46257460 4.53476226 11.75349906
6.48243165 5.74996236 12.46351963
7.05419888 4.45594794 12.26683917
--------------------------------------------------------------------------------------------------------
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 4766 (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 : 9008
total energy-change (2. order) : 0.4210991E+04 (-0.2537678E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14398.941993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211638
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399624.15421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20483710
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00370478
eigenvalues EBANDS = 2460.07845289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4210.99133385 eV
energy without entropy = 4210.98762907 energy(sigma->0) = 4210.99009892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4317404E+04 (-0.3917886E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14398.941993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211638
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399624.15421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20483710
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00101689
eigenvalues EBANDS = -1857.32033248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.41217319 eV
energy without entropy = -106.41115630 energy(sigma->0) = -106.41183423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3211349E+03 (-0.3001208E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14398.941993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211638
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399624.15421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20483710
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01374787
eigenvalues EBANDS = -2178.47004324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.54711919 eV
energy without entropy = -427.56086706 energy(sigma->0) = -427.55170181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8465580E+01 (-0.8371319E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14398.941993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211638
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399624.15421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20483710
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522432
eigenvalues EBANDS = -2186.93710014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.01269964 eV
energy without entropy = -436.02792396 energy(sigma->0) = -436.01777441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2785917E+00 (-0.2778778E+00)
number of electron 674.0000013 magnetization 69.8780004
augmentation part 188.3582938 magnetization 53.6201410
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14398.941993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99228E+01 rms(broyden)= 0.99225E+01
rms(prec ) = 0.99983E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211638
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399624.15421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20483710
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01523772
eigenvalues EBANDS = -2187.21570520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.29129129 eV
energy without entropy = -436.30652902 energy(sigma->0) = -436.29637053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5073115E+02 (-0.1107105E+02)
number of electron 674.0000014 magnetization 67.1128486
augmentation part 199.3356840 magnetization 48.4051121
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.597903 electrons x Angstroem
Tr[quadrupol] -14384.297279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010459 eV
added-field ion interaction 9.042765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71387E+01 rms(broyden)= 0.71378E+01
rms(prec ) = 0.74600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.68448934
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -398765.12190238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34264428
PAW double counting = 52036.26767852 -50328.20037395
entropy T*S EENTRO = 0.00241940
eigenvalues EBANDS = -2919.88961412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56014250 eV
energy without entropy = -385.56256190 energy(sigma->0) = -385.56094896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1995126E+03 (-0.2132146E+02)
number of electron 674.0000013 magnetization 64.9361807
augmentation part 188.8589343 magnetization 47.5841057
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.277463 electrons x Angstroem
Tr[quadrupol] -14412.409198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.535280 eV
added-field ion interaction -90.217670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10829E+02 rms(broyden)= 0.10829E+02
rms(prec ) = 0.13616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7458
1.2140 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.89923221
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399765.68468942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.36185781
PAW double counting = 56294.08770921 -54621.82689889
entropy T*S EENTRO = -0.00692702
eigenvalues EBANDS = -1969.25750548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -585.07270518 eV
energy without entropy = -585.06577815 energy(sigma->0) = -585.07039617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) : 0.3590104E+02 (-0.1290902E+02)
number of electron 674.0000014 magnetization 62.3138259
augmentation part 195.3354692 magnetization 50.1772829
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 4.046702 electrons x Angstroem
Tr[quadrupol] -14410.233826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.479083 eV
added-field ion interaction 145.720026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95987E+01 rms(broyden)= 0.95983E+01
rms(prec ) = 0.12048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.6341 0.4324 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1498.89312542
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399279.74654974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12365716
PAW double counting = 58964.87472433 -57323.41587695
entropy T*S EENTRO = -0.00283645
eigenvalues EBANDS = -2627.25242757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -549.17166738 eV
energy without entropy = -549.16883094 energy(sigma->0) = -549.17072190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.1671166E+03 (-0.5656643E+01)
number of electron 674.0000014 magnetization 59.8538899
augmentation part 203.2899325 magnetization 45.3214815
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.176819 electrons x Angstroem
Tr[quadrupol] -14385.131004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000915 eV
added-field ion interaction 5.312063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35875E+01 rms(broyden)= 0.35871E+01
rms(prec ) = 0.45049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
2.0309 0.6333 0.3882 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96333099
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -398679.34585497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92789139
PAW double counting = 61549.45428536 -59938.08646136
entropy T*S EENTRO = -0.00985798
eigenvalues EBANDS = -2894.31292292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05507308 eV
energy without entropy = -382.04521510 energy(sigma->0) = -382.05178709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9988
total energy-change (2. order) :-0.9958671E+01 (-0.2630837E+01)
number of electron 674.0000014 magnetization 58.8538624
augmentation part 201.0392817 magnetization 42.2638814
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.015545 electrons x Angstroem
Tr[quadrupol] -14400.684366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030172 eV
added-field ion interaction 45.659400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40234E+01 rms(broyden)= 0.40232E+01
rms(prec ) = 0.50173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.0629 0.6367 0.4864 0.3053 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.28141060
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399097.38244764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34388836
PAW double counting = 62152.67227853 -60537.14100009
entropy T*S EENTRO = -0.00597762
eigenvalues EBANDS = -2531.13641306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.01374451 eV
energy without entropy = -392.00776689 energy(sigma->0) = -392.01175197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) : 0.1568527E+02 (-0.9595862E+00)
number of electron 674.0000014 magnetization 57.3872862
augmentation part 201.0882371 magnetization 40.9967710
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.086745 electrons x Angstroem
Tr[quadrupol] -14396.149866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -2.088393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16476E+01 rms(broyden)= 0.16474E+01
rms(prec ) = 0.18130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
1.8456 0.8274 0.8274 0.1345 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56356947
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399074.52534048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46179604
PAW double counting = 62197.03632055 -60580.37558175
entropy T*S EENTRO = 0.00391304
eigenvalues EBANDS = -2491.84767252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.32847923 eV
energy without entropy = -376.33239227 energy(sigma->0) = -376.32978358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1022375E+01 (-0.2934152E+00)
number of electron 674.0000014 magnetization 55.7879038
augmentation part 200.6449730 magnetization 39.5112977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.041036 electrons x Angstroem
Tr[quadrupol] -14398.431134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.967457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11016E+01 rms(broyden)= 0.11015E+01
rms(prec ) = 0.11223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
1.8737 0.9466 0.9466 0.5339 0.2879 0.2879 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68467617
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399144.85008372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90935159
PAW double counting = 61724.63925871 -60101.08157675
entropy T*S EENTRO = -0.00415124
eigenvalues EBANDS = -2429.00284497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35085380 eV
energy without entropy = -377.34670256 energy(sigma->0) = -377.34947005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.2326720E+01 (-0.8252855E-01)
number of electron 674.0000014 magnetization 54.3940350
augmentation part 200.7360016 magnetization 38.2875388
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.176948 electrons x Angstroem
Tr[quadrupol] -14398.545216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction 8.483616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10814E+01 rms(broyden)= 0.10814E+01
rms(prec ) = 0.11663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
1.9490 0.9917 0.9917 0.5827 0.1345 0.3016 0.3016 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13488194
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399141.13613260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.92627474
PAW double counting = 61911.59068863 -60290.13548553
entropy T*S EENTRO = -0.00713682
eigenvalues EBANDS = -2441.40518006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.67757330 eV
energy without entropy = -379.67043648 energy(sigma->0) = -379.67519436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.1213043E+01 (-0.4874317E-01)
number of electron 674.0000014 magnetization 49.9032838
augmentation part 200.7511315 magnetization 33.9010242
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.262277 electrons x Angstroem
Tr[quadrupol] -14398.268498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002012 eV
added-field ion interaction 11.009581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94569E+00 rms(broyden)= 0.94567E+00
rms(prec ) = 0.10019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
2.1614 1.2837 1.2837 0.7802 0.5808 0.1345 0.2883 0.2883 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.65975137
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399139.62483111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.08352807
PAW double counting = 62018.96976241 -60398.61055498
entropy T*S EENTRO = 0.00016171
eigenvalues EBANDS = -2444.72295038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89061650 eV
energy without entropy = -380.89077821 energy(sigma->0) = -380.89067040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.7767872E+01 (-0.1595249E+00)
number of electron 674.0000014 magnetization 47.9699419
augmentation part 200.7994812 magnetization 32.7746843
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.231515 electrons x Angstroem
Tr[quadrupol] -14397.766632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001568 eV
added-field ion interaction 14.553563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12689E+01 rms(broyden)= 0.12688E+01
rms(prec ) = 0.15268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.0947 1.2086 1.2086 0.9723 0.5698 0.3892 0.1345 0.2829 0.2829 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.20417702
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399152.27521747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.45402254
PAW double counting = 62081.46199384 -60461.33791836
entropy T*S EENTRO = -0.01041909
eigenvalues EBANDS = -2438.50964385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65848895 eV
energy without entropy = -388.64806986 energy(sigma->0) = -388.65501592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.3959316E+00 (-0.5647440E-01)
number of electron 674.0000014 magnetization 46.6614938
augmentation part 200.5485817 magnetization 31.8106168
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.227620 electrons x Angstroem
Tr[quadrupol] -14398.742031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001516 eV
added-field ion interaction 8.875634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90102E+00 rms(broyden)= 0.90101E+00
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.9617 1.5322 0.9873 0.9873 0.4998 0.4998 0.1345 0.3246 0.3246 0.3021
0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.52630067
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399194.71261751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.68354595
PAW double counting = 62020.59910819 -60399.36582864
entropy T*S EENTRO = -0.00931521
eigenvalues EBANDS = -2392.13013042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05442057 eV
energy without entropy = -389.04510536 energy(sigma->0) = -389.05131550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1637152E+01 (-0.3470269E-01)
number of electron 674.0000014 magnetization 42.3283760
augmentation part 200.4074471 magnetization 27.8755648
