iterations/neb1_max1_image05_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 07:21:19
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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 26 2.80 32 2.80
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.75 24 2.76 39 2.76 31 2.76 20 2.76 27 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 39 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 41 2.77 27 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.75 34 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.77 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.81
38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 35 2.77 37 2.77 21 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.161 0.416 0.238- 68 2.72 67 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.77 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.82
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.515 0.365 0.318- 69 0.98 66 1.56 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.41 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.41 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72
69 0.419 0.442 0.324- 65 0.98 66 0.99
70 0.159 0.460 0.318- 68 0.98 67 0.99
71 0.564 0.449 0.405-
72 0.305 0.578 0.415-
73 0.435 0.447 0.413-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663975580 0.665105930 0.999894600
0.414200600 0.914884210 0.999790290
0.414177220 0.665161120 0.999832130
0.164026280 0.915186050 0.999627990
0.914188800 0.414958080 0.000220420
0.914075970 0.165163520 0.999871040
0.664277110 0.414904000 0.999756550
0.164127440 0.165205630 0.000299970
0.913860910 0.915221120 0.999630450
0.913937400 0.665019300 0.999962290
0.664100910 0.914959840 0.999744020
0.163970850 0.665127730 0.999786680
0.664315120 0.164819470 0.999820300
0.414186920 0.414839520 0.999781340
0.414105210 0.164854620 0.000148490
0.164025660 0.414855020 0.000212560
0.747659780 0.748010360 0.078851450
0.747817620 0.498227790 0.078890030
0.497763090 0.748137970 0.078942990
0.998100110 0.497982770 0.079436860
0.497582650 0.998078560 0.078897710
0.247585860 0.248709010 0.079676350
0.247832160 0.998424730 0.078791140
0.998458980 0.248856230 0.079429620
0.497797340 0.498065370 0.078534710
0.247600180 0.748434390 0.078519330
0.247573820 0.498106400 0.078859970
0.997642790 0.747964250 0.078604550
0.747920210 0.248267500 0.078827680
0.747459310 0.998438470 0.078782470
0.497070970 0.248373480 0.078855600
0.997515760 0.998887460 0.078577770
0.329953980 0.331869750 0.157134110
0.081161840 0.581434220 0.156928670
0.082128730 0.332318490 0.158397340
0.830984680 0.581193100 0.156818790
0.580993190 0.081642290 0.156618360
0.581360390 0.831321190 0.156618500
0.331113440 0.081025950 0.156936900
0.831119650 0.831944270 0.156255900
0.581624030 0.580772730 0.156542560
0.581818330 0.330651020 0.156033610
0.331246290 0.582206850 0.155868020
0.832148260 0.330891950 0.156601800
0.330725920 0.831945020 0.156346170
0.081110400 0.082111210 0.156672950
0.080268850 0.832791420 0.155818450
0.831281750 0.081735120 0.156630460
0.414610010 0.414524730 0.233360420
0.415292720 0.162701130 0.235839640
0.161461820 0.415691480 0.238086100
0.665022630 0.163901720 0.235997040
0.163766120 0.667843240 0.234350900
0.914238290 0.915221830 0.235692860
0.911939190 0.666911650 0.235377420
0.664442290 0.914580860 0.235830420
0.164703780 0.162989040 0.236448280
0.912448350 0.414781130 0.236334950
0.914564330 0.164339100 0.236033810
0.665344400 0.414372560 0.235579910
0.414770620 0.914167000 0.235947110
0.415164820 0.665490410 0.235562550
0.164664560 0.914846280 0.235597110
0.664160090 0.664720160 0.235992480
0.514520650 0.364864640 0.318052510
0.422075690 0.526082430 0.314142990
0.251334890 0.453739280 0.320989790
0.091211720 0.560237350 0.318546710
0.419330940 0.441705450 0.323826030
0.159169670 0.459833810 0.317839290
0.563900050 0.448524880 0.404647900
0.304899850 0.578268060 0.415256110
0.435154360 0.446896700 0.413369120
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)
0.030065514 -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 13.205631 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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)
0.66397558 0.66510593 0.99989460
0.41420060 0.91488421 0.99979029
0.41417722 0.66516112 0.99983213
0.16402628 0.91518605 0.99962799
0.91418880 0.41495808 0.00022042
0.91407597 0.16516352 0.99987104
0.66427711 0.41490400 0.99975655
0.16412744 0.16520563 0.00029997
0.91386091 0.91522112 0.99963045
0.91393740 0.66501930 0.99996229
0.66410091 0.91495984 0.99974402
0.16397085 0.66512773 0.99978668
0.66431512 0.16481947 0.99982030
0.41418692 0.41483952 0.99978134
0.41410521 0.16485462 0.00014849
0.16402566 0.41485502 0.00021256
0.74765978 0.74801036 0.07885145
0.74781762 0.49822779 0.07889003
0.49776309 0.74813797 0.07894299
0.99810011 0.49798277 0.07943686
0.49758265 0.99807856 0.07889771
0.24758586 0.24870901 0.07967635
0.24783216 0.99842473 0.07879114
0.99845898 0.24885623 0.07942962
0.49779734 0.49806537 0.07853471
0.24760018 0.74843439 0.07851933
0.24757382 0.49810640 0.07885997
0.99764279 0.74796425 0.07860455
0.74792021 0.24826750 0.07882768
0.74745931 0.99843847 0.07878247
0.49707097 0.24837348 0.07885560
0.99751576 0.99888746 0.07857777
0.32995398 0.33186975 0.15713411
0.08116184 0.58143422 0.15692867
0.08212873 0.33231849 0.15839734
0.83098468 0.58119310 0.15681879
0.58099319 0.08164229 0.15661836
0.58136039 0.83132119 0.15661850
0.33111344 0.08102595 0.15693690
0.83111965 0.83194427 0.15625590
0.58162403 0.58077273 0.15654256
0.58181833 0.33065102 0.15603361
0.33124629 0.58220685 0.15586802
0.83214826 0.33089195 0.15660180
0.33072592 0.83194502 0.15634617
0.08111040 0.08211121 0.15667295
0.08026885 0.83279142 0.15581845
0.83128175 0.08173512 0.15663046
0.41461001 0.41452473 0.23336042
0.41529272 0.16270113 0.23583964
0.16146182 0.41569148 0.23808610
0.66502263 0.16390172 0.23599704
0.16376612 0.66784324 0.23435090
0.91423829 0.91522183 0.23569286
0.91193919 0.66691165 0.23537742
0.66444229 0.91458086 0.23583042
0.16470378 0.16298904 0.23644828
0.91244835 0.41478113 0.23633495
0.91456433 0.16433910 0.23603381
0.66534440 0.41437256 0.23557991
0.41477062 0.91416700 0.23594711
0.41516482 0.66549041 0.23556255
0.16466456 0.91484628 0.23559711
0.66416009 0.66472016 0.23599248
0.51452065 0.36486464 0.31805251
0.42207569 0.52608243 0.31414299
0.25133489 0.45373928 0.32098979
0.09121172 0.56023735 0.31854671
0.41933094 0.44170545 0.32382603
0.15916967 0.45983381 0.31783929
0.56390005 0.44852488 0.40464790
0.30489985 0.57826806 0.41525611
0.43515436 0.44689670 0.41336912
position of ions in cartesian coordinates (Angst):
11.04841196 6.38603910 29.04934849
9.66381515 8.78429446 29.04631803
8.27922854 6.38656900 29.04753358
6.89183079 8.78719258 29.04160282
12.43581880 3.98423530 0.00640373
11.04984427 1.58582362 29.04866401
9.66477317 3.98371605 29.04533780
2.73547357 1.58622794 0.00871485
15.20536654 8.78752931 29.04167429
13.81923336 6.38520731 29.05131504
12.43485408 8.78502062 29.04497377
5.50503052 6.38624841 29.04621315
8.27886355 1.58252021 29.04718989
6.89169087 3.98309694 29.04605801
5.50500623 1.58285771 0.00431399
4.11826400 3.98324576 0.00617538
12.43578683 7.18204904 2.29082470
11.05287966 4.78375249 2.29194554
9.66591470 7.18327429 2.29348416
13.82637827 4.78139992 2.30783227
11.04944728 9.58308807 2.29216867
4.12366550 2.38798872 2.31479004
8.28240762 9.58641184 2.28907255
12.44933657 2.38940226 2.30762193
8.28002953 4.78219300 2.28162264
6.89402679 7.18612038 2.28117582
5.50605391 4.78258695 2.29107223
15.20706778 7.18160631 2.28365166
9.66837476 2.38374955 2.29013413
13.82179989 9.58654376 2.28882067
6.88782189 2.38476712 2.29094527
16.59663962 9.59085476 2.28287364
5.49786996 3.18645963 4.56512468
4.12298456 5.58266209 4.55915616
2.75274384 3.19076823 4.60182456
12.43485854 5.58034697 4.55596388
6.89399316 0.78389146 4.55014090
11.05387158 7.98196104 4.55014497
4.12018478 0.77797364 4.55939526
13.82638145 7.98794357 4.53961057
9.66789173 5.57631077 4.54793873
8.28350878 3.17475795 4.53315251
6.89992881 5.59008052 4.52834172
11.06022719 3.17707125 4.54965980