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.225656 electrons x Angstroem
Tr[quadrupol] -14400.159705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction 12.838700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64392E+00 rms(broyden)= 0.64390E+00
rms(prec ) = 0.68603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
2.0451 2.0451 0.9231 0.9231 0.7443 0.7443 0.5372 0.1345 0.2890 0.2890
0.2610 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.48939230
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399223.39814720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36950537
PAW double counting = 61981.91499530 -60360.28412323
entropy T*S EENTRO = -0.01323482
eigenvalues EBANDS = -2368.12447661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69157246 eV
energy without entropy = -390.67833765 energy(sigma->0) = -390.68716086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12317
total energy-change (2. order) :-0.5321810E+01 (-0.1528494E+00)
number of electron 674.0000014 magnetization 37.4828823
augmentation part 200.2874674 magnetization 24.5793508
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.146804 electrons x Angstroem
Tr[quadrupol] -14401.765048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction 8.790418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64129E+00 rms(broyden)= 0.64127E+00
rms(prec ) = 0.66959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.4799 2.3121 0.9365 0.9365 0.8555 0.8555 0.5493 0.1345 0.3242 0.2881
0.2881 0.2355 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44197023
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399265.98528565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.73456778
PAW double counting = 61931.31697890 -60309.72558593
entropy T*S EENTRO = -0.02093841
eigenvalues EBANDS = -2323.12960604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.01338271 eV
energy without entropy = -395.99244430 energy(sigma->0) = -396.00640324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12537
total energy-change (2. order) :-0.5037423E+01 (-0.1759695E+00)
number of electron 674.0000014 magnetization 34.0445579
augmentation part 200.1841863 magnetization 22.7159797
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.031435 electrons x Angstroem
Tr[quadrupol] -14403.569171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.788487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55654E+00 rms(broyden)= 0.55652E+00
rms(prec ) = 0.57621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
3.3529 2.3779 1.1157 1.1157 0.8036 0.8036 0.5676 0.4571 0.1345 0.2887
0.2887 0.2718 0.2153 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44064037
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399313.74852232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.19904422
PAW double counting = 61838.65174928 -60216.70505782
entropy T*S EENTRO = -0.01919635
eigenvalues EBANDS = -2270.22397902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.05080522 eV
energy without entropy = -401.03160887 energy(sigma->0) = -401.04440644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.3583344E+01 (-0.1010020E+00)
number of electron 674.0000014 magnetization 29.1657420
augmentation part 200.0485474 magnetization 19.1233367
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.128698 electrons x Angstroem
Tr[quadrupol] -14404.809157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -6.938295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50857E+00 rms(broyden)= 0.50856E+00
rms(prec ) = 0.54083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
4.7287 2.3769 1.2252 1.2252 0.8074 0.8074 0.5892 0.4328 0.4328 0.1345
0.2898 0.2898 0.2547 0.2102 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71340280
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399346.34794581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.58870225
PAW double counting = 61737.13483063 -60114.51867776
entropy T*S EENTRO = -0.00986481
eigenvalues EBANDS = -2230.54911305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.63414933 eV
energy without entropy = -404.62428452 energy(sigma->0) = -404.63086106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12652
total energy-change (2. order) :-0.3855976E+01 (-0.1583259E+00)
number of electron 674.0000014 magnetization 24.4672637
augmentation part 199.8543804 magnetization 16.3990593
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.315791 electrons x Angstroem
Tr[quadrupol] -14407.023837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -16.082515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49919E+00 rms(broyden)= 0.49918E+00
rms(prec ) = 0.52021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
5.8002 2.4025 1.3032 1.3032 0.8548 0.8548 0.5472 0.5472 0.5606 0.1345
0.2936 0.2936 0.2803 0.2536 0.2095 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.56674983
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399392.06976828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71302023
PAW double counting = 61616.85762043 -59993.69072906
entropy T*S EENTRO = -0.02247492
eigenvalues EBANDS = -2177.19906029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49012565 eV
energy without entropy = -408.46765072 energy(sigma->0) = -408.48263401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.3001619E+01 (-0.1182142E+00)
number of electron 674.0000014 magnetization 24.3561274
augmentation part 199.3341303 magnetization 17.8862720
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.460269 electrons x Angstroem
Tr[quadrupol] -14408.933251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006198 eV
added-field ion interaction -22.067179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80159E+00 rms(broyden)= 0.80043E+00
rms(prec ) = 0.88129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
5.8042 2.3882 1.3019 1.3019 0.8566 0.8566 0.5489 0.5489 0.5603 0.1345
0.2933 0.2933 0.2829 0.2530 0.2096 0.1930 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.57880563
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399419.59621772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39133781
PAW double counting = 61524.42703796 -59901.22398289
entropy T*S EENTRO = -0.03019329
eigenvalues EBANDS = -2144.39304815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49174424 eV
energy without entropy = -411.46155095 energy(sigma->0) = -411.48167981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) : 0.3888952E+00 (-0.3906850E-02)
number of electron 674.0000014 magnetization 24.1239551
augmentation part 199.4275296 magnetization 17.7110235
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.443493 electrons x Angstroem
Tr[quadrupol] -14408.978708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005754 eV
added-field ion interaction -19.939681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74156E+00 rms(broyden)= 0.74154E+00
rms(prec ) = 0.80288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
5.7970 2.3876 1.3002 1.3002 0.8574 0.8574 0.5488 0.5488 0.5613 0.1345
0.2933 0.2933 0.2830 0.2530 0.2096 0.1930 0.0600 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.70674683
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399417.58594473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75222107
PAW double counting = 61519.11871028 -59895.92532086
entropy T*S EENTRO = -0.03106807
eigenvalues EBANDS = -2148.49270998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10284905 eV
energy without entropy = -411.07178098 energy(sigma->0) = -411.09249303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.1520853E+00 (-0.1515949E-02)
number of electron 674.0000014 magnetization 23.7000271
augmentation part 199.3595227 magnetization 17.3217358
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.460763 electrons x Angstroem
Tr[quadrupol] -14409.220931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006211 eV
added-field ion interaction -19.341371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78597E+00 rms(broyden)= 0.78594E+00
rms(prec ) = 0.85888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
5.8159 2.3851 1.3042 1.3042 0.8616 0.8616 0.5533 0.5533 0.5567 0.2470
0.2945 0.2945 0.1345 0.2730 0.2565 0.2092 0.1934 0.1249 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.30460070
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399419.94719695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67468433
PAW double counting = 61513.67294288 -59890.45796647
entropy T*S EENTRO = -0.02928384
eigenvalues EBANDS = -2146.82723137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25493431 eV
energy without entropy = -411.22565047 energy(sigma->0) = -411.24517303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.2140670E-02 (-0.3705363E-02)
number of electron 674.0000014 magnetization 23.7752891
augmentation part 199.0545597 magnetization 18.2708516
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.497763 electrons x Angstroem
Tr[quadrupol] -14409.388439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007249 eV
added-field ion interaction -20.894522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94912E+00 rms(broyden)= 0.94843E+00
rms(prec ) = 0.10921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
5.8167 2.3106 1.2902 1.2902 0.8787 0.8787 0.3802 0.3802 0.5750 0.5750
0.5580 0.1345 0.2930 0.2930 0.2909 0.2573 0.2124 0.2124 0.1913 0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.75041152
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399422.86001670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73385001
PAW double counting = 61514.27842190 -59891.08856852
entropy T*S EENTRO = -0.03118543
eigenvalues EBANDS = -2142.39450417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25707498 eV
energy without entropy = -411.22588955 energy(sigma->0) = -411.24667983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.4712180E+00 (-0.4972228E-03)
number of electron 674.0000014 magnetization 25.6821478
augmentation part 199.0508061 magnetization 20.1212380
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.496600 electrons x Angstroem
Tr[quadrupol] -14409.415928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007215 eV
added-field ion interaction -20.845714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95085E+00 rms(broyden)= 0.95082E+00
rms(prec ) = 0.10953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
5.8990 2.2150 1.1882 1.2175 1.2175 0.9086 0.9086 0.4393 0.6289 0.6289
0.5550 0.3229 0.3229 0.2863 0.2863 0.1345 0.2463 0.2123 0.1999 0.1903
0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.79925332
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399423.16877853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19998278
PAW double counting = 61516.82141213 -59893.64391135
entropy T*S EENTRO = -0.03138118
eigenvalues EBANDS = -2142.11695059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78585702 eV
energy without entropy = -410.75447584 energy(sigma->0) = -410.77539662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14081
total energy-change (2. order) : 0.9219079E+00 (-0.1004840E-01)
number of electron 674.0000014 magnetization 27.3765028
augmentation part 199.0817699 magnetization 20.5900238
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.472940 electrons x Angstroem
Tr[quadrupol] -14409.228721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006544 eV
added-field ion interaction -19.852552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93832E+00 rms(broyden)= 0.93832E+00
rms(prec ) = 0.10837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
5.9741 2.2384 1.7997 1.2047 1.2047 0.8820 0.8820 0.4230 0.6562 0.6562
0.5499 0.3896 0.3896 0.1345 0.2912 0.2912 0.2839 0.2520 0.2097 0.1930
0.1773 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.79308652
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399424.31370196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05022801
PAW double counting = 61565.76486815 -59942.77805319
entropy T*S EENTRO = -0.03378743
eigenvalues EBANDS = -2141.70110562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86394910 eV
energy without entropy = -409.83016167 energy(sigma->0) = -409.85268663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14007
total energy-change (2. order) : 0.3016765E+00 (-0.4942470E-02)
number of electron 674.0000014 magnetization 29.9952636
augmentation part 199.1509571 magnetization 22.0738324
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.479756 electrons x Angstroem
Tr[quadrupol] -14408.967985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006734 eV
added-field ion interaction -20.138630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89978E+00 rms(broyden)= 0.89977E+00
rms(prec ) = 0.10465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
6.2032 2.8461 2.2604 1.2590 1.2590 0.8820 0.8820 0.4154 0.7065 0.7065
0.5458 0.5458 0.5471 0.3195 0.2900 0.2900 0.1345 0.2770 0.2487 0.2099
0.1928 0.1759 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.50681866
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399419.43848393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37319696
PAW double counting = 61561.82030673 -59938.79650280
entropy T*S EENTRO = -0.02853639
eigenvalues EBANDS = -2146.35358828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56227264 eV
energy without entropy = -409.53373625 energy(sigma->0) = -409.55276051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15435
total energy-change (2. order) :-0.2075846E+00 (-0.1371930E-01)
number of electron 674.0000014 magnetization 33.9263141
augmentation part 199.2290452 magnetization 24.4232446
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.506202 electrons x Angstroem
Tr[quadrupol] -14408.838655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007496 eV
added-field ion interaction -21.248775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89202E+00 rms(broyden)= 0.89199E+00
rms(prec ) = 0.10331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
6.2943 4.2177 2.2497 1.3317 1.3317 0.9600 0.9600 0.7446 0.7446 0.4139
0.5847 0.5847 0.5366 0.3358 0.2893 0.2893 0.2928 0.1345 0.2478 0.2129
0.2073 0.1926 0.1766 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.39591054
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399415.05395815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53934622
PAW double counting = 61542.12310643 -59918.95730259
entropy T*S EENTRO = -0.01170485
eigenvalues EBANDS = -2150.15977130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76985728 eV
energy without entropy = -409.75815243 energy(sigma->0) = -409.76595566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16006
total energy-change (2. order) : 0.3642263E+00 (-0.1988984E-01)
number of electron 674.0000014 magnetization 36.6579394
augmentation part 199.2048177 magnetization 25.8457207
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.539234 electrons x Angstroem
Tr[quadrupol] -14408.741669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008507 eV
added-field ion interaction -22.635337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95177E+00 rms(broyden)= 0.95176E+00
rms(prec ) = 0.10945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
6.0602 4.9083 2.2698 1.3363 1.3363 0.9631 0.9631 0.7459 0.7459 0.4138
0.5938 0.5938 0.5315 0.3299 0.2887 0.2887 0.3035 0.1345 0.2457 0.2261
0.2091 0.1927 0.1769 0.0929 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.00833875
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399414.52058499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41463729
PAW double counting = 61579.95006420 -59956.89270454
entropy T*S EENTRO = -0.00101998
eigenvalues EBANDS = -2149.71887817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40563102 eV
energy without entropy = -409.40461104 energy(sigma->0) = -409.40529103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13745
total energy-change (2. order) : 0.6265696E+00 (-0.6211887E-02)
number of electron 674.0000014 magnetization 27.7952492
augmentation part 199.2197081 magnetization 16.3847894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.547339 electrons x Angstroem
Tr[quadrupol] -14408.573015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008764 eV
added-field ion interaction -22.975552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10018E+01 rms(broyden)= 0.10018E+01
rms(prec ) = 0.11340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
7.9142 2.1558 1.9092 1.4553 1.4553 1.1102 0.9888 0.9888 0.4137 0.7212
0.7212 0.6419 0.6419 0.5220 0.3767 0.3199 0.2894 0.2894 0.1345 0.2670
0.2510 0.2099 0.1929 0.1862 0.1750 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.66786651
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399415.04031830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25120634
PAW double counting = 61614.46935658 -59991.45558507
entropy T*S EENTRO = 0.00349749
eigenvalues EBANDS = -2149.02960139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77906142 eV
energy without entropy = -408.78255891 energy(sigma->0) = -408.78022725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16991
total energy-change (2. order) :-0.2191803E+01 (-0.7823861E-01)
number of electron 674.0000014 magnetization 23.7807484
augmentation part 199.1750684 magnetization 14.8401663
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.539627 electrons x Angstroem
Tr[quadrupol] -14409.041844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008519 eV
added-field ion interaction -22.651851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88078E+00 rms(broyden)= 0.88075E+00
rms(prec ) = 0.10363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
9.7734 2.1917 1.7059 1.7059 1.6428 1.6428 1.0684 1.0684 0.7473 0.7473
0.4139 0.6371 0.6371 0.5255 0.5255 0.3626 0.1345 0.2900 0.2900 0.2972
0.2704 0.2504 0.2099 0.1931 0.1835 0.1761 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.99181193
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399404.26138211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47600412
PAW double counting = 61544.45334983 -59921.67607473
entropy T*S EENTRO = -0.01149428
eigenvalues EBANDS = -2159.29759537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97086421 eV
energy without entropy = -410.95936993 energy(sigma->0) = -410.96703278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16569
total energy-change (2. order) :-0.8192132E+00 (-0.4012662E-01)
number of electron 674.0000014 magnetization 20.2829890
augmentation part 199.8936963 magnetization 13.1631521
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.508365 electrons x Angstroem
Tr[quadrupol] -14407.385431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007561 eV
added-field ion interaction -38.024079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49281E+00 rms(broyden)= 0.48966E+00
rms(prec ) = 0.50626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
11.3047 2.2498 1.7685 1.7685 1.7247 1.7247 1.0852 1.0852 0.4139 0.7390
0.7390 0.6315 0.6315 0.5629 0.5629 0.3768 0.1345 0.2899 0.2899 0.3109
0.2875 0.2510 0.2510 0.2099 0.1930 0.1839 0.1759 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62054255
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399364.14533493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32427556
PAW double counting = 61520.45437129 -59897.85756685
entropy T*S EENTRO = -0.02204371
eigenvalues EBANDS = -2183.51883778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79007745 eV
energy without entropy = -411.76803374 energy(sigma->0) = -411.78272955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16004
total energy-change (2. order) :-0.1576104E+01 (-0.2152261E-01)
number of electron 674.0000014 magnetization 17.7303427
augmentation part 199.9526942 magnetization 12.1949232
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.469033 electrons x Angstroem
Tr[quadrupol] -14407.536642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006436 eV
added-field ion interaction -25.286231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53748E+00 rms(broyden)= 0.53732E+00
rms(prec ) = 0.55318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
12.2896 2.2137 1.7816 1.7816 1.7742 1.7742 1.0920 1.0920 0.4139 0.7383
0.7383 0.6621 0.6621 0.5677 0.5677 0.4175 0.2893 0.2893 0.3320 0.3160
0.1345 0.2636 0.2506 0.2098 0.2181 0.1933 0.1834 0.1760 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35951583
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399333.83868836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56678965
PAW double counting = 61502.61089476 -59880.19186447
entropy T*S EENTRO = -0.02943955
eigenvalues EBANDS = -2226.19790605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36618177 eV
energy without entropy = -413.33674222 energy(sigma->0) = -413.35636859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14566
total energy-change (2. order) :-0.4596312E+00 (-0.7829026E-02)
number of electron 674.0000014 magnetization 13.1240942
augmentation part 199.9833947 magnetization 8.8489590
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.414640 electrons x Angstroem
Tr[quadrupol] -14407.211416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005030 eV
added-field ion interaction -18.642436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60047E+00 rms(broyden)= 0.60046E+00
rms(prec ) = 0.62085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
13.9883 1.7011 1.7011 2.1492 1.8306 1.8306 1.1163 1.1163 0.8212 0.8212
0.4139 0.6902 0.6902 0.5835 0.5835 0.4321 0.3707 0.3707 0.2901 0.2901
0.1345 0.2878 0.2667 0.2503 0.2099 0.1932 0.1844 0.1757 0.1757 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.00471622
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399310.92553769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93217385
PAW double counting = 61505.52280185 -59883.29521224
entropy T*S EENTRO = -0.02479098
eigenvalues EBANDS = -2255.39448038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82581297 eV
energy without entropy = -413.80102199 energy(sigma->0) = -413.81754931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15222
total energy-change (2. order) :-0.2030401E+00 (-0.1796143E-01)
number of electron 674.0000014 magnetization 9.5353813
augmentation part 200.0202945 magnetization 7.0853685
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.313915 electrons x Angstroem
Tr[quadrupol] -14406.404849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002883 eV
added-field ion interaction -10.367322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66103E+00 rms(broyden)= 0.66102E+00
rms(prec ) = 0.68401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
15.4234 2.1702 1.8302 1.8302 1.6046 1.6046 1.1329 1.1329 0.8827 0.8827
0.4139 0.6779 0.6779 0.5958 0.5958 0.4422 0.4422 0.3900 0.2904 0.2904
0.1345 0.2939 0.2716 0.2484 0.2484 0.2099 0.0930 0.1929 0.1827 0.1774
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28197702
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399272.35582676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45332029
PAW double counting = 61506.57061123 -59884.51678931
entropy T*S EENTRO = 0.00012491
eigenvalues EBANDS = -2301.81678685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02885306 eV
energy without entropy = -414.02897797 energy(sigma->0) = -414.02889470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14113
total energy-change (2. order) : 0.1889953E-01 (-0.1317023E-01)
number of electron 674.0000014 magnetization 8.6380804
augmentation part 200.0531029 magnetization 6.9798251
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.251498 electrons x Angstroem
Tr[quadrupol] -14405.654501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001850 eV
added-field ion interaction -5.304449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65572E+00 rms(broyden)= 0.65571E+00
rms(prec ) = 0.67338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
15.5025 2.1669 1.8227 1.8227 1.6058 1.6058 1.1321 1.1321 0.8713 0.8713
0.4139 0.6680 0.6680 0.5973 0.5973 0.4160 0.4160 0.4038 0.2909 0.2909
0.2907 0.2687 0.1345 0.2490 0.0930 0.2035 0.2035 0.2098 0.1941 0.1867
0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34588320
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399243.74990020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25602035
PAW double counting = 61491.85982543 -59869.76568976
entropy T*S EENTRO = 0.01385909
eigenvalues EBANDS = -2335.32446805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00995353 eV
energy without entropy = -414.02381262 energy(sigma->0) = -414.01457322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) : 0.1458456E+00 (-0.2249849E-02)
number of electron 674.0000014 magnetization 8.7285391
augmentation part 200.0634977 magnetization 7.2026133
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.230784 electrons x Angstroem
Tr[quadrupol] -14405.465162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001558 eV
added-field ion interaction -3.490403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67195E+00 rms(broyden)= 0.67195E+00
rms(prec ) = 0.69208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
15.4948 2.1599 1.8240 1.8240 1.6110 1.6110 1.1336 1.1336 0.8627 0.8627
0.4139 0.6677 0.6677 0.5972 0.5972 0.4133 0.4133 0.4010 0.2140 0.2140
0.2906 0.2906 0.2926 0.1345 0.2691 0.2486 0.2340 0.2099 0.0930 0.1929
0.1825 0.1775 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16022143
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399235.86174340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31767242
PAW double counting = 61491.90531086 -59869.82150215
entropy T*S EENTRO = 0.01515073
eigenvalues EBANDS = -2344.93373426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86410793 eV
energy without entropy = -413.87925867 energy(sigma->0) = -413.86915818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.5139636E-03 (-0.3090535E-03)
number of electron 674.0000014 magnetization 8.7835352
augmentation part 200.0613745 magnetization 7.2437281
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.238978 electrons x Angstroem
Tr[quadrupol] -14405.615097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001671 eV
added-field ion interaction -2.901309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66192E+00 rms(broyden)= 0.66192E+00
rms(prec ) = 0.68165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
15.4947 2.1446 1.8354 1.8354 1.6671 1.6671 1.1447 1.1447 0.8518 0.8518
0.6399 0.6399 0.4139 0.6796 0.6796 0.5902 0.5902 0.4639 0.4639 0.3998
0.1345 0.2897 0.2897 0.2981 0.2981 0.2725 0.2573 0.2495 0.2099 0.0930
0.1931 0.1839 0.1756 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74920227
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399238.59593332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34914732
PAW double counting = 61487.93909083 -59865.83116584
entropy T*S EENTRO = 0.01501513
eigenvalues EBANDS = -2342.84449469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86462190 eV
energy without entropy = -413.87963702 energy(sigma->0) = -413.86962694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.6002332E-01 (-0.2400471E-03)
number of electron 674.0000014 magnetization 8.8684774
augmentation part 200.0582681 magnetization 7.3247464
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.246508 electrons x Angstroem
Tr[quadrupol] -14405.730387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001778 eV
added-field ion interaction -2.992729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65210E+00 rms(broyden)= 0.65210E+00
rms(prec ) = 0.67241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
15.4959 2.1500 1.8338 1.8338 1.6855 1.6855 1.1453 1.1453 0.8627 0.8627
0.7047 0.7047 0.4139 0.6807 0.6807 0.5905 0.5905 0.4634 0.4634 0.4060
0.2893 0.2893 0.2953 0.2953 0.1345 0.2799 0.2592 0.2494 0.2099 0.0930
0.1931 0.1841 0.1750 0.1701 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65767523
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399241.31375185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31825246
PAW double counting = 61485.95548749 -59863.83919701
entropy T*S EENTRO = 0.01496019
eigenvalues EBANDS = -2340.07258814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92464521 eV
energy without entropy = -413.93960540 energy(sigma->0) = -413.92963194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.6847432E-01 (-0.2460209E-03)
number of electron 674.0000014 magnetization 9.0583996
augmentation part 200.0546109 magnetization 7.5085861
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.253887 electrons x Angstroem
Tr[quadrupol] -14405.830491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -3.082316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64072E+00 rms(broyden)= 0.64072E+00
rms(prec ) = 0.66121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
15.6041 2.1217 1.8464 1.8464 1.6011 1.6011 0.8813 1.1468 1.1468 0.8746
0.8746 0.8208 0.8208 0.4139 0.6827 0.6827 0.5843 0.5843 0.4858 0.4858
0.4004 0.2896 0.2896 0.3078 0.3078 0.1345 0.2749 0.2571 0.2496 0.0930
0.2099 0.2270 0.1931 0.1838 0.1757 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56798057
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399243.65841745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27610849
PAW double counting = 61486.34368971 -59864.23326328
entropy T*S EENTRO = 0.01494662
eigenvalues EBANDS = -2337.65868060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99311953 eV
energy without entropy = -414.00806615 energy(sigma->0) = -413.99810174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15730
total energy-change (2. order) :-0.4068319E+00 (-0.6104609E-02)
number of electron 674.0000014 magnetization 7.5410315
augmentation part 200.0418826 magnetization 5.9971529
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.291034 electrons x Angstroem
Tr[quadrupol] -14406.206768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002478 eV