8.27857052 7.98795077 4.54223313
1.35444224 0.78839381 4.55172687
5.50647008 7.99607751 4.52690159
9.66943192 0.78478277 4.55049244
6.89463661 3.98007447 6.77968274
5.50623427 1.56218090 6.85171006
4.09447583 3.99127706 6.91697514
8.28162015 1.57370840 6.85628291
5.51781399 6.41232148 6.80845857
15.20955445 8.78753613 6.84744575
13.80756955 6.40337678 6.83828145
12.43653807 8.78138183 6.85144220
2.72957584 1.56494527 6.86939252
12.41554169 3.98253630 6.86610001
11.05068854 1.57790792 6.85735117
9.67366009 3.97861340 6.84416428
9.66615909 8.77740814 6.85483232
8.29200337 6.38973069 6.84365993
6.89702384 8.78393027 6.84466398
11.04831911 6.38233511 6.85615043
7.72704764 3.50326129 9.24019212
7.59582236 5.05119984 9.12661114
5.30180561 4.35659442 9.32552718
4.11690279 5.37913956 9.25454982
7.09765204 4.24105116 9.40792679
4.31376379 4.41511127 9.23399756
8.73827843 4.30652816 11.75599694
6.58599399 5.55226209 12.06419102
7.30186214 4.29089513 12.00936941
--------------------------------------------------------------------------------------------------------
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 4685 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4215659E+04 (-0.2538015E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.582378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010634 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158247
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400639.48431135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26594300
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00237867
eigenvalues EBANDS = 2462.66480624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.65859793 eV
energy without entropy = 4215.66097661 energy(sigma->0) = 4215.65939082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322100E+04 (-0.3928455E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.582378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010634 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158247
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400639.48431135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26594300
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00149394
eigenvalues EBANDS = -1859.43652861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.44185218 eV
energy without entropy = -106.44035824 energy(sigma->0) = -106.44135420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3210168E+03 (-0.3001228E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.582378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010634 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158247
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400639.48431135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26594300
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01204921
eigenvalues EBANDS = -2180.46684083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45862125 eV
energy without entropy = -427.47067046 energy(sigma->0) = -427.46263765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8458153E+01 (-0.8362102E+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 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.582378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010634 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158247
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400639.48431135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26594300
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01296200
eigenvalues EBANDS = -2188.92590695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91677457 eV
energy without entropy = -435.92973658 energy(sigma->0) = -435.92109524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2760972E+00 (-0.2753937E+00)
number of electron 674.0000008 magnetization 69.8744786
augmentation part 188.3463881 magnetization 53.6298923
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.582378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99289E+01 rms(broyden)= 0.99285E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158247
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400639.48431135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26594300
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01297852
eigenvalues EBANDS = -2189.20202071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.19287181 eV
energy without entropy = -436.20585034 energy(sigma->0) = -436.19719799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.4706675E+02 (-0.1098021E+02)
number of electron 674.0000009 magnetization 67.0799616
augmentation part 199.4485545 magnetization 50.9053487
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.825178 electrons x Angstroem
Tr[quadrupol] -14389.691150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019921 eV
added-field ion interaction 39.179183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72011E+01 rms(broyden)= 0.72004E+01
rms(prec ) = 0.77074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.81147944
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -399779.34264230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75541115
PAW double counting = 52055.54769424 -50347.39529689
entropy T*S EENTRO = 0.02328990
eigenvalues EBANDS = -2956.24709175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12612366 eV
energy without entropy = -389.14941356 energy(sigma->0) = -389.13388696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.3963614E+03 (-0.4234668E+02)
number of electron 674.0000008 magnetization 65.5403872
augmentation part 181.7991678 magnetization 46.1737957
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.375370 electrons x Angstroem
Tr[quadrupol] -14402.412112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.189102 eV
added-field ion interaction -245.635291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14728E+02 rms(broyden)= 0.14728E+02
rms(prec ) = 0.19767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
1.0714 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1106.82782294
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400651.18160068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71118876
PAW double counting = 55965.36028122 -54290.20140223
entropy T*S EENTRO = -0.00215335
eigenvalues EBANDS = -2154.72271529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -785.48754608 eV
energy without entropy = -785.48539273 energy(sigma->0) = -785.48682829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) : 0.2900408E+03 (-0.1117222E+02)
number of electron 674.0000008 magnetization 62.7279204
augmentation part 196.0114037 magnetization 50.4346969
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.292347 electrons x Angstroem
Tr[quadrupol] -14405.976696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153734 eV
added-field ion interaction 88.321342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90482E+01 rms(broyden)= 0.90478E+01
rms(prec ) = 0.10238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
1.4015 0.3305 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.81982524
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400380.75016650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61134689
PAW double counting = 57891.89641420 -56241.04407650
entropy T*S EENTRO = -0.02304783
eigenvalues EBANDS = -2445.67806512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.44673708 eV
energy without entropy = -495.42368925 energy(sigma->0) = -495.43905447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.8215587E+02 (-0.6714992E+01)
number of electron 674.0000009 magnetization 60.1751973
augmentation part 200.4671033 magnetization 49.1826882
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.356860 electrons x Angstroem
Tr[quadrupol] -14384.171586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003726 eV
added-field ion interaction -15.878853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55654E+01 rms(broyden)= 0.55650E+01
rms(prec ) = 0.73811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.7027 0.6431 0.3758 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.76963775