added-field ion interaction -4.401630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56982E+00 rms(broyden)= 0.56981E+00
rms(prec ) = 0.58907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
16.9088 1.9804 1.9748 1.9508 1.9508 1.5505 1.5505 1.2758 1.2758 1.1626
1.1626 0.8405 0.8405 0.4139 0.6982 0.6982 0.5578 0.5578 0.5478 0.5478
0.4620 0.3425 0.3366 0.2899 0.2899 0.1345 0.2939 0.2644 0.2527 0.2487
0.2099 0.0930 0.1931 0.1838 0.1696 0.1756 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24807493
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399252.02724802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96202895
PAW double counting = 61491.72387468 -59869.68369046
entropy T*S EENTRO = 0.01533978
eigenvalues EBANDS = -2327.99284772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39995144 eV
energy without entropy = -414.41529123 energy(sigma->0) = -414.40506470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17749
total energy-change (2. order) :-0.1112452E+01 (-0.3398295E-01)
number of electron 674.0000014 magnetization 5.5510364
augmentation part 200.0650672 magnetization 4.2661590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.361167 electrons x Angstroem
Tr[quadrupol] -14406.182639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003816 eV
added-field ion interaction -18.393404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35287E+00 rms(broyden)= 0.35287E+00
rms(prec ) = 0.36791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
18.7508 2.4688 2.1407 2.1407 1.7554 1.7554 1.6900 1.2542 1.2542 1.2097
1.2097 0.8789 0.8789 0.4139 0.7169 0.7169 0.5972 0.5972 0.5620 0.5620
0.4811 0.3602 0.3602 0.1345 0.2899 0.2899 0.3030 0.2779 0.2632 0.2536
0.2494 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25496210
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399253.93479316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84624008
PAW double counting = 61494.79299989 -59873.00869949
entropy T*S EENTRO = 0.01600974
eigenvalues EBANDS = -2311.83363913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51240356 eV
energy without entropy = -415.52841330 energy(sigma->0) = -415.51774014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17640
total energy-change (2. order) :-0.6781074E+00 (-0.1773637E-01)
number of electron 674.0000014 magnetization 5.6738611
augmentation part 200.1130467 magnetization 4.7137077
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.371823 electrons x Angstroem
Tr[quadrupol] -14406.502918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004045 eV
added-field ion interaction -12.279821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24097E+00 rms(broyden)= 0.24097E+00
rms(prec ) = 0.27490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
19.0530 2.5404 2.2211 2.2211 1.8409 1.8409 1.6523 1.2504 1.2504 1.2570
1.2570 0.9174 0.9174 0.4139 0.7282 0.7282 0.6303 0.6303 0.5549 0.5549
0.4480 0.4480 0.3820 0.3292 0.2898 0.2898 0.1345 0.2986 0.2773 0.2614
0.2518 0.2495 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.36831656
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399242.72500088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02226205
PAW double counting = 61499.11564533 -59877.62060376
entropy T*S EENTRO = 0.01108954
eigenvalues EBANDS = -2328.71673618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19051093 eV
energy without entropy = -416.20160047 energy(sigma->0) = -416.19420744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15961
total energy-change (2. order) :-0.1407020E+00 (-0.2807250E-02)
number of electron 674.0000014 magnetization 5.2207830
augmentation part 200.1169536 magnetization 4.2402035
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.344243 electrons x Angstroem
Tr[quadrupol] -14406.127217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003467 eV
added-field ion interaction -8.287661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22636E+00 rms(broyden)= 0.22636E+00
rms(prec ) = 0.24928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
20.1639 2.5278 2.6228 2.6228 1.7247 1.7247 1.6884 1.2541 1.2541 1.3055
1.3055 0.9870 0.9870 0.4139 0.7462 0.7462 0.6490 0.6490 0.5890 0.5890
0.5243 0.5243 0.4341 0.3490 0.3311 0.2899 0.2899 0.1345 0.2981 0.2639
0.2639 0.2498 0.2516 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36105404
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399229.63959421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80304186
PAW double counting = 61521.45056730 -59900.09804478
entropy T*S EENTRO = 0.01088541
eigenvalues EBANDS = -2345.57363896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33121292 eV
energy without entropy = -416.34209834 energy(sigma->0) = -416.33484139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16753
total energy-change (2. order) :-0.2147111E+00 (-0.2628606E-02)
number of electron 674.0000014 magnetization 2.6744505
augmentation part 200.1380711 magnetization 1.7775140
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.241288 electrons x Angstroem
Tr[quadrupol] -14404.321520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001703 eV
added-field ion interaction -12.288277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21025E+00 rms(broyden)= 0.21025E+00
rms(prec ) = 0.22235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
21.9691 2.9192 2.9192 2.4877 1.8856 1.2581 1.2581 1.4705 1.4705 1.3810
1.3810 1.0597 1.0597 0.4139 0.7881 0.7881 0.7041 0.7041 0.5591 0.5591
0.5754 0.5268 0.5268 0.3703 0.1345 0.3510 0.2899 0.2899 0.3136 0.2940
0.2637 0.2618 0.2502 0.2502 0.2099 0.0930 0.1931 0.1838 0.1757 0.1697
0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.36220167
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399190.68335882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46207641
PAW double counting = 61552.04907071 -59930.86237632
entropy T*S EENTRO = 0.00908904
eigenvalues EBANDS = -2380.23714313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54592403 eV
energy without entropy = -416.55501307 energy(sigma->0) = -416.54895371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17458
total energy-change (2. order) :-0.2847526E+00 (-0.6112187E-02)
number of electron 674.0000014 magnetization 1.5992464
augmentation part 200.1983606 magnetization 1.1937949
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.101711 electrons x Angstroem
Tr[quadrupol] -14402.403502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -5.786839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11922E+00 rms(broyden)= 0.11921E+00
rms(prec ) = 0.13892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
22.3654 3.0238 3.0238 2.4738 1.8201 1.2590 1.2590 1.4419 1.4419 1.4252
1.4252 1.0578 1.0578 0.8261 0.8261 0.4139 0.7003 0.7003 0.6089 0.5555
0.5555 0.5238 0.5238 0.4102 0.3647 0.1345 0.3284 0.2898 0.2898 0.0930
0.2951 0.2810 0.2616 0.2570 0.2524 0.2485 0.2099 0.1931 0.1838 0.1757
0.1696 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86504028
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399134.08261234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09774720
PAW double counting = 61553.59057394 -59932.43339274
entropy T*S EENTRO = 0.00347562
eigenvalues EBANDS = -2443.22602506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83067667 eV
energy without entropy = -416.83415229 energy(sigma->0) = -416.83183521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15669
total energy-change (2. order) :-0.5997375E-01 (-0.2018483E-02)
number of electron 674.0000014 magnetization 1.3439282
augmentation part 200.2132296 magnetization 1.1724831
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.052090 electrons x Angstroem
Tr[quadrupol] -14401.698404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.119068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10005E+00 rms(broyden)= 0.10004E+00
rms(prec ) = 0.12021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
22.3658 3.0423 3.0423 2.4741 1.7592 1.2591 1.2591 1.4343 1.4343 1.4569
1.4569 1.0554 1.0554 0.8305 0.8305 0.4139 0.6912 0.6912 0.5518 0.5518
0.5916 0.5339 0.5339 0.3656 0.3656 0.1345 0.2821 0.2821 0.2899 0.2899
0.3164 0.2927 0.0930 0.2654 0.2605 0.2502 0.2502 0.2099 0.1931 0.1838
0.1757 0.1697 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53303479
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399114.60589862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02682382
PAW double counting = 61560.43493517 -59939.30041237
entropy T*S EENTRO = 0.00239492
eigenvalues EBANDS = -2465.33604453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89065042 eV
energy without entropy = -416.89304534 energy(sigma->0) = -416.89144872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12422
total energy-change (2. order) :-0.2843798E-01 (-0.2081582E-03)
number of electron 674.0000014 magnetization 0.6949138
augmentation part 200.2122680 magnetization 0.5835099
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.038354 electrons x Angstroem
Tr[quadrupol] -14401.436273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -2.296561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97448E-01 rms(broyden)= 0.97448E-01
rms(prec ) = 0.11527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
22.6769 3.1414 3.1414 2.4809 1.2598 1.2598 1.6000 1.6000 1.4254 1.4254
1.5016 1.0562 1.0562 0.8919 0.8919 0.4139 0.7629 0.7629 0.6839 0.6839
0.5933 0.5662 0.5662 0.5221 0.5221 0.3684 0.1345 0.3517 0.2899 0.2899
0.3187 0.2971 0.0930 0.2715 0.2644 0.2521 0.2521 0.2485 0.2099 0.1931
0.1838 0.1757 0.1697 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35557849
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399108.10019296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98830551
PAW double counting = 61568.94942279 -59947.83981275
entropy T*S EENTRO = 0.00192687
eigenvalues EBANDS = -2472.62883276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91908840 eV
energy without entropy = -416.92101527 energy(sigma->0) = -416.91973069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14796
total energy-change (2. order) :-0.7938961E-01 (-0.5904974E-03)
number of electron 674.0000014 magnetization 0.2606975
augmentation part 200.2135356 magnetization 0.2986526
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.003278 electrons x Angstroem
Tr[quadrupol] -14400.680172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.196282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98898E-01 rms(broyden)= 0.98897E-01
rms(prec ) = 0.11097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
23.0485 2.3780 2.9734 2.3274 1.1922 1.1922 1.5171 1.5171 1.5927 1.5927
1.0995 1.0995 0.4291 0.8197 0.8197 0.7070 0.7070 0.6673 0.5430 0.5430
0.5074 0.5074 0.0762 0.3769 0.3769 0.3384 0.1326 0.3070 0.2930 0.1713
0.1713 0.1756 0.1924 0.1838 0.2106 0.2648 0.2648 0.2492 0.2492 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45590044
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399088.02332149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84835607
PAW double counting = 61586.48602132 -59965.42754057
entropy T*S EENTRO = 0.00155862
eigenvalues EBANDS = -2494.69396881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99847801 eV
energy without entropy = -417.00003663 energy(sigma->0) = -416.99899755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14463
total energy-change (2. order) :-0.6903120E-01 (-0.5588293E-03)
number of electron 674.0000014 magnetization 0.2934994
augmentation part 200.2066567 magnetization 0.4168516
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.004195 electrons x Angstroem
Tr[quadrupol] -14400.318137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.238663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10365E+00
rms(prec ) = 0.11242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
23.3575 2.4180 3.0085 2.1505 1.7227 1.7227 1.5128 1.5128 1.1897 1.1897
1.1094 1.1094 0.4231 0.8086 0.8086 0.8157 0.8157 0.7367 0.6514 0.5340
0.5340 0.5102 0.0784 0.4222 0.1343 0.3686 0.3446 0.3300 0.1714 0.1714
0.1754 0.1838 0.1924 0.3032 0.2927 0.2105 0.2633 0.2633 0.2447 0.2497
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41351884
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399079.50831956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74672989
PAW double counting = 61585.09322861 -59963.97187023
entropy T*S EENTRO = 0.00180563
eigenvalues EBANDS = -2503.19711879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06750921 eV
energy without entropy = -417.06931484 energy(sigma->0) = -417.06811109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) :-0.1093062E+00 (-0.6308744E-03)
number of electron 674.0000014 magnetization 0.3292583
augmentation part 200.2005168 magnetization 0.4250244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.018141 electrons x Angstroem
Tr[quadrupol] -14399.949862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.977984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74301E-01 rms(broyden)= 0.74300E-01
rms(prec ) = 0.78872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
23.5414 2.3933 3.2135 2.5809 2.1147 1.5091 1.5091 1.1897 1.1897 1.2756
1.2756 1.2180 1.2180 0.4276 0.7933 0.7933 0.7065 0.7065 0.6289 0.5334
0.5334 0.5487 0.5487 0.0788 0.1346 0.3784 0.3733 0.3468 0.3197 0.1714
0.1714 0.1755 0.1838 0.1925 0.3020 0.2105 0.2859 0.2648 0.2603 0.2443
0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67418911
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399071.41561784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60473385
PAW double counting = 61576.57171061 -59955.34755271
entropy T*S EENTRO = 0.00152122
eigenvalues EBANDS = -2510.62031609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17681544 eV
energy without entropy = -417.17833666 energy(sigma->0) = -417.17732251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14127
total energy-change (2. order) :-0.8899081E-01 (-0.5994238E-03)
number of electron 674.0000014 magnetization 0.1971145
augmentation part 200.1962785 magnetization 0.2536079
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.020860 electrons x Angstroem
Tr[quadrupol] -14399.593454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.062367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53502E-01 rms(broyden)= 0.53501E-01
rms(prec ) = 0.58374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
23.6542 3.8937 2.3793 2.6529 2.1504 1.5054 1.5054 1.5394 1.5394 1.1837
1.1837 1.1323 1.1323 0.4291 0.8075 0.8075 0.7405 0.7405 0.6407 0.6407
0.5353 0.5353 0.5077 0.0767 0.4201 0.3686 0.3686 0.1312 0.3414 0.3145
0.1714 0.1714 0.1757 0.1838 0.1925 0.2106 0.2967 0.2850 0.2639 0.2601
0.2499 0.2499 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58980266
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399062.93099536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49216575
PAW double counting = 61568.46412675 -59947.17268001
entropy T*S EENTRO = 0.00143514
eigenvalues EBANDS = -2519.06417759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26580624 eV
energy without entropy = -417.26724139 energy(sigma->0) = -417.26628463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14067
total energy-change (2. order) :-0.6498499E-01 (-0.5174941E-03)
number of electron 674.0000014 magnetization -0.0055719
augmentation part 200.1985365 magnetization 0.0451094
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.016874 electrons x Angstroem
Tr[quadrupol] -14399.198355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.809024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46592E-01 rms(broyden)= 0.46591E-01
rms(prec ) = 0.52790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
23.6110 4.7594 2.3830 2.4740 2.4740 1.1853 1.1853 1.5063 1.5063 1.5748
1.5748 1.1196 1.1196 0.4293 0.8921 0.8143 0.8143 0.7537 0.7537 0.6188
0.5361 0.5361 0.5111 0.5111 0.0761 0.4123 0.3733 0.1310 0.3455 0.3287
0.1713 0.1713 0.1757 0.1838 0.1925 0.3024 0.2106 0.2904 0.2673 0.2673
0.2430 0.2551 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84314983
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399052.65855079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40256545
PAW double counting = 61563.62077483 -59942.31207982
entropy T*S EENTRO = 0.00104015
eigenvalues EBANDS = -2529.58220729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33079123 eV
energy without entropy = -417.33183138 energy(sigma->0) = -417.33113795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13732
total energy-change (2. order) :-0.5514632E-01 (-0.4695307E-03)
number of electron 674.0000014 magnetization 0.1762829
augmentation part 200.2025439 magnetization 0.2434900
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.024273 electrons x Angstroem
Tr[quadrupol] -14398.901397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.091328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44450E-01 rms(broyden)= 0.44450E-01
rms(prec ) = 0.50228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
16.8270 6.0018 2.0428 2.2322 2.2322 1.2845 1.2845 1.4223 1.4223 1.2707
1.2707 0.5000 1.0074 1.0074 0.8660 0.8660 0.6232 0.6232 0.5184 0.5184
0.4931 0.0822 0.4007 0.3776 0.3485 0.1356 0.3201 0.1712 0.1712 0.1759
0.1932 0.1837 0.3020 0.2908 0.2645 0.2645 0.2384 0.2444 0.2511 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56083738
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399044.96785704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32445010
PAW double counting = 61563.14821010 -59941.85576264
entropy T*S EENTRO = 0.00142788
eigenvalues EBANDS = -2536.95175976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38593756 eV
energy without entropy = -417.38736544 energy(sigma->0) = -417.38641352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) :-0.6620703E-01 (-0.6323847E-03)
number of electron 674.0000014 magnetization -0.1429581
augmentation part 200.1975157 magnetization -0.1475988
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.058668 electrons x Angstroem
Tr[quadrupol] -14398.860536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.462715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34584E-01 rms(broyden)= 0.34582E-01
rms(prec ) = 0.39601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
17.2633 6.9992 2.0719 2.3534 1.2798 1.2798 1.4203 1.4203 1.6193 1.6193
1.2319 1.2319 0.4945 1.0987 0.8627 0.8627 0.6547 0.6547 0.5217 0.5217
0.5545 0.4860 0.0845 0.3944 0.1259 0.3498 0.3482 0.1712 0.1712 0.1759
0.1928 0.1837 0.3121 0.3026 0.2876 0.2637 0.2637 0.2376 0.2510 0.2444
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18936644
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399044.83748128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23188431
PAW double counting = 61567.82145811 -59946.56755536
entropy T*S EENTRO = 0.00133277
eigenvalues EBANDS = -2535.64566600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45214459 eV
energy without entropy = -417.45347736 energy(sigma->0) = -417.45258885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13080
total energy-change (2. order) :-0.5133675E-01 (-0.4117557E-03)
number of electron 674.0000014 magnetization -0.2242044
augmentation part 200.2046530 magnetization -0.1777636
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.050363 electrons x Angstroem
Tr[quadrupol] -14398.592965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -3.767001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44193E-01 rms(broyden)= 0.44193E-01
rms(prec ) = 0.49787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
17.2627 8.5770 2.0756 2.3300 1.8924 1.8924 1.3228 1.3228 1.4045 1.4045
1.2303 1.2303 0.4970 0.8564 0.8564 0.8610 0.8610 0.6315 0.6315 0.5230
0.5230 0.4957 0.0753 0.3930 0.1239 0.3624 0.3478 0.3248 0.1708 0.1716
0.1758 0.1926 0.1835 0.3035 0.2904 0.2710 0.2710 0.2623 0.2369 0.2514
0.2434 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88510674
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399040.16549053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18279524
PAW double counting = 61568.69218636 -59947.46717150
entropy T*S EENTRO = 0.00118637
eigenvalues EBANDS = -2538.98661043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50348134 eV
energy without entropy = -417.50466771 energy(sigma->0) = -417.50387680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.6161012E-01 (-0.1763556E-03)
number of electron 674.0000014 magnetization -0.2187150
augmentation part 200.2031021 magnetization -0.1638482
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.055140 electrons x Angstroem
Tr[quadrupol] -14398.535752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.972681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45621E-01 rms(broyden)= 0.45621E-01
rms(prec ) = 0.49768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
17.2864 8.9472 2.1174 2.2610 2.2610 1.3272 1.3272 1.6318 1.3927 1.3927
1.2875 1.2875 0.4834 0.9414 0.9414 0.8637 0.8637 0.6542 0.6542 0.5290
0.5290 0.5077 0.5077 0.0765 0.1216 0.3811 0.3567 0.3451 0.1715 0.1702
0.1761 0.1850 0.1933 0.2010 0.3139 0.3035 0.2897 0.2630 0.2630 0.2411
0.2456 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67941240
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399037.74198375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12490501
PAW double counting = 61571.73859869 -59950.52359095
entropy T*S EENTRO = 0.00128063
eigenvalues EBANDS = -2542.19822990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56509146 eV
energy without entropy = -417.56637210 energy(sigma->0) = -417.56551834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.1992968E-01 (-0.5174054E-04)
number of electron 674.0000014 magnetization -0.1049837
augmentation part 200.2000670 magnetization -0.0522953
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.073926 electrons x Angstroem
Tr[quadrupol] -14398.553692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -5.749991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40340E-01 rms(broyden)= 0.40340E-01
rms(prec ) = 0.44205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
17.4327 9.6151 2.1566 2.4300 2.4300 1.3265 1.3265 1.4005 1.4005 1.3392
1.3392 1.2837 1.2837 0.4705 0.8660 0.8660 0.7385 0.7316 0.7316 0.5779
0.5245 0.5245 0.4871 0.4871 0.0820 0.1143 0.3762 0.3518 0.3431 0.1930
0.1818 0.1818 0.1759 0.1702 0.1716 0.3100 0.3035 0.2854 0.2658 0.2601
0.2412 0.2457 0.2494 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90203180
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399041.16673202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10575346
PAW double counting = 61572.98651900 -59951.78038225
entropy T*S EENTRO = 0.00122751
eigenvalues EBANDS = -2535.98795506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58502115 eV
energy without entropy = -417.58624866 energy(sigma->0) = -417.58543032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11541
total energy-change (2. order) :-0.1981624E-01 (-0.6643426E-04)
number of electron 674.0000014 magnetization -0.1236757
augmentation part 200.1954664 magnetization -0.0987167
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.094126 electrons x Angstroem
Tr[quadrupol] -14398.619924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -8.163658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33308E-01 rms(broyden)= 0.33308E-01
rms(prec ) = 0.37192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
9.0995 5.2440 2.3032 2.3916 2.0440 1.5403 1.5403 1.1820 1.1820 1.2741
1.1223 1.1223 1.0241 1.0241 0.4290 0.7476 0.6563 0.6563 0.5089 0.5089
0.5167 0.4456 0.4456 0.0863 0.1352 0.3496 0.3370 0.1836 0.1836 0.1764
0.1705 0.1716 0.3087 0.2924 0.2888 0.2618 0.2618 0.2525 0.2412 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48826515
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399045.31304897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08730000
PAW double counting = 61574.01572704 -59952.81230734
entropy T*S EENTRO = 0.00118369
eigenvalues EBANDS = -2529.42647337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60483739 eV
energy without entropy = -417.60602108 energy(sigma->0) = -417.60523195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) : 0.6959892E-02 (-0.2111226E-04)
number of electron 674.0000014 magnetization -0.0859215
augmentation part 200.1961412 magnetization -0.0594491
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.106859 electrons x Angstroem
Tr[quadrupol] -14398.762543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -9.905641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31061E-01 rms(broyden)= 0.31061E-01
rms(prec ) = 0.35261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
9.0985 5.6930 2.2179 2.4229 1.5230 1.5230 2.0282 1.5297 1.2117 1.2117
0.4696 1.1198 1.1198 1.0059 1.0059 0.7429 0.6123 0.6123 0.6252 0.6252
0.5042 0.4655 0.4655 0.0628 0.1246 0.3611 0.3564 0.3210 0.1835 0.1780
0.1755 0.1705 0.1714 0.2922 0.2960 0.2784 0.2631 0.2631 0.2531 0.2406
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.74620696
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399049.85813392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09708619
PAW double counting = 61572.04136956 -59950.84371341
entropy T*S EENTRO = 0.00121741
eigenvalues EBANDS = -2523.13642669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59787750 eV
energy without entropy = -417.59909490 energy(sigma->0) = -417.59828330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.1171594E-01 (-0.1699670E-04)
number of electron 674.0000014 magnetization -0.0280887
augmentation part 200.1935466 magnetization -0.0089893
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.118205 electrons x Angstroem
Tr[quadrupol] -14398.829943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -11.310097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28314E-01 rms(broyden)= 0.28314E-01
rms(prec ) = 0.32403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
9.2259 6.4681 2.1375 2.3935 1.4854 1.4854 2.0741 1.8163 1.2350 1.2350
1.1974 1.1974 0.4974 0.9412 0.9412 0.7998 0.7998 0.6837 0.6837 0.5439
0.5439 0.4832 0.4832 0.0607 0.1290 0.3765 0.3569 0.3450 0.1836 0.1777
0.1757 0.1703 0.1714 0.3112 0.2919 0.2850 0.2742 0.2628 0.2628 0.2406
0.2461 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.34167692
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399052.74875681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08844475
PAW double counting = 61571.23577908 -59950.03073610
entropy T*S EENTRO = 0.00118565
eigenvalues EBANDS = -2518.85170334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60959343 eV
energy without entropy = -417.61077908 energy(sigma->0) = -417.60998865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.1058926E-01 (-0.3355436E-04)
number of electron 674.0000014 magnetization -0.0141951
augmentation part 200.1906911 magnetization -0.0075730
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.134539 electrons x Angstroem
Tr[quadrupol] -14398.963758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -12.471588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23820E-01 rms(broyden)= 0.23820E-01
rms(prec ) = 0.27692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
9.6174 7.5445 2.1515 2.3095 2.3095 1.4761 1.4761 2.0460 1.2363 1.2363
0.4833 1.1377 1.1377 1.1333 0.9364 0.9364 0.7795 0.7235 0.7235 0.5605
0.5346 0.4771 0.4771 0.0622 0.4574 0.1134 0.3741 0.3528 0.1844 0.1764
0.1730 0.1715 0.1703 0.3187 0.3012 0.2895 0.2866 0.2306 0.2637 0.2637
0.2535 0.2406 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.18006511
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399056.90797143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07855021
PAW double counting = 61569.49624058 -59948.28118031
entropy T*S EENTRO = 0.00117466
eigenvalues EBANDS = -2513.54157792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62018269 eV
energy without entropy = -417.62135736 energy(sigma->0) = -417.62057425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) :-0.4188070E-02 (-0.1738211E-04)
number of electron 674.0000014 magnetization -0.0183340
augmentation part 200.1887461 magnetization -0.0153055
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.147249 electrons x Angstroem
Tr[quadrupol] -14399.116226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000634 eV
added-field ion interaction -12.331763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21213E-01 rms(broyden)= 0.21213E-01
rms(prec ) = 0.24778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
10.2525 7.4702 2.1472 2.5331 2.5331 1.4862 1.4862 2.0463 1.2310 1.2310
0.4812 1.1247 1.1047 1.1047 1.0229 1.0229 0.7820 0.7820 0.7665 0.6047
0.4927 0.4927 0.4867 0.4867 0.0621 0.0992 0.3955 0.3537 0.3431 0.1915
0.1835 0.1768 0.1704 0.1726 0.1716 0.3139 0.2959 0.2880 0.2714 0.2633
0.2633 0.2533 0.2406 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31978535
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399060.08851000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07273445
PAW double counting = 61568.53008849 -59947.31300810
entropy T*S EENTRO = 0.00112304
eigenvalues EBANDS = -2510.50110040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62437076 eV
energy without entropy = -417.62549380 energy(sigma->0) = -417.62474511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8552
total energy-change (2. order) :-0.7720460E-03 (-0.5921497E-05)
number of electron 674.0000014 magnetization 0.1400324
augmentation part 200.1883884 magnetization 0.1430403
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.154062 electrons x Angstroem
Tr[quadrupol] -14399.228421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction -11.983002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19762E-01 rms(broyden)= 0.19762E-01
rms(prec ) = 0.23293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
7.7004 3.1148 1.6178 1.6178 2.0050 2.0050 1.7312 1.3658 1.3658 1.0465
1.0465 1.0548 0.8680 0.8680 0.8005 0.8005 0.6507 0.5901 0.5901 0.5475
0.4628 0.1230 0.1230 0.3645 0.3645 0.1807 0.1807 0.1717 0.1717 0.1697