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -399763.08287631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89946546
PAW double counting = 60608.18541142 -58986.84031519
entropy T*S EENTRO = -0.01567558
eigenvalues EBANDS = -2851.92754968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29086959 eV
energy without entropy = -413.27519401 energy(sigma->0) = -413.28564440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.2626534E+02 (-0.4043552E+01)
number of electron 674.0000009 magnetization 58.4261868
augmentation part 200.1711199 magnetization 43.5101564
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.089119 electrons x Angstroem
Tr[quadrupol] -14408.256972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127684 eV
added-field ion interaction -68.024886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40233E+01 rms(broyden)= 0.40230E+01
rms(prec ) = 0.56431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.8577 0.5975 0.4983 0.3832 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.49964677
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400341.26125658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55367014
PAW double counting = 61121.04072838 -59493.17056539
entropy T*S EENTRO = 0.00739279
eigenvalues EBANDS = -2204.41618280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.02553415 eV
energy without entropy = -387.03292694 energy(sigma->0) = -387.02799842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.1743891E+01 (-0.2297794E+01)
number of electron 674.0000009 magnetization 56.7851465
augmentation part 199.5828620 magnetization 41.1383032
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.406551 electrons x Angstroem
Tr[quadrupol] -14418.750020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004835 eV
added-field ion interaction -15.663910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46118E+01 rms(broyden)= 0.46116E+01
rms(prec ) = 0.59127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.1334 0.7134 0.4206 0.4206 0.1258 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98347153
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400533.57061946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33298830
PAW double counting = 61624.00285234 -59998.20560352
entropy T*S EENTRO = -0.00088308
eigenvalues EBANDS = -2065.03266415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76942550 eV
energy without entropy = -388.76854242 energy(sigma->0) = -388.76913114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1279006E+02 (-0.7391157E+00)
number of electron 674.0000009 magnetization 55.8336962
augmentation part 200.5586346 magnetization 39.7831342
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.260039 electrons x Angstroem
Tr[quadrupol] -14410.619629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001978 eV
added-field ion interaction 11.570691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28807E+01 rms(broyden)= 0.28798E+01
rms(prec ) = 0.36449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.0479 0.6089 0.6089 0.4028 0.4028 0.1252 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22092952
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400345.07042430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95298497
PAW double counting = 62327.56257926 -60710.47823405
entropy T*S EENTRO = 0.00954119
eigenvalues EBANDS = -2257.89777025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.97936111 eV
energy without entropy = -375.98890230 energy(sigma->0) = -375.98254151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.2806760E+00 (-0.3202975E+00)
number of electron 674.0000009 magnetization 55.1103292
augmentation part 200.9258787 magnetization 38.9466765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.433799 electrons x Angstroem
Tr[quadrupol] -14405.663005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005505 eV
added-field ion interaction 14.125158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23491E+01 rms(broyden)= 0.23490E+01
rms(prec ) = 0.30527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.0799 0.5629 0.5629 0.6203 0.1253 0.3700 0.3700 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.77186969
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400235.94008332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47392430
PAW double counting = 62098.87955126 -60479.97786787
entropy T*S EENTRO = 0.00094675
eigenvalues EBANDS = -2369.62805849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.69868515 eV
energy without entropy = -375.69963190 energy(sigma->0) = -375.69900073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.7572422E+00 (-0.1539985E+00)
number of electron 674.0000009 magnetization 53.6561690
augmentation part 200.9665758 magnetization 38.1477788
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.458715 electrons x Angstroem
Tr[quadrupol] -14401.953530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006156 eV
added-field ion interaction 12.199179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15375E+01 rms(broyden)= 0.15374E+01
rms(prec ) = 0.17932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.1389 0.7779 0.7779 0.6486 0.3933 0.3933 0.1253 0.2540 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84523920
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400166.48055179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46299676
PAW double counting = 62133.97380736 -60515.47429771
entropy T*S EENTRO = -0.01470395
eigenvalues EBANDS = -2433.97496539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94144298 eV
energy without entropy = -374.92673903 energy(sigma->0) = -374.93654166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.3624818E+01 (-0.1291165E+00)
number of electron 674.0000009 magnetization 51.5192012
augmentation part 201.1188557 magnetization 35.7766298
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.528810 electrons x Angstroem
Tr[quadrupol] -14396.747117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008181 eV
added-field ion interaction 12.485520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13624E+01 rms(broyden)= 0.13623E+01
rms(prec ) = 0.15772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.0926 0.9129 0.9129 0.5427 0.5427 0.3763 0.3763 0.1253 0.2261 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12955522
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400066.41852593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16757226
PAW double counting = 62248.89567490 -60631.62849262
entropy T*S EENTRO = -0.01257526
eigenvalues EBANDS = -2533.42050236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.56626125 eV
energy without entropy = -378.55368599 energy(sigma->0) = -378.56206949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10662
total energy-change (2. order) :-0.5562872E+01 (-0.1415510E+00)
number of electron 674.0000009 magnetization 48.9564199
augmentation part 200.8859975 magnetization 33.8896460
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.583883 electrons x Angstroem
Tr[quadrupol] -14396.479552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009974 eV
added-field ion interaction 32.948891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14901E+01 rms(broyden)= 0.14901E+01
rms(prec ) = 0.18249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
1.8273 1.1772 1.1772 0.6643 0.6643 0.3611 0.3611 0.3703 0.1253 0.2554
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.59113365
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400067.44379661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22697772
PAW double counting = 62203.33158536 -60584.11016384
entropy T*S EENTRO = -0.01673391
eigenvalues EBANDS = -2557.42916848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12913358 eV
energy without entropy = -384.11239966 energy(sigma->0) = -384.12355561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.3888563E+01 (-0.1689767E+00)
number of electron 674.0000009 magnetization 46.8186382
augmentation part 200.4587394 magnetization 31.7628808
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.616366 electrons x Angstroem
Tr[quadrupol] -14397.312248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011114 eV
added-field ion interaction 23.747835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97955E+00 rms(broyden)= 0.97952E+00
rms(prec ) = 0.11320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
1.8362 1.8362 0.9544 0.6815 0.6815 0.5658 0.3597 0.3597 0.1253 0.2580
0.2251 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.38893759
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400114.79743436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55638460
PAW double counting = 62091.30118061 -60469.09044000
entropy T*S EENTRO = -0.00824010
eigenvalues EBANDS = -2505.08911715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.01769627 eV
energy without entropy = -388.00945617 energy(sigma->0) = -388.01494957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.3244703E+01 (-0.7268451E-01)
number of electron 674.0000009 magnetization 44.5959758
augmentation part 200.3480140 magnetization 30.0240839
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.677032 electrons x Angstroem
Tr[quadrupol] -14398.200076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013410 eV
added-field ion interaction 40.225317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67583E+00 rms(broyden)= 0.67581E+00
rms(prec ) = 0.74095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
1.9698 1.9698 0.9785 0.6672 0.6672 0.5333 0.4503 0.3774 0.3774 0.1253
0.2455 0.2354 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.86412415
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400122.65347297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04064251
PAW double counting = 62081.08701052 -60458.34636781
entropy T*S EENTRO = -0.01090301
eigenvalues EBANDS = -2514.96446502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.26239907 eV
energy without entropy = -391.25149607 energy(sigma->0) = -391.25876474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.3130761E+01 (-0.5799420E-01)
number of electron 674.0000009 magnetization 40.9704963
augmentation part 200.3900522 magnetization 27.1787600
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.755193 electrons x Angstroem
Tr[quadrupol] -14397.660638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016685 eV
added-field ion interaction 47.122447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62189E+00 rms(broyden)= 0.62188E+00
rms(prec ) = 0.68313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.1637 2.1637 0.6982 0.6982 0.8536 0.8536 0.7292 0.3722 0.3722 0.1253
0.3175 0.2494 0.2269 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.75797915
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400102.93310967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.70326840
PAW double counting = 62095.13992714 -60472.86838413
entropy T*S EENTRO = -0.01570827
eigenvalues EBANDS = -2541.89816538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.39316022 eV
energy without entropy = -394.37745195 energy(sigma->0) = -394.38792413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.3818076E+01 (-0.1271082E+00)
number of electron 674.0000009 magnetization 38.1072570
augmentation part 200.4870643 magnetization 25.6960099
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.830324 electrons x Angstroem
Tr[quadrupol] -14396.853017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020170 eV
added-field ion interaction 54.287863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67054E+00 rms(broyden)= 0.67053E+00
rms(prec ) = 0.74477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.2716 2.2716 1.0479 1.0479 0.6999 0.6999 0.5756 0.3680 0.3680 0.4176
0.1253 0.3000 0.2475 0.2236 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.91990982
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400073.90516176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.10931247
PAW double counting = 62064.24109262 -60442.34733722
entropy T*S EENTRO = -0.01783540
eigenvalues EBANDS = -2578.93224908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21123601 eV
energy without entropy = -398.19340061 energy(sigma->0) = -398.20529088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.2561831E+01 (-0.8649320E-01)
number of electron 674.0000009 magnetization 35.0413006
augmentation part 200.4630613 magnetization 23.7231072
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.869087 electrons x Angstroem
Tr[quadrupol] -14396.501181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022097 eV
added-field ion interaction 51.636131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63692E+00 rms(broyden)= 0.63691E+00
rms(prec ) = 0.69739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.4365 2.4365 1.2481 1.2481 0.6830 0.6830 0.5981 0.5981 0.3667 0.3667
0.1253 0.3372 0.2472 0.1838 0.2280 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.26625062
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400066.29766957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.36259430
PAW double counting = 62020.39420256 -60398.46595572
entropy T*S EENTRO = -0.01664568
eigenvalues EBANDS = -2584.73687614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.77306709 eV
energy without entropy = -400.75642141 energy(sigma->0) = -400.76751853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.2760555E+01 (-0.8627995E-01)
number of electron 674.0000009 magnetization 29.7061494
augmentation part 200.3883638 magnetization 19.4452152
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.842768 electrons x Angstroem
Tr[quadrupol] -14396.352466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020779 eV
added-field ion interaction 42.528894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56696E+00 rms(broyden)= 0.56695E+00
rms(prec ) = 0.63015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
3.9829 2.2842 1.4184 1.4184 0.6827 0.6827 0.6722 0.6722 0.5120 0.3689
0.3689 0.1253 0.3037 0.2487 0.2276 0.1836 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.16033152
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400069.57621422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31576093
PAW double counting = 61954.90095497 -60332.69848747
entropy T*S EENTRO = -0.01456120
eigenvalues EBANDS = -2573.34243900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53362191 eV
energy without entropy = -403.51906072 energy(sigma->0) = -403.52876818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12740
total energy-change (2. order) :-0.3988373E+01 (-0.1849377E+00)
number of electron 674.0000009 magnetization 26.1250023
augmentation part 200.1800587 magnetization 18.1530262
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.694888 electrons x Angstroem
Tr[quadrupol] -14397.314878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014127 eV
added-field ion interaction 32.993053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69374E+00 rms(broyden)= 0.69373E+00
rms(prec ) = 0.81184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
4.7293 2.4693 1.4677 1.4677 0.6899 0.6899 0.6858 0.6858 0.6029 0.3686
0.3686 0.1253 0.2998 0.2681 0.2437 0.2251 0.1837 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.63114344
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400091.45930361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42382159
PAW double counting = 61837.54329931 -60214.82676647
entropy T*S EENTRO = -0.02488425
eigenvalues EBANDS = -2543.53033716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.52199462 eV
energy without entropy = -407.49711037 energy(sigma->0) = -407.51369987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.1754054E+01 (-0.7054852E-01)
number of electron 674.0000009 magnetization 25.2416852
augmentation part 200.0687454 magnetization 18.9633989
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.518127 electrons x Angstroem
Tr[quadrupol] -14398.694912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007854 eV
added-field ion interaction 21.508723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68079E+00 rms(broyden)= 0.68078E+00
rms(prec ) = 0.79686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