0.3277 0.2214 0.3125 0.2958 0.2409 0.2460 0.2856 0.2758 0.2590 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.66848619
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399061.97563104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07010397
PAW double counting = 61567.41588963 -59946.19774474
entropy T*S EENTRO = 0.00116788
eigenvalues EBANDS = -2508.96193111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62514281 eV
energy without entropy = -417.62631069 energy(sigma->0) = -417.62553210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13089
total energy-change (2. order) :-0.1439372E-03 (-0.1077136E-03)
number of electron 674.0000014 magnetization 0.0616890
augmentation part 200.1829133 magnetization 0.0316711
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.182916 electrons x Angstroem
Tr[quadrupol] -14399.578819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -12.044246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15653E-01 rms(broyden)= 0.15652E-01
rms(prec ) = 0.18597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
7.9609 3.1397 1.6330 1.6330 1.9961 1.9961 1.7301 1.3237 1.3237 1.0320
1.0320 1.1752 0.9225 0.9225 0.7473 0.7473 0.6388 0.6388 0.6604 0.5531
0.4627 0.4029 0.1583 0.1583 0.3623 0.1688 0.1688 0.1689 0.1715 0.1808
0.1934 0.3359 0.3173 0.3018 0.2915 0.2781 0.2781 0.2465 0.2406 0.2570
0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60695715
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399069.97386370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07053677
PAW double counting = 61564.55768612 -59943.32849890
entropy T*S EENTRO = 0.00110797
eigenvalues EBANDS = -2500.91372857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62528675 eV
energy without entropy = -417.62639471 energy(sigma->0) = -417.62565607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7933
total energy-change (2. order) : 0.1791933E-03 (-0.4162197E-05)
number of electron 674.0000014 magnetization -0.0309412
augmentation part 200.1831617 magnetization -0.0436329
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.185873 electrons x Angstroem
Tr[quadrupol] -14399.685157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction -11.129855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14420E-01 rms(broyden)= 0.14420E-01
rms(prec ) = 0.17301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
7.9669 3.2129 1.6261 1.6261 1.9727 1.9727 1.7206 1.7206 1.2363 1.2363
1.0844 1.0844 0.9102 0.9102 0.7423 0.7423 0.7523 0.6615 0.6615 0.5601
0.4655 0.4655 0.1524 0.1524 0.3595 0.1691 0.1708 0.1708 0.1825 0.1769
0.2029 0.3459 0.3257 0.2935 0.2935 0.3117 0.2953 0.2405 0.2464 0.2627
0.2595 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.52131691
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399071.13718624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06749344
PAW double counting = 61564.02893728 -59942.80540234
entropy T*S EENTRO = 0.00116530
eigenvalues EBANDS = -2500.65594832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62510755 eV
energy without entropy = -417.62627285 energy(sigma->0) = -417.62549598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8403
total energy-change (2. order) : 0.1426979E-02 (-0.7501704E-05)
number of electron 674.0000014 magnetization -0.0574515
augmentation part 200.1831785 magnetization -0.0497429
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.194564 electrons x Angstroem
Tr[quadrupol] -14399.796458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction -11.069751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13857E-01 rms(broyden)= 0.13857E-01
rms(prec ) = 0.16445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
7.9566 3.2382 1.6417 1.6417 1.9905 1.9905 1.8952 1.8015 1.2207 1.2207
1.0991 1.0991 0.9110 0.8689 0.8689 0.7738 0.7738 0.6676 0.6676 0.5317
0.5317 0.4684 0.3607 0.3607 0.1026 0.3599 0.3412 0.1817 0.1817 0.1669
0.1711 0.1711 0.1805 0.2122 0.3258 0.3092 0.2956 0.2752 0.2752 0.2404
0.2464 0.2549 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58132344
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399073.05978227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06306816
PAW double counting = 61563.33386664 -59942.11662903
entropy T*S EENTRO = 0.00115101
eigenvalues EBANDS = -2498.78119494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62368057 eV
energy without entropy = -417.62483158 energy(sigma->0) = -417.62406424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7373
total energy-change (2. order) : 0.1141373E-02 (-0.3710505E-05)
number of electron 674.0000014 magnetization -0.0533725
augmentation part 200.1822734 magnetization -0.0390639
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.200665 electrons x Angstroem
Tr[quadrupol] -14399.854066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001178 eV
added-field ion interaction -11.416840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13215E-01 rms(broyden)= 0.13215E-01
rms(prec ) = 0.15592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
7.9567 3.2652 1.6758 1.6758 1.9615 1.9615 1.9362 1.9362 1.1828 1.1828
1.0755 1.0755 1.1008 1.1008 0.9311 0.7784 0.7784 0.7111 0.6776 0.5850
0.5522 0.5522 0.5020 0.4332 0.1069 0.3673 0.3569 0.1642 0.1689 0.1689
0.1711 0.1835 0.2001 0.2001 0.3171 0.3058 0.3058 0.2983 0.2769 0.2608
0.2563 0.2563 0.2462 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23416420
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399074.49804198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06118983
PAW double counting = 61563.20698716 -59941.99268260
entropy T*S EENTRO = 0.00116485
eigenvalues EBANDS = -2496.98983707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62253920 eV
energy without entropy = -417.62370405 energy(sigma->0) = -417.62292749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7672
total energy-change (2. order) : 0.9025623E-03 (-0.4527085E-05)
number of electron 674.0000014 magnetization 0.0268087
augmentation part 200.1807974 magnetization 0.0412095
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.208005 electrons x Angstroem
Tr[quadrupol] -14399.931197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction -11.834436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11931E-01 rms(broyden)= 0.11931E-01
rms(prec ) = 0.14131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
7.5714 3.1936 2.6985 2.3208 2.3208 1.7647 1.1751 1.1751 1.2225 0.8716
0.8716 0.9040 0.9040 0.8003 0.8003 0.7903 0.7903 0.6054 0.6009 0.5315
0.4783 0.3888 0.1374 0.1669 0.1669 0.1684 0.1725 0.1725 0.3540 0.3238
0.3107 0.3107 0.3060 0.3060 0.2402 0.2421 0.2536 0.2536 0.2660 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81648067
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399076.53133518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06086992
PAW double counting = 61563.26737014 -59942.05482721
entropy T*S EENTRO = 0.00115212
eigenvalues EBANDS = -2494.53586352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62163664 eV
energy without entropy = -417.62278876 energy(sigma->0) = -417.62202068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) : 0.1616863E-02 (-0.2708724E-04)
number of electron 674.0000014 magnetization -0.0064551
augmentation part 200.1763905 magnetization -0.0086960
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.226136 electrons x Angstroem
Tr[quadrupol] -14400.124847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction -12.866011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85350E-02 rms(broyden)= 0.85342E-02
rms(prec ) = 0.10263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
7.7688 3.7835 2.6446 2.6446 2.1809 1.7506 1.1666 1.1666 1.2252 0.8510
0.8510 0.9340 0.9340 0.8253 0.8253 0.7758 0.7758 0.6046 0.5888 0.5888
0.4820 0.1170 0.3746 0.3746 0.3196 0.3196 0.3460 0.1687 0.1708 0.1708
0.1724 0.2076 0.3220 0.3050 0.2963 0.2301 0.2692 0.2606 0.2553 0.2463
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.78467532
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399081.80521852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06173450
PAW double counting = 61563.60530455 -59942.39424715
entropy T*S EENTRO = 0.00111698
eigenvalues EBANDS = -2488.22790187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62001978 eV
energy without entropy = -417.62113675 energy(sigma->0) = -417.62039210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7557
total energy-change (2. order) : 0.4425868E-03 (-0.4383201E-05)
number of electron 674.0000014 magnetization -0.0070212
augmentation part 200.1757471 magnetization -0.0023518
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.233632 electrons x Angstroem
Tr[quadrupol] -14400.238550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001597 eV
added-field ion interaction -12.595449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77607E-02 rms(broyden)= 0.77604E-02
rms(prec ) = 0.92487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
7.9290 4.1211 2.8012 2.8012 2.0360 1.7313 1.2132 1.2132 1.3405 0.8676
0.8676 0.9816 0.9490 0.8722 0.7326 0.7326 0.6834 0.6375 0.6375 0.6280
0.5086 0.4961 0.1061 0.4355 0.3351 0.3351 0.3563 0.1676 0.1701 0.1701
0.1720 0.2157 0.3274 0.2951 0.3018 0.3136 0.2617 0.2617 0.2557 0.2509
0.2368 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05513693
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399083.70648290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05932692
PAW double counting = 61562.81785674 -59941.60545078
entropy T*S EENTRO = 0.00110854
eigenvalues EBANDS = -2486.59558905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61957719 eV
energy without entropy = -417.62068573 energy(sigma->0) = -417.61994670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9153
total energy-change (2. order) : 0.5410980E-03 (-0.1268092E-04)
number of electron 674.0000014 magnetization -0.0009276
augmentation part 200.1737275 magnetization 0.0044758
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.247168 electrons x Angstroem
Tr[quadrupol] -14400.422410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001787 eV
added-field ion interaction -12.587728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62339E-02 rms(broyden)= 0.62332E-02
rms(prec ) = 0.73221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
8.4121 4.1354 2.8331 2.8331 1.9864 1.7220 1.7220 1.1690 1.1690 0.8543
0.8543 1.0848 0.9285 0.9240 0.7105 0.7105 0.7176 0.7176 0.6554 0.6554
0.6062 0.4945 0.4596 0.0992 0.4065 0.3554 0.3373 0.3373 0.1679 0.1703
0.1703 0.1720 0.2087 0.3280 0.3018 0.3018 0.2804 0.2622 0.2384 0.2559
0.2441 0.2514 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.06266689
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399087.35427507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05661444
PAW double counting = 61562.10817630 -59940.89436929
entropy T*S EENTRO = 0.00110729
eigenvalues EBANDS = -2482.95347307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61903609 eV
energy without entropy = -417.62014338 energy(sigma->0) = -417.61940519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9158
total energy-change (2. order) : 0.3196677E-04 (-0.1255394E-04)
number of electron 674.0000014 magnetization 0.0023112
augmentation part 200.1714593 magnetization 0.0070558
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.260239 electrons x Angstroem
Tr[quadrupol] -14400.606988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction -12.476920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43319E-02 rms(broyden)= 0.43307E-02
rms(prec ) = 0.50366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
8.4378 4.5359 3.0229 3.0229 2.0612 2.0612 1.6995 1.1458 1.1458 0.8292
0.8292 1.0627 1.0566 0.7673 0.7673 0.9043 0.8032 0.8032 0.6379 0.6379
0.6181 0.5300 0.0989 0.4544 0.4544 0.1681 0.1703 0.1703 0.1720 0.1982
0.3603 0.3603 0.3537 0.3251 0.3117 0.3117 0.2961 0.2824 0.2357 0.2598
0.2585 0.2438 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.17328119
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399090.88404215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05320147
PAW double counting = 61561.80872703 -59940.59411596
entropy T*S EENTRO = 0.00109930
eigenvalues EBANDS = -2479.53167141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61900412 eV
energy without entropy = -417.62010342 energy(sigma->0) = -417.61937056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.4988202E-03 (-0.1007893E-04)
number of electron 674.0000014 magnetization 0.0094950
augmentation part 200.1694333 magnetization 0.0133985
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.271384 electrons x Angstroem
Tr[quadrupol] -14400.770302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002155 eV
added-field ion interaction -12.201567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25430E-02 rms(broyden)= 0.25412E-02
rms(prec ) = 0.29387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
8.3810 2.6966 2.5751 1.9461 1.8670 1.4923 1.4923 0.9849 0.9849 1.1816
1.1816 1.0280 1.0280 0.8994 0.8150 0.8150 0.7246 0.6067 0.6067 0.5087
0.5087 0.4809 0.1049 0.4082 0.3618 0.3562 0.1694 0.1694 0.1715 0.3271
0.2122 0.3023 0.2965 0.2240 0.2778 0.2649 0.2603 0.2445 0.2457 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44846063
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399093.73201861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04930226
PAW double counting = 61561.42512469 -59940.20703265
entropy T*S EENTRO = 0.00109309
eigenvalues EBANDS = -2476.95894877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61950294 eV
energy without entropy = -417.62059604 energy(sigma->0) = -417.61986731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9399
total energy-change (2. order) :-0.3742585E-04 (-0.1370390E-04)
number of electron 674.0000014 magnetization 0.0073871
augmentation part 200.1672013 magnetization 0.0092145
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.284215 electrons x Angstroem
Tr[quadrupol] -14400.656273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002363 eV
added-field ion interaction -17.866435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14063E-02 rms(broyden)= 0.14024E-02
rms(prec ) = 0.15399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
8.3941 2.8950 2.5313 2.0378 1.8561 1.4935 1.4935 1.3470 1.0007 1.0007
1.1853 1.0510 1.0510 0.8806 0.8756 0.8756 0.7113 0.6154 0.6154 0.5001
0.5001 0.5016 0.1048 0.4086 0.3701 0.3581 0.1693 0.1693 0.1716 0.1969
0.3269 0.2240 0.3024 0.2985 0.2892 0.2743 0.2649 0.2607 0.2443 0.2458
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.78338381
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.96876358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04562800
PAW double counting = 61561.10414201 -59939.88380246
entropy T*S EENTRO = 0.00108505
eigenvalues EBANDS = -2468.05572961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61954037 eV
energy without entropy = -417.62062542 energy(sigma->0) = -417.61990205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6969