4.6907 2.4429 1.4608 1.4608 0.6892 0.6892 0.6864 0.6864 0.6076 0.3685
0.3685 0.1253 0.3010 0.2782 0.2459 0.2258 0.1836 0.1920 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.15308628
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400118.84335462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10827006
PAW double counting = 61732.45273047 -60109.20789568
entropy T*S EENTRO = -0.02375714
eigenvalues EBANDS = -2505.63616084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27604892 eV
energy without entropy = -409.25229179 energy(sigma->0) = -409.26812988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.2978561E+00 (-0.6062082E-02)
number of electron 674.0000009 magnetization 25.2770356
augmentation part 200.0491797 magnetization 19.3891792
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.494222 electrons x Angstroem
Tr[quadrupol] -14400.243537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007146 eV
added-field ion interaction 39.685866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63603E+00 rms(broyden)= 0.63603E+00
rms(prec ) = 0.73443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
4.6710 2.4152 1.4512 1.4512 0.6896 0.6896 0.5116 0.6920 0.6920 0.6266
0.3685 0.3685 0.1253 0.2981 0.2981 0.2463 0.2260 0.1837 0.1919 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.33093670
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400126.97117436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84790445
PAW double counting = 61707.57629568 -60084.21912808
entropy T*S EENTRO = -0.02391880
eigenvalues EBANDS = -2515.83585316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57390504 eV
energy without entropy = -409.54998623 energy(sigma->0) = -409.56593210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.6110377E-01 (-0.1200370E-02)
number of electron 674.0000009 magnetization 25.3147752
augmentation part 200.0476872 magnetization 19.4086152
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.520691 electrons x Angstroem
Tr[quadrupol] -14400.865490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007932 eV
added-field ion interaction 52.686175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61951E+00 rms(broyden)= 0.61951E+00
rms(prec ) = 0.70892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
4.6838 2.4147 1.4449 1.4449 0.5965 0.6895 0.6895 0.7010 0.7010 0.6218
0.3686 0.3686 0.1253 0.2972 0.2972 0.2465 0.2259 0.1837 0.1924 0.1188
0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.33046024
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400126.62499830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77027391
PAW double counting = 61708.32687960 -60084.97359542
entropy T*S EENTRO = -0.02459997
eigenvalues EBANDS = -2529.16046140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63500880 eV
energy without entropy = -409.61040883 energy(sigma->0) = -409.62680881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.1075283E+00 (-0.5483774E-03)
number of electron 674.0000009 magnetization 25.1683830
augmentation part 200.0707777 magnetization 19.2793371
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.519617 electrons x Angstroem
Tr[quadrupol] -14400.585560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007899 eV
added-field ion interaction 57.228516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71418E+00 rms(broyden)= 0.71418E+00
rms(prec ) = 0.85172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
4.7008 2.4254 1.4488 1.4488 0.7396 0.6903 0.6903 0.7000 0.7000 0.6191
0.3684 0.3684 0.2057 0.2057 0.1253 0.2959 0.2959 0.2459 0.2261 0.1837
0.1919 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.87283329
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400118.77335825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72474693
PAW double counting = 61703.50385350 -60080.16602674
entropy T*S EENTRO = -0.02126072
eigenvalues EBANDS = -2541.60435763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74253708 eV
energy without entropy = -409.72127636 energy(sigma->0) = -409.73545017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) : 0.1171948E+00 (-0.2143073E-02)
number of electron 674.0000009 magnetization 24.3375797
augmentation part 200.0961182 magnetization 18.6325530
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.497729 electrons x Angstroem
Tr[quadrupol] -14400.193668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007248 eV
added-field ion interaction 57.788014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87843E+00 rms(broyden)= 0.87842E+00
rms(prec ) = 0.10932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
4.7752 2.3980 1.4345 1.4345 0.7819 0.7819 0.6900 0.6900 0.6981 0.6981
0.6175 0.3671 0.3671 0.3358 0.3358 0.1253 0.2981 0.2793 0.2415 0.2281
0.1835 0.1956 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.43298331
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400107.57352042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02540912
PAW double counting = 61690.22311933 -60066.86042117
entropy T*S EENTRO = -0.01599675
eigenvalues EBANDS = -2553.57794829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62534233 eV
energy without entropy = -409.60934557 energy(sigma->0) = -409.62001008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12928
total energy-change (2. order) : 0.8325856E+00 (-0.3409811E-02)
number of electron 674.0000009 magnetization 20.2447593
augmentation part 200.0623856 magnetization 14.6770664
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.513506 electrons x Angstroem
Tr[quadrupol] -14401.629112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007714 eV
added-field ion interaction 61.151904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62773E+00 rms(broyden)= 0.62773E+00
rms(prec ) = 0.71485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
5.3652 2.3296 1.4317 1.4317 1.4018 1.4018 0.6927 0.6927 0.6969 0.6969
0.6094 0.4907 0.4907 0.3678 0.3678 0.1253 0.3116 0.2988 0.2487 0.2245
0.1835 0.2094 0.2094 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.79640648
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400132.21603480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65574904
PAW double counting = 61690.83368192 -60067.53350059
entropy T*S EENTRO = -0.02296710
eigenvalues EBANDS = -2532.02712419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79275671 eV
energy without entropy = -408.76978960 energy(sigma->0) = -408.78510100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16664
total energy-change (2. order) :-0.1636582E+01 (-0.2975332E-01)
number of electron 674.0000009 magnetization 16.1739477
augmentation part 199.9781855 magnetization 12.1109552
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.386240 electrons x Angstroem
Tr[quadrupol] -14404.080578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004364 eV
added-field ion interaction 29.862577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60337E+00 rms(broyden)= 0.60335E+00
rms(prec ) = 0.66051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
5.8790 2.3226 1.7245 1.7245 1.4047 1.4047 0.6989 0.6989 0.6990 0.6990
0.6101 0.5474 0.5474 0.3682 0.3682 0.3268 0.3005 0.1253 0.2500 0.2236
0.2120 0.2120 0.1835 0.1958 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.51042916
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400201.02375132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40579482
PAW double counting = 61666.43170940 -60043.44857935
entropy T*S EENTRO = -0.01467293
eigenvalues EBANDS = -2432.01130055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42933822 eV
energy without entropy = -410.41466529 energy(sigma->0) = -410.42444724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16971
total energy-change (2. order) :-0.2092144E+01 (-0.3116044E-01)
number of electron 674.0000009 magnetization 14.9848139
augmentation part 199.8892338 magnetization 11.8447422
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.290202 electrons x Angstroem
Tr[quadrupol] -14407.773471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction 14.644574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10760E+01 rms(broyden)= 0.10760E+01
rms(prec ) = 0.14536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
6.1509 2.3157 1.7080 1.7080 1.4232 1.4232 0.7028 0.7028 0.6957 0.6957
0.6188 0.5374 0.5374 0.3682 0.3682 0.1253 0.3050 0.3050 0.2152 0.2152
0.2471 0.2253 0.1835 0.2037 0.2037 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.29432639
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400285.96447537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65792164
PAW double counting = 61654.51124603 -60031.84243386
entropy T*S EENTRO = -0.00089049
eigenvalues EBANDS = -2332.89820959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52148270 eV
energy without entropy = -412.52059221 energy(sigma->0) = -412.52118587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13397
total energy-change (2. order) : 0.2046543E+00 (-0.3673335E-02)
number of electron 674.0000009 magnetization 14.6564016
augmentation part 199.8543890 magnetization 11.7320478
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.236191 electrons x Angstroem
Tr[quadrupol] -14409.003297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 9.100172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12356E+01 rms(broyden)= 0.12356E+01
rms(prec ) = 0.16969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
6.4379 2.2813 1.5192 1.5192 1.4311 1.4311 0.6983 0.6983 0.6713 0.6713
0.6456 0.4959 0.4959 0.4840 0.4840 0.3678 0.3678 0.1253 0.3036 0.3036
0.2501 0.1835 0.2148 0.2148 0.2222 0.1959 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75075655
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400314.37726624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38454428
PAW double counting = 61653.31496918 -60030.70034929
entropy T*S EENTRO = 0.00531120
eigenvalues EBANDS = -2299.41582662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31682840 eV
energy without entropy = -412.32213960 energy(sigma->0) = -412.31859880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13058
total energy-change (2. order) : 0.4274673E+00 (-0.4284454E-02)
number of electron 674.0000009 magnetization 10.2760548
augmentation part 199.8415287 magnetization 7.7540211
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.162089 electrons x Angstroem
Tr[quadrupol] -14408.719826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 5.277871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10206E+01 rms(broyden)= 0.10206E+01
rms(prec ) = 0.13743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
7.9766 2.2559 1.5119 1.5119 1.2279 1.2279 1.1511 1.1511 0.6792 0.6792
0.6333 0.6333 0.6345 0.6023 0.6023 0.3684 0.3684 0.3407 0.1253 0.3026
0.2490 0.2273 0.2205 0.2205 0.1835 0.2060 0.1950 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92931890
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400307.46853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32376039
PAW double counting = 61642.35122763 -60019.68583208
entropy T*S EENTRO = 0.00938158
eigenvalues EBANDS = -2302.06971142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88936113 eV
energy without entropy = -411.89874272 energy(sigma->0) = -411.89248833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16640
total energy-change (2. order) :-0.1523789E+01 (-0.3996912E-01)
number of electron 674.0000009 magnetization 2.6025962
augmentation part 199.8505328 magnetization 1.1777559
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.174786 electrons x Angstroem
Tr[quadrupol] -14410.818925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -5.169805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77037E+00 rms(broyden)= 0.77035E+00
rms(prec ) = 0.99156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
13.1836 2.1203 1.9604 1.9604 1.2276 1.2276 1.0848 1.0848 0.7044 0.7044
0.5992 0.5992 0.6649 0.6649 0.6153 0.3686 0.3686 0.3296 0.3296 0.1253
0.2990 0.2534 0.2385 0.2202 0.2171 0.2171 0.1835 0.1951 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48151749
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400330.48442154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40551408
PAW double counting = 61579.80774312 -59957.06886492
entropy T*S EENTRO = 0.01439820
eigenvalues EBANDS = -2268.29006900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41315002 eV
energy without entropy = -413.42754822 energy(sigma->0) = -413.41794942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16922
total energy-change (2. order) :-0.2038991E+01 (-0.5352903E-01)
number of electron 674.0000009 magnetization 2.8176152
augmentation part 199.2732192 magnetization 2.9697785
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.656672 electrons x Angstroem
Tr[quadrupol] -14415.440067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012616 eV
added-field ion interaction -17.463695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95849E+00 rms(broyden)= 0.95689E+00
rms(prec ) = 0.11376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
13.2630 2.1976 1.9179 1.9179 1.2296 1.2296 1.0447 1.0447 0.7045 0.7045
0.6080 0.6080 0.6900 0.6207 0.6207 0.3685 0.3685 0.3274 0.3274 0.1253
0.2831 0.2831 0.2460 0.2232 0.2140 0.2140 0.1835 0.1954 0.1600 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17590604
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400391.65443293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53222313
PAW double counting = 61523.56129267 -59901.00109295
entropy T*S EENTRO = 0.00975437
eigenvalues EBANDS = -2194.79682354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45214066 eV
energy without entropy = -415.46189503 energy(sigma->0) = -415.45539211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12188
total energy-change (2. order) : 0.7710262E-01 (-0.3156212E-02)
number of electron 674.0000009 magnetization 3.9184040
augmentation part 199.9090494 magnetization 4.0946269
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.551118 electrons x Angstroem
Tr[quadrupol] -14413.790426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008886 eV
added-field ion interaction -34.388607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71536E+00 rms(broyden)= 0.71416E+00
rms(prec ) = 0.90057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
14.7056 1.9801 1.9801 1.9510 1.2178 1.2178 1.1231 1.1231 0.6945 0.6945
0.7414 0.7414 0.5595 0.5595 0.5884 0.4412 0.4412 0.3690 0.3690 0.3395
0.2980 0.1253 0.2502 0.2265 0.2155 0.2155 0.1835 0.2095 0.1943 0.1597
0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.25472373
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400366.50646500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47480176
PAW double counting = 61494.67580534 -59871.92114286
entropy T*S EENTRO = 0.00442573
eigenvalues EBANDS = -2203.07821928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37503804 eV
energy without entropy = -415.37946377 energy(sigma->0) = -415.37651328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14747
total energy-change (2. order) :-0.8860575E-01 (-0.8538218E-02)
number of electron 674.0000009 magnetization 1.6354324
augmentation part 199.8253312 magnetization 1.4942532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.539524 electrons x Angstroem
Tr[quadrupol] -14413.839751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008516 eV
added-field ion interaction -22.396970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54003E+00 rms(broyden)= 0.53995E+00
rms(prec ) = 0.68157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
17.7971 2.0436 2.0436 1.9092 1.2425 1.2425 1.3428 1.3428 0.8124 0.8124
0.7064 0.7064 0.5947 0.5947 0.5737 0.5737 0.5468 0.3686 0.3686 0.3511
0.1253 0.3051 0.2564 0.2564 0.1835 0.2165 0.2165 0.2237 0.2166 0.1951
0.1589 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.24673045
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400363.19359295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17844332
PAW double counting = 61609.58648553 -59987.32740878
entropy T*S EENTRO = 0.00768758
eigenvalues EBANDS = -2217.68302149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46364379 eV