total energy-change (2. order) :-0.3000462E-03 (-0.1397553E-05)
number of electron 674.0000014 magnetization 0.0033491
augmentation part 200.1672464 magnetization 0.0050705
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.284153 electrons x Angstroem
Tr[quadrupol] -14400.613634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002362 eV
added-field ion interaction -18.710342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80546E-03 rms(broyden)= 0.80471E-03
rms(prec ) = 0.87278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
8.3984 3.2561 2.6024 2.0040 1.8651 1.5000 1.5000 1.5366 1.1805 1.1386
1.1386 0.9739 0.9739 0.9037 0.9037 0.8675 0.7085 0.6825 0.5999 0.5148
0.5148 0.5025 0.4667 0.1049 0.3971 0.3601 0.3581 0.1760 0.1692 0.1692
0.1716 0.3259 0.2240 0.3024 0.2972 0.2778 0.2658 0.2442 0.2459 0.2475
0.2568 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.93947853
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.83612321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04441938
PAW double counting = 61561.21281029 -59939.99290666
entropy T*S EENTRO = 0.00110270
eigenvalues EBANDS = -2467.34313786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61984042 eV
energy without entropy = -417.62094312 energy(sigma->0) = -417.62020798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6278
total energy-change (2. order) :-0.1977442E-03 (-0.8626466E-06)
number of electron 674.0000014 magnetization 0.0026683
augmentation part 200.1673706 magnetization 0.0046670
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.284649 electrons x Angstroem
Tr[quadrupol] -14400.618624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction -18.743007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65099E-03 rms(broyden)= 0.65043E-03
rms(prec ) = 0.70675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
8.4003 3.6210 2.6052 1.9283 1.9283 1.5301 1.5301 1.6936 1.0025 1.0025
1.1779 1.1779 1.1307 0.9269 0.9269 0.8654 0.7412 0.7054 0.6025 0.6025
0.5295 0.5295 0.4847 0.0990 0.4105 0.3754 0.3660 0.1681 0.1681 0.1726
0.1726 0.3249 0.3249 0.3015 0.2954 0.2235 0.2773 0.2655 0.2605 0.2558
0.2445 0.2445 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.90680465
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.84634204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04387598
PAW double counting = 61561.17127179 -59939.95152943
entropy T*S EENTRO = 0.00109689
eigenvalues EBANDS = -2467.29973241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62003816 eV
energy without entropy = -417.62113505 energy(sigma->0) = -417.62040379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.1650865E-03 (-0.5798490E-06)
number of electron 674.0000014 magnetization 0.0045144
augmentation part 200.1673784 magnetization 0.0061852
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.284979 electrons x Angstroem
Tr[quadrupol] -14400.665074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction -17.914433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53410E-03 rms(broyden)= 0.53346E-03
rms(prec ) = 0.59464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
8.4077 3.8159 2.5637 2.0526 2.0526 1.8669 1.5372 1.5372 1.3325 1.1981
0.9928 0.9928 0.9722 0.9722 0.8995 0.8995 0.8495 0.7201 0.6613 0.5926
0.5521 0.5521 0.4737 0.4737 0.0948 0.4052 0.1684 0.1684 0.1726 0.1726
0.3607 0.3678 0.3260 0.2217 0.3063 0.3014 0.2956 0.2748 0.2658 0.2607
0.2447 0.2447 0.2540 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.73537368
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.83142079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04346241
PAW double counting = 61561.21372928 -59939.99424581
entropy T*S EENTRO = 0.00110085
eigenvalues EBANDS = -2468.14271928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62020325 eV
energy without entropy = -417.62130410 energy(sigma->0) = -417.62057020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5411
total energy-change (2. order) :-0.2298177E-03 (-0.5415356E-06)
number of electron 674.0000014 magnetization 0.0018544
augmentation part 200.1673901 magnetization 0.0027544
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.284997 electrons x Angstroem
Tr[quadrupol] -14400.707605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction -17.065233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39040E-03 rms(broyden)= 0.38954E-03
rms(prec ) = 0.41699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
7.2285 4.1007 2.4762 2.3668 1.8060 1.6382 1.6382 1.3012 1.3012 1.2185
1.0797 1.0797 0.8827 0.8827 0.8546 0.7954 0.6539 0.6133 0.6133 0.4963
0.0960 0.4035 0.4035 0.1691 0.1691 0.1751 0.1751 0.3720 0.3516 0.3278
0.2318 0.3068 0.2981 0.2941 0.2809 0.2713 0.2448 0.2588 0.2481 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.58457314
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.71700200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04290811
PAW double counting = 61561.35342233 -59940.13456637
entropy T*S EENTRO = 0.00109777
eigenvalues EBANDS = -2469.10538246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62043307 eV
energy without entropy = -417.62153084 energy(sigma->0) = -417.62079899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) :-0.2796784E-03 (-0.4835911E-06)
number of electron 674.0000014 magnetization 0.0007660
augmentation part 200.1674591 magnetization 0.0018641
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.285451 electrons x Angstroem
Tr[quadrupol] -14400.796189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002384 eV
added-field ion interaction -15.389078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49421E-03 rms(broyden)= 0.49352E-03
rms(prec ) = 0.56062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
7.2285 4.4640 2.6149 2.3609 1.8055 1.6455 1.6455 1.3292 1.3292 1.2203
1.0676 1.0676 0.8961 0.8961 0.8503 0.8012 0.6601 0.6120 0.6120 0.5252
0.0950 0.4128 0.4128 0.1691 0.1691 0.1746 0.1746 0.3924 0.3748 0.3376
0.2232 0.2319 0.3092 0.3069 0.2974 0.2771 0.2771 0.2464 0.2630 0.2566
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.26072039
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.66246843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04217217
PAW double counting = 61561.38264679 -59940.16399620
entropy T*S EENTRO = 0.00110075
eigenvalues EBANDS = -2470.83540463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62071274 eV
energy without entropy = -417.62181350 energy(sigma->0) = -417.62107966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.1248425E-03 (-0.1701629E-06)
number of electron 674.0000014 magnetization -0.0003716
augmentation part 200.1674677 magnetization 0.0007878
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.285654 electrons x Angstroem
Tr[quadrupol] -14400.840865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002387 eV
added-field ion interaction -14.547707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35158E-03 rms(broyden)= 0.35063E-03
rms(prec ) = 0.41576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9676
7.2355 4.8805 2.8814 2.3150 1.8405 1.6517 1.6517 1.4273 1.2817 1.2817
1.0490 0.9904 0.9904 0.9371 0.8370 0.8370 0.7033 0.6183 0.6183 0.5799
0.4825 0.0949 0.4097 0.4025 0.3777 0.3561 0.1692 0.1692 0.1740 0.1740
0.1892 0.3351 0.2319 0.3070 0.2997 0.2963 0.2771 0.2738 0.2602 0.2549
0.2464 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.10208817
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.64675691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04194595
PAW double counting = 61561.40459942 -59940.18604297
entropy T*S EENTRO = 0.00110053
eigenvalues EBANDS = -2471.69228818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62083759 eV
energy without entropy = -417.62193811 energy(sigma->0) = -417.62120443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) :-0.1826238E-03 (-0.1289737E-06)
number of electron 674.0000014 magnetization -0.0008929
augmentation part 200.1674557 magnetization 0.0002859
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.285888 electrons x Angstroem
Tr[quadrupol] -14400.886215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002391 eV
added-field ion interaction -13.706652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26668E-03 rms(broyden)= 0.26542E-03
rms(prec ) = 0.28537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
7.2387 5.0436 3.1028 2.3193 1.8535 1.7034 1.6385 1.6385 1.2971 1.2971
1.0939 1.0939 1.0219 0.9352 0.8519 0.8295 0.7417 0.6755 0.6183 0.6183
0.5120 0.0925 0.4311 0.4007 0.4007 0.3779 0.1682 0.1682 0.1780 0.1760
0.1724 0.3434 0.3298 0.3082 0.2991 0.2963 0.2337 0.2745 0.2703 0.2608
0.2459 0.2536 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.94313915
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.63943277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04168754
PAW double counting = 61561.43717997 -59940.21873987
entropy T*S EENTRO = 0.00110009
eigenvalues EBANDS = -2472.54047073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62102021 eV
energy without entropy = -417.62212030 energy(sigma->0) = -417.62138691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3925
total energy-change (2. order) :-0.2402275E-03 (-0.1166767E-06)
number of electron 674.0000014 magnetization -0.0003558
augmentation part 200.1674352 magnetization 0.0006687
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.285992 electrons x Angstroem
Tr[quadrupol] -14400.929544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002393 eV
added-field ion interaction -12.858338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22633E-03 rms(broyden)= 0.22485E-03
rms(prec ) = 0.24104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
7.4959 5.3953 3.4237 2.3552 2.1674 1.8238 1.6327 1.6327 1.4408 1.2130
1.2130 1.1319 0.9423 0.9196 0.9196 0.8469 0.8241 0.6929 0.6174 0.6174
0.5774 0.5008 0.0815 0.3971 0.3919 0.3825 0.3662 0.1679 0.1679 0.1753
0.1753 0.1716 0.3351 0.3112 0.3046 0.2333 0.2963 0.2909 0.2744 0.2704
0.2608 0.2459 0.2537 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.79145141
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.57705517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04138869
PAW double counting = 61561.45147892 -59940.23280079
entropy T*S EENTRO = 0.00110113
eigenvalues EBANDS = -2473.45134104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62126044 eV
energy without entropy = -417.62236157 energy(sigma->0) = -417.62162748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.1892217E-03 (-0.1117529E-06)
number of electron 674.0000014 magnetization 0.0005533
augmentation part 200.1674176 magnetization 0.0011256
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.286172 electrons x Angstroem
Tr[quadrupol] -14400.972978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction -12.012589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14822E-03 rms(broyden)= 0.14596E-03
rms(prec ) = 0.15714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
6.7449 5.7404 3.3921 2.4187 1.9508 1.9508 1.5476 1.5476 1.3859 1.2210
1.1542 1.0303 0.9743 0.8543 0.7953 0.7953 0.6355 0.6355 0.5630 0.5430
0.5002 0.0937 0.3987 0.3987 0.3581 0.1689 0.1689 0.1748 0.1733 0.3320
0.3139 0.3006 0.2954 0.2842 0.2396 0.2643 0.2643 0.2472 0.2502 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63719742
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.52406889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04106031
PAW double counting = 61561.44599962 -59940.22698177
entropy T*S EENTRO = 0.00109893
eigenvalues EBANDS = -2474.35027169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62144966 eV
energy without entropy = -417.62254859 energy(sigma->0) = -417.62181597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3761
total energy-change (2. order) :-0.9963182E-04 (-0.1065043E-06)
number of electron 674.0000014 magnetization 0.0003988
augmentation part 200.1674253 magnetization 0.0005253
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.286331 electrons x Angstroem
Tr[quadrupol] -14400.973271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002399 eV
added-field ion interaction -12.019256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13149E-03 rms(broyden)= 0.12893E-03
rms(prec ) = 0.15355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
7.8452 6.4400 3.5211 2.4321 1.9705 1.9705 1.5984 1.5984 1.4015 1.1933
1.1933 1.0300 0.9946 0.8753 0.8051 0.8051 0.7130 0.6576 0.5770 0.5330
0.5330 0.0925 0.4019 0.4019 0.3991 0.1688 0.1688 0.1703 0.1754 0.3459
0.3185 0.3153 0.2391 0.2470 0.2500 0.2671 0.2547 0.2618 0.2824 0.2954
0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63052808
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.48973315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04082510
PAW double counting = 61561.43313128 -59940.21391079
entropy T*S EENTRO = 0.00109801
eigenvalues EBANDS = -2474.37800424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62154929 eV
energy without entropy = -417.62264731 energy(sigma->0) = -417.62191530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.5953836E-04 (-0.5449415E-07)
number of electron 674.0000014 magnetization 0.0001922
augmentation part 200.1674403 magnetization 0.0002758
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.286497 electrons x Angstroem
Tr[quadrupol] -14400.974821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002401 eV
added-field ion interaction -12.026244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96967E-04 rms(broyden)= 0.93480E-04
rms(prec ) = 0.10752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
8.4507 6.4442 3.5301 2.4319 1.9938 1.9938 1.6491 1.6491 1.4029 1.1961
1.1961 1.0653 1.0292 0.9208 0.8123 0.8123 0.7481 0.6528 0.5992 0.5398
0.5398 0.0880 0.4358 0.4047 0.4047 0.1749 0.1686 0.1686 0.1701 0.3572
0.3420 0.3176 0.2383 0.2463 0.2496 0.2543 0.2625 0.2649 0.2786 0.3019
0.3019 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62353678
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.49750049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04073865
PAW double counting = 61561.42991294 -59940.21074522
entropy T*S EENTRO = 0.00109910
eigenvalues EBANDS = -2474.36316700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62160883 eV
energy without entropy = -417.62270793 energy(sigma->0) = -417.62197520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2657
total energy-change (2. order) :-0.1911927E-04 (-0.1819222E-07)
number of electron 674.0000014 magnetization 0.0000230
augmentation part 200.1674437 magnetization 0.0001288
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.286580 electrons x Angstroem
Tr[quadrupol] -14400.975445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002403 eV
added-field ion interaction -12.029735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91687E-04 rms(broyden)= 0.87993E-04
rms(prec ) = 0.10304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
9.0385 6.4451 3.7496 2.4321 2.0371 2.0371 1.7015 1.5948 1.4230 1.2512