energy without entropy = -415.47133137 energy(sigma->0) = -415.46620632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14558
total energy-change (2. order) :-0.9304099E+00 (-0.7774571E-02)
number of electron 674.0000009 magnetization -0.4441561
augmentation part 199.8568392 magnetization -0.0444702
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.639261 electrons x Angstroem
Tr[quadrupol] -14414.653920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011955 eV
added-field ion interaction -41.795842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62827E+00 rms(broyden)= 0.62826E+00
rms(prec ) = 0.83671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
21.0680 2.2873 2.2873 1.6684 1.2401 1.2401 1.4480 1.4480 0.9250 0.9250
0.7068 0.7068 0.6016 0.6016 0.6018 0.6018 0.5538 0.3686 0.3686 0.3679
0.3426 0.3112 0.1253 0.2750 0.2516 0.2254 0.2159 0.2159 0.1835 0.2098
0.1951 0.1591 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.84441939
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400367.74264592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16873306
PAW double counting = 61612.72171953 -59990.58482306
entropy T*S EENTRO = 0.00606014
eigenvalues EBANDS = -2193.52854936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39405367 eV
energy without entropy = -416.40011380 energy(sigma->0) = -416.39607371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13309
total energy-change (2. order) :-0.6113009E-01 (-0.4009087E-02)
number of electron 674.0000009 magnetization -0.4479826
augmentation part 199.7568930 magnetization 0.0988192
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.779332 electrons x Angstroem
Tr[quadrupol] -14416.266694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017769 eV
added-field ion interaction -34.677198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63390E+00 rms(broyden)= 0.63374E+00
rms(prec ) = 0.82012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
21.7256 2.4644 2.4644 1.7176 1.2369 1.2369 1.3952 1.3952 0.9156 0.9156
0.7081 0.7081 0.6011 0.6011 0.6389 0.6389 0.5748 0.3687 0.3687 0.4041
0.3534 0.3105 0.1253 0.2797 0.2511 0.1835 0.2175 0.2175 0.2256 0.1953
0.2092 0.2092 0.1591 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.95725014
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400371.77493594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91004313
PAW double counting = 61629.48460874 -60007.65615338
entropy T*S EENTRO = 0.00723259
eigenvalues EBANDS = -2196.10426158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45518375 eV
energy without entropy = -416.46241635 energy(sigma->0) = -416.45759462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) : 0.6779316E-01 (-0.1990334E-02)
number of electron 674.0000009 magnetization -1.1245555
augmentation part 199.9074928 magnetization -0.4628045
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.740501 electrons x Angstroem
Tr[quadrupol] -14415.073611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016042 eV
added-field ion interaction -43.996323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52217E+00 rms(broyden)= 0.52209E+00
rms(prec ) = 0.67835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
23.4958 2.5743 2.5743 1.2371 1.2371 1.4984 1.4329 1.4329 1.0083 1.0083
0.7036 0.7036 0.5889 0.5889 0.6637 0.6637 0.5796 0.4468 0.4468 0.3687
0.3687 0.3501 0.3065 0.1253 0.2627 0.2564 0.2244 0.2244 0.2142 0.2142
0.1835 0.1953 0.2058 0.1591 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.63985177
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400350.25621313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71760444
PAW double counting = 61642.36637153 -60020.63728849
entropy T*S EENTRO = 0.00895294
eigenvalues EBANDS = -2207.94770220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38739059 eV
energy without entropy = -416.39634353 energy(sigma->0) = -416.39037490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.4224865E-01 (-0.1014449E-02)
number of electron 674.0000009 magnetization -1.6712184
augmentation part 199.9473379 magnetization -0.9171788
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.732892 electrons x Angstroem
Tr[quadrupol] -14414.470504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015714 eV
added-field ion interaction -50.104259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47684E+00 rms(broyden)= 0.47684E+00
rms(prec ) = 0.61076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
24.2568 2.6064 2.6064 1.4880 1.4880 1.2388 1.2388 1.3143 1.1155 1.1155
0.7035 0.7035 0.5867 0.5867 0.6447 0.6447 0.5953 0.4850 0.4850 0.3686
0.3686 0.3595 0.1253 0.3041 0.2698 0.2698 0.2484 0.2267 0.2151 0.2151
0.2088 0.1952 0.1835 0.1591 0.1822 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.53224323
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400338.33242697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50388380
PAW double counting = 61644.47824415 -60022.87518834
entropy T*S EENTRO = 0.00961368
eigenvalues EBANDS = -2213.46704134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42963924 eV
energy without entropy = -416.43925292 energy(sigma->0) = -416.43284380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.7351897E-01 (-0.4841196E-03)
number of electron 674.0000009 magnetization -1.5487902
augmentation part 199.9652424 magnetization -0.7281595
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.744161 electrons x Angstroem
Tr[quadrupol] -14415.026991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016201 eV
added-field ion interaction -35.332561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46208E+00 rms(broyden)= 0.46208E+00
rms(prec ) = 0.58998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
24.1342 2.6042 2.6042 1.5526 1.5526 1.5730 1.2408 1.2408 1.0278 1.0278
0.7030 0.7030 0.5905 0.5905 0.6935 0.6137 0.6137 0.5927 0.5927 0.3686
0.3686 0.3958 0.3261 0.3261 0.1253 0.2906 0.2509 0.2509 0.2253 0.2165
0.2165 0.2113 0.1835 0.1952 0.1591 0.1685 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.30345410
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400331.82253225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35093060
PAW double counting = 61643.76025975 -60022.24380799
entropy T*S EENTRO = 0.01030496
eigenvalues EBANDS = -2234.58279993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50315821 eV
energy without entropy = -416.51346317 energy(sigma->0) = -416.50659320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.5774130E-01 (-0.4476189E-03)
number of electron 674.0000009 magnetization -1.2981195
augmentation part 199.9797784 magnetization -0.4970670
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.695283 electrons x Angstroem
Tr[quadrupol] -14415.018657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014143 eV
added-field ion interaction -24.713952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48429E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.63227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
24.0769 2.6457 2.6457 1.6920 1.6271 1.6271 1.2412 1.2412 0.9910 0.9910
0.7122 0.7122 0.7159 0.7159 0.6030 0.6030 0.6690 0.6690 0.6019 0.3686
0.3686 0.4041 0.3610 0.3610 0.3039 0.1253 0.2611 0.2611 0.2468 0.2261
0.2157 0.2157 0.2101 0.1835 0.1952 0.1591 0.1700 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.92412207
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400323.34415117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28853717
PAW double counting = 61645.80631662 -60024.29261511
entropy T*S EENTRO = 0.00961675
eigenvalues EBANDS = -2253.67375838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56089951 eV
energy without entropy = -416.57051626 energy(sigma->0) = -416.56410510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) : 0.5705720E-01 (-0.4983913E-03)
number of electron 674.0000009 magnetization -1.2207779
augmentation part 199.9962153 magnetization -0.4938541
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.635880 electrons x Angstroem
Tr[quadrupol] -14414.358677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011829 eV