1.2512 1.1032 1.0329 0.9262 0.8283 0.8283 0.7500 0.6555 0.6555 0.5574
0.5574 0.5070 0.0853 0.4051 0.4051 0.3826 0.1692 0.1692 0.1698 0.1753
0.1910 0.3422 0.3260 0.3108 0.3003 0.2948 0.2800 0.2397 0.2674 0.2622
0.2481 0.2516 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62004491
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.50508541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04071475
PAW double counting = 61561.43037249 -59940.21127033
entropy T*S EENTRO = 0.00109841
eigenvalues EBANDS = -2474.35201919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62162795 eV
energy without entropy = -417.62272636 energy(sigma->0) = -417.62199409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.1932676E-04 (-0.1402195E-07)
number of electron 674.0000014 magnetization 0.0000315
augmentation part 200.1674447 magnetization 0.0001479
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.286684 electrons x Angstroem
Tr[quadrupol] -14401.019181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002404 eV
added-field ion interaction -11.178749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86647E-04 rms(broyden)= 0.82729E-04
rms(prec ) = 0.11201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
9.5359 6.4439 3.8511 2.4432 2.0525 2.0525 1.8420 1.4812 1.4812 1.2876
1.2876 1.1173 1.0616 0.9571 0.8645 0.8220 0.7585 0.7585 0.6576 0.6068
0.5482 0.5274 0.0819 0.4320 0.4320 0.3853 0.1780 0.1685 0.1685 0.1693
0.1736 0.3675 0.3492 0.3130 0.3050 0.3050 0.2969 0.2390 0.2799 0.2693
0.2606 0.2485 0.2519 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47102909
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.51040758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04069491
PAW double counting = 61561.42719207 -59940.20811348
entropy T*S EENTRO = 0.00109873
eigenvalues EBANDS = -2475.19765743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62164728 eV
energy without entropy = -417.62274600 energy(sigma->0) = -417.62201352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2668
total energy-change (2. order) :-0.1386530E-04 (-0.1644820E-07)
number of electron 674.0000014 magnetization -0.0000934
augmentation part 200.1674491 magnetization -0.0000166
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.286747 electrons x Angstroem
Tr[quadrupol] -14401.062770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002406 eV
added-field ion interaction -10.325655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57492E-04 rms(broyden)= 0.51400E-04
rms(prec ) = 0.70136E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
9.9027 5.9959 3.5248 2.5624 2.0889 1.8311 1.8311 1.4404 1.2476 1.2476
1.2188 1.0132 0.9911 0.8922 0.8521 0.7279 0.6099 0.6099 0.5650 0.5172
0.0874 0.4289 0.3996 0.3695 0.3595 0.3416 0.1791 0.1675 0.1695 0.1723
0.1723 0.3074 0.2949 0.2949 0.2868 0.2728 0.2454 0.2597 0.2510 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32412142
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.51430616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04071856
PAW double counting = 61561.42942160 -59940.21037404
entropy T*S EENTRO = 0.00109858
eigenvalues EBANDS = -2476.04685751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62166114 eV
energy without entropy = -417.62275972 energy(sigma->0) = -417.62202733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2781
total energy-change (2. order) :-0.9145297E-05 (-0.2148353E-07)
number of electron 674.0000014 magnetization -0.0000934
augmentation part 200.1674491 magnetization -0.0000166
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.286841 electrons x Angstroem
Tr[quadrupol] -14401.236675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002407 eV
added-field ion interaction -6.905715 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74406061
Ewald energy TEWEN = 349134.40388310
-Hartree energ DENC = -399096.52102470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04073723
PAW double counting = 61561.42663105 -59940.20755032
entropy T*S EENTRO = 0.00109850
eigenvalues EBANDS = -2479.46013907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62167029 eV
energy without entropy = -417.62276878 energy(sigma->0) = -417.62203645
--------------------------------------------------------------------------------------------------------
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 -73.7348 2 -73.7347 3 -73.7379 4 -73.7271 5 -73.7242
6 -73.7098 7 -73.7279 8 -73.7232 9 -73.7134 10 -73.7242
11 -73.7274 12 -73.7278 13 -73.7123 14 -73.7238 15 -73.7248
16 -73.7007 17 -74.2737 18 -74.2669 19 -74.2838 20 -74.2775
21 -74.2721 22 -74.2771 23 -74.2691 24 -74.2467 25 -74.2697
26 -74.2754 27 -74.2718 28 -74.2477 29 -74.2831 30 -74.2769
31 -74.2425 32 -74.2782 33 -74.2950 34 -74.2864 35 -74.3045
36 -74.2874 37 -74.2798 38 -74.2880 39 -74.2867 40 -74.2797
41 -74.2803 42 -74.2929 43 -74.2866 44 -74.2843 45 -74.2798
46 -74.2890 47 -74.2811 48 -74.2747 49 -73.8426 50 -73.7470
51 -74.0905 52 -73.7557 53 -73.7471 54 -73.7760 55 -73.7474
56 -73.7905 57 -73.7529 58 -73.7548 59 -73.7709 60 -73.7828
61 -73.7856 62 -73.7650 63 -73.7925 64 -73.7840 65 -40.6492
66 -40.2327 67 -39.5277 68 -40.5666 69 -77.4138 70 -76.9210
71 -76.3341 72 -76.8449 73 -95.0346
E-fermi : -0.1012 XC(G=0): -5.1739 alpha+bet : -5.3941
Fermi energy: -0.1011763064
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.61758
E6 (eV) : -19.8748
E8 (eV) : -17.7428
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384764.28699384085.66638************ -176.64894 234.07039 110.56281
Hartree395041.62022394480.26544************ -66.05558 181.20623 156.56344
E(xc) -2989.97654 -2990.65890 -3009.87144 -0.44021 0.14359 -0.30820
Local ************************797955.72168 219.76201 -409.42707 -271.99391
n-local 307.78959 309.36190 243.99859 -0.48728 0.04078 -0.47524
augment 3335.69334 3337.29122 3450.55390 1.07625 -0.73338 0.31512
Kinetic 9849.50810 9854.50075 10171.35642 20.68748 -3.79383 7.20896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.58574 -39.52910 -26.56326 -0.00009 -0.02122 -0.03259
-------------------------------------------------------------------------------------
Total -68.26431 -67.07282 -2.25547 -2.10636 1.48548 1.84040
in kB -35.36480 -34.74754 -1.16846 -1.09121 0.76956 0.95343
external pressure = -23.76 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.391E+02 0.650E+01 -.260E+04 -.395E+02 -.649E+01 0.260E+04 0.363E+00 -.174E-01 0.108E+01 0.124E-03 0.897E-04 -.750E-03
-.568E+01 0.163E+02 -.263E+04 0.566E+01 -.163E+02 0.263E+04 0.242E-01 0.702E-02 0.974E+00 -.140E-03 -.704E-05 -.713E-03
-.540E+02 0.990E+01 -.259E+04 0.541E+02 -.988E+01 0.258E+04 -.286E-01 -.139E-01 0.831E+00 0.130E-03 -.539E-04 -.765E-03
-.546E+01 0.404E+01 -.263E+04 0.545E+01 -.411E+01 0.263E+04 0.601E-02 0.691E-01 0.988E+00 0.249E-03 0.958E-05 -.635E-03
-.462E+02 -.576E+02 -.258E+04 0.462E+02 0.576E+02 0.258E+04 0.294E-01 0.664E-01 0.508E+00 0.140E-03 0.880E-04 -.778E-03
-.584E+00 -.311E+02 -.262E+04 0.620E+00 0.311E+02 0.262E+04 -.359E-01 0.355E-01 0.972E+00 -.861E-04 -.298E-05 -.742E-03
-.973E+01 -.206E+02 -.263E+04 0.969E+01 0.206E+02 0.263E+04 0.367E-01 0.302E-02 0.981E+00 0.143E-03 0.116E-03 -.670E-03
-.504E+02 0.848E+02 -.290E+03 0.538E+02 -.899E+02 0.290E+03 -.398E+01 0.625E+01 -.143E+00 0.650E-05 -.470E-04 0.129E-03
-.505E+02 -.636E+02 -.266E+03 0.533E+02 0.672E+02 0.264E+03 -.364E+01 -.492E+01 0.276E+01 0.609E-05 0.610E-05 0.120E-03
-.303E+02 -.721E+00 -.318E+03 0.366E+02 0.110E+01 0.319E+03 -.648E+01 -.487E+00 -.175E+01 -.180E-04 -.146E-04 0.120E-03
0.554E+02 -.781E+02 -.327E+03 -.594E+02 0.857E+02 0.329E+03 0.376E+01 -.734E+01 -.176E+01 -.306E-04 0.136E-04 0.124E-03
-.107E+02 0.223E+02 -.173E+04 -.206E+02 -.161E+02 0.175E+04 0.331E+02 -.613E+01 -.133E+02 -.498E-04 -.122E-03 0.762E-03
0.145E+03 0.658E+02 -.187E+04 -.161E+03 -.104E+03 0.186E+04 0.153E+02 0.377E+02 0.594E+01 -.152E-03 -.600E-04 0.697E-03
-.298E+03 0.196E+02 -.139E+04 0.340E+03 -.177E+02 0.138E+04 -.435E+02 -.285E+01 0.160E+02 0.952E-04 -.110E-03 0.466E-03
0.137E+03 -.256E+03 -.138E+04 -.159E+03 0.304E+03 0.139E+04 0.205E+02 -.470E+02 -.713E+01 -.135E-03 0.322E-04 0.409E-03
0.819E+02 0.225E+03 -.145E+04 -.846E+02 -.228E+03 0.145E+04 0.598E+01 0.381E+01 -.301E+01 -.614E-04 -.135E-03 0.470E-03
-----------------------------------------------------------------------------------------------
-.209E+02 0.208E+02 0.442E+01 0.568E-13 0.853E-13 0.159E-11 0.209E+02 -.208E+02 -.430E+01 -.338E-03 -.443E-03 -.124E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08729 6.40261 29.02418 -0.002399 0.004204 0.128962
9.70218 8.80154 29.02396 -0.000364 -0.002688 0.123360
8.31717 6.40253 29.02465 0.003556 0.007142 0.127520
6.93035 8.80250 29.02030 -0.004240 0.004919 0.115006
12.47245 4.00063 29.02457 0.016339 0.005050 0.161265
11.08494 1.59975 29.01966 0.027557 0.021299 0.135652
9.70201 4.00103 29.02043 0.003801 -0.005469 0.123089
2.77152 1.60067 29.02431 0.007479 0.016697 0.150761
15.24549 8.80529 29.02094 -0.001183 -0.021397 0.131573
13.85935 6.40404 29.02475 -0.000574 -0.019883 0.164334
12.47417 8.80267 29.02060 0.003334 0.002274 0.129891
5.54496 6.40362 29.02532 -0.004247 -0.010642 0.153076
8.31901 1.59981 29.02000 -0.019313 0.014241 0.131481
6.93225 4.00107 29.02513 -0.015748 0.005615 0.146967
5.54623 1.59999 29.02470 -0.017972 0.012125 0.157624
4.15862 4.00160 29.02151 -0.008380 0.000250 0.166074
12.47328 7.19800 2.28601 0.021371 0.014481 -0.279551
11.09034 4.80239 2.28496 -0.000239 -0.028714 -0.283708
9.70266 7.20045 2.29280 0.005519 0.002960 -0.295963
2.77960 4.79500 2.30218 -0.056410 0.049627 -0.358132
11.08561 9.60125 2.28521 0.020944 0.003410 -0.279881
4.15584 2.40753 2.29933 0.028290 -0.074565 -0.345873
2.77569 0.00072 2.28362 -0.014228 0.004279 -0.280878
1.39946 2.40689 2.29367 -0.058889 -0.033750 -0.321943
8.31731 4.80325 2.28403 -0.011473 -0.038740 -0.273442
6.93256 7.20106 2.28487 -0.023993 -0.004145 -0.259908
5.53701 4.79649 2.29683 0.077012 0.033061 -0.343914
4.15854 7.19032 2.28953 0.004005 0.050242 -0.295815
9.70531 2.39683 2.28485 -0.008523 0.048490 -0.265553
8.31875 0.00197 2.28511 -0.028906 -0.025994 -0.280770
6.92140 2.40431 2.28844 0.043208 -0.012423 -0.299218
11.08794 0.00245 2.28341 0.034503 -0.022916 -0.281529
5.53610 3.19907 4.53832 0.032831 -0.013645 0.179975
4.16131 5.58861 4.54527 0.010448 0.039359 0.184674
2.78588 3.20219 4.55155 -0.028205 -0.026425 0.188193
12.47513 5.59669 4.52839 -0.021086 0.010519 0.147784
6.93664 0.79745 4.52219 0.007875 -0.006868 0.100405
11.09336 7.99739 4.52528 0.002340 0.003268 0.111739
4.16049 0.79272 4.52595 -0.002856 -0.024477 0.135398
13.86540 7.99735 4.52154 0.002277 0.009017 0.092379
9.70409 5.59252 4.52869 -0.006560 -0.004541 0.120429
8.32188 3.18990 4.51710 -0.011186 0.008537 0.092951
6.93441 5.59886 4.52352 0.025638 0.012653 0.119521
11.09289 3.19329 4.52204 -0.012201 -0.000262 0.107679
8.31592 7.99707 4.52688 -0.008876 -0.003882 0.110589
1.38686 0.79812 4.52090 -0.002037 -0.015170 0.104364
5.54289 7.99986 4.51978 0.005476 0.003311 0.081615
9.70505 0.79549 4.53176 0.001665 -0.005560 0.090719
6.95783 3.98775 6.78481 -0.000063 -0.035701 -0.080114
5.55718 1.56743 6.81121 0.002826 -0.022382 0.019730
4.16315 3.98059 6.86346 -0.058423 0.016901 0.141011
8.32448 1.58564 6.83058 -0.004921 -0.017408 0.033396
5.55978 6.40548 6.81159 -0.024619 0.034260 0.016166
15.25018 8.79204 6.82272 -0.002393 -0.006893 0.031048
13.85376 6.40292 6.81701 0.001300 0.008868 0.028575
12.47973 8.78775 6.81951 0.000750 0.005072 0.031533
2.76887 1.56865 6.81293 -0.005159 -0.004606 0.032305
12.45862 3.99077 6.81621 -0.012665 -0.001050 0.026068
11.08977 1.58705 6.82262 0.004459 0.004196 0.035401
9.70892 3.98859 6.82477 0.028213 0.002803 0.035165
9.70609 8.78268 6.82074 -0.003620 0.000081 0.024126
8.32391 6.39014 6.83603 0.009749 0.015780 0.049846
6.93449 8.78803 6.81891 -0.000764 0.000199 0.026923
11.08828 6.39079 6.82330 -0.000330 -0.002256 0.022919
7.22923 3.36156 9.61551 -0.561492 1.169150 -0.253680
7.25077 4.94048 9.17244 -0.849964 -1.303553 0.588955
5.16220 4.13874 9.38370 -0.131992 -0.110889 -0.307230
3.77509 4.89212 9.32875 -0.269327 0.242219 0.018448
6.67155 4.20208 9.60450 1.758367 0.087804 -0.237969
4.18731 4.03693 9.12206 -0.102012 -0.155678 0.011573
8.46257 4.53476 11.75350 -1.864131 -0.877319 0.996952
6.48243 5.74996 12.46352 -1.225331 0.880342 0.458473
7.05420 4.45595 12.26684 3.296158 0.085184 -1.218592
-----------------------------------------------------------------------------------
total drift: -0.000230 -0.000037 0.000056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2392509143 eV
energy without entropy= -455.2403494105 energy(sigma->0) = -455.23961708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.212 7.201 7.787
2 0.374 0.212 7.201 7.788
3 0.375 0.212 7.201 7.788
4 0.374 0.211 7.202 7.788
5 0.374 0.211 7.202 7.786
6 0.374 0.211 7.204 7.789
7 0.374 0.211 7.202 7.787
8 0.374 0.211 7.202 7.787
9 0.374 0.211 7.203 7.789
10 0.374 0.211 7.202 7.786
11 0.374 0.211 7.202 7.787
12 0.374 0.211 7.202 7.787
13 0.374 0.211 7.203 7.789
14 0.374 0.211 7.202 7.787
15 0.374 0.211 7.202 7.787
16 0.374 0.210 7.202 7.787
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.274 7.196 7.836
20 0.366 0.274 7.197 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.198 7.838
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.201 7.838
25 0.365 0.273 7.197 7.835
26 0.366 0.273 7.197 7.835
27 0.366 0.274 7.198 7.837
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.833
30 0.365 0.272 7.196 7.833
31 0.365 0.272 7.201 7.837
32 0.365 0.273 7.196 7.833
33 0.368 0.278 7.198 7.844
34 0.367 0.277 7.198 7.842
35 0.368 0.278 7.196 7.841
36 0.367 0.276 7.199 7.842
37 0.367 0.275 7.200 7.841
38 0.366 0.275 7.199 7.840
39 0.367 0.276 7.199 7.842
40 0.367 0.275 7.200 7.842
41 0.366 0.274 7.200 7.840
42 0.367 0.276 7.198 7.842
43 0.367 0.276 7.199 7.842
44 0.367 0.276 7.199 7.842
45 0.366 0.274 7.200 7.841
46 0.367 0.276 7.199 7.841
47 0.367 0.276 7.200 7.842
48 0.367 0.276 7.200 7.843
49 0.375 0.224 7.214 7.813
50 0.375 0.214 7.211 7.801
51 0.356 0.240 7.168 7.763
52 0.376 0.216 7.205 7.797
53 0.376 0.215 7.213 7.805
54 0.376 0.216 7.201 7.794
55 0.376 0.215 7.211 7.802
56 0.377 0.217 7.200 7.794
57 0.375 0.213 7.209 7.797
58 0.375 0.214 7.209 7.798
59 0.376 0.216 7.202 7.794
60 0.376 0.218 7.202 7.796
61 0.377 0.217 7.201 7.794
62 0.377 0.218 7.204 7.799
63 0.377 0.217 7.200 7.794
64 0.377 0.216 7.201 7.794
65 1.119 0.570 0.321 2.010
66 1.079 0.555 0.301 1.936
67 1.137 0.771 0.342 2.250
68 1.181 0.635 0.356 2.172
69 0.147 0.639 0.000 0.786
70 0.147 0.640 0.000 0.787
71 0.155 0.618 0.000 0.773
72 0.155 0.626 0.000 0.781
73 0.522 0.697 0.103 1.322
--------------------------------------------------
tot 29.34 21.39 462.25 512.98
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): 8186.802
User time (sec): 6617.367
System time (sec): 1569.435
Elapsed time (sec): 8202.153
Maximum memory used (kb): 218820.
Average memory used (kb): N/A
Minor page faults: 228043
Major page faults: 0
Voluntary context switches: 4284