added-field ion interaction -18.807990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46228E+00 rms(broyden)= 0.46228E+00
rms(prec ) = 0.60887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
24.1775 2.6160 2.6160 1.8263 1.8263 1.7084 1.2390 1.2390 1.0291 1.0291
0.9151 0.9151 0.7048 0.7048 0.6799 0.6799 0.5944 0.5944 0.5696 0.4517
0.4517 0.3686 0.3686 0.3511 0.1253 0.3011 0.3011 0.2988 0.2495 0.2495
0.2257 0.2163 0.2163 0.2108 0.1835 0.1952 0.1591 0.1692 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.83239740
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400308.16680366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27206289
PAW double counting = 61648.94722973 -60027.42533447
entropy T*S EENTRO = 0.00866596
eigenvalues EBANDS = -2274.69309271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50384232 eV
energy without entropy = -416.51250828 energy(sigma->0) = -416.50673097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) : 0.3112450E-01 (-0.4587566E-03)
number of electron 674.0000009 magnetization -1.0537849
augmentation part 200.0148952 magnetization -0.3895532
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.606268 electrons x Angstroem
Tr[quadrupol] -14413.642903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010753 eV
added-field ion interaction -16.123243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39370E+00 rms(broyden)= 0.39370E+00
rms(prec ) = 0.51066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
24.0699 2.5671 2.5671 2.1016 2.1016 1.8186 1.2378 1.2378 1.0138 1.0138
0.9820 0.9820 0.7053 0.7053 0.6926 0.6926 0.5937 0.5937 0.5760 0.4756
0.4756 0.3686 0.3686 0.3476 0.3196 0.3196 0.1253 0.2984 0.2497 0.2497
0.1835 0.2157 0.2157 0.2252 0.2252 0.1952 0.2095 0.1591 0.1695 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51822061
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400291.35616378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16134025
PAW double counting = 61646.39923895 -60024.85949465
entropy T*S EENTRO = 0.00782917
eigenvalues EBANDS = -2294.06472092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47271782 eV
energy without entropy = -416.48054699 energy(sigma->0) = -416.47532754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.7590389E-01 (-0.5300942E-03)
number of electron 674.0000009 magnetization -0.9114046
augmentation part 200.0358204 magnetization -0.3305080
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.581224 electrons x Angstroem
Tr[quadrupol] -14412.805300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009883 eV
added-field ion interaction -15.457220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31563E+00 rms(broyden)= 0.31563E+00
rms(prec ) = 0.39814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
23.9146 2.5739 2.5739 2.1961 2.1961 1.8673 1.2376 1.2376 1.0405 1.0405
0.9236 0.9236 0.7056 0.7056 0.7097 0.7097 0.5935 0.5935 0.5501 0.4851
0.3686 0.3686 0.4240 0.3519 0.3519 0.3455 0.3016 0.1253 0.2564 0.2564
0.2481 0.2262 0.2156 0.2156 0.2099 0.1951 0.1835 0.1404 0.1591 0.1799
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18511374
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400273.13410714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94161958
PAW double counting = 61642.94761823 -60021.38417867
entropy T*S EENTRO = 0.00654141
eigenvalues EBANDS = -2312.83226140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54862171 eV
energy without entropy = -416.55516312 energy(sigma->0) = -416.55080218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.1116459E+00 (-0.1593138E-03)
number of electron 674.0000009 magnetization -0.8045721
augmentation part 200.0412715 magnetization -0.2781577
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.579532 electrons x Angstroem
Tr[quadrupol] -14412.044186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009826 eV
added-field ion interaction -25.786876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27809E+00 rms(broyden)= 0.27809E+00
rms(prec ) = 0.34351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
23.7979 2.5899 2.5899 2.2693 2.2693 1.8758 1.2374 1.2374 1.0588 1.0588
0.8878 0.8878 0.7059 0.7059 0.7423 0.7423 0.5929 0.5929 0.5365 0.5365
0.4534 0.4534 0.3686 0.3686 0.4090 0.3442 0.3033 0.2935 0.2935 0.1253
0.2498 0.2449 0.2256 0.2162 0.2162 0.2108 0.1952 0.1835 0.1591 0.1404
0.1697 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.85551534
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400265.31655309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77273338
PAW double counting = 61643.08818075 -60021.51795410
entropy T*S EENTRO = 0.00575583
eigenvalues EBANDS = -2310.26897822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66026758 eV
energy without entropy = -416.66602341 energy(sigma->0) = -416.66218619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.6560770E-01 (-0.5522469E-04)
number of electron 674.0000009 magnetization -0.4488994
augmentation part 200.0439466 magnetization 0.0493259
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.566219 electrons x Angstroem
Tr[quadrupol] -14411.611266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009379 eV
added-field ion interaction -30.262713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27698E+00 rms(broyden)= 0.27698E+00
rms(prec ) = 0.34574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
23.5403 2.7067 2.7067 2.6129 2.6129 1.7732 1.2376 1.2376 1.1963 1.1963
0.9585 0.9585 0.7055 0.7055 0.7166 0.7166 0.7094 0.7094 0.5943 0.5943
0.5372 0.5372 0.4478 0.3686 0.3686 0.3556 0.3254 0.3254 0.1253 0.2932
0.2684 0.2541 0.2459 0.2258 0.2161 0.2161 0.2105 0.1952 0.1835 0.1404
0.1591 0.1694 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.38012387
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400261.51959484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69298250
PAW double counting = 61643.94694434 -60022.37623335
entropy T*S EENTRO = 0.00536129
eigenvalues EBANDS = -2309.57649163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72587528 eV
energy without entropy = -416.73123657 energy(sigma->0) = -416.72766237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13941
total energy-change (2. order) :-0.1006957E+00 (-0.5875056E-03)
number of electron 674.0000009 magnetization 0.1581292
augmentation part 200.0653375 magnetization 0.5298867
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.508367 electrons x Angstroem
Tr[quadrupol] -14410.455749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007561 eV
added-field ion interaction -30.204264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22898E+00 rms(broyden)= 0.22898E+00
rms(prec ) = 0.28904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
23.2942 3.3935 3.3935 2.6737 2.6737 1.2377 1.2377 1.5719 1.3295 1.3295
1.0418 1.0418 0.8166 0.8166 0.7054 0.7054 0.5939 0.5939 0.6620 0.6620
0.6298 0.5296 0.5296 0.3686 0.3686 0.3977 0.3354 0.3354 0.1253 0.3052
0.2703 0.2703 0.2507 0.2471 0.2258 0.2161 0.2161 0.2106 0.1952 0.1835
0.1404 0.1591 0.1697 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.44039237
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400238.87796100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47415990
PAW double counting = 61645.18394530 -60023.62840330
entropy T*S EENTRO = 0.00379756
eigenvalues EBANDS = -2332.14353438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82657101 eV
energy without entropy = -416.83036857 energy(sigma->0) = -416.82783687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15833
total energy-change (2. order) :-0.2137766E+00 (-0.1510705E-02)
number of electron 674.0000009 magnetization 0.4553866
augmentation part 200.1029427 magnetization 0.6047518
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.418282 electrons x Angstroem
Tr[quadrupol] -14408.533197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005119 eV
added-field ion interaction -23.603930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11877E+00 rms(broyden)= 0.11876E+00
rms(prec ) = 0.14242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
23.2413 3.4365 3.4365 2.2392 2.2392 1.2986 1.2986 1.2306 1.2306 1.0118
0.8793 0.8793 0.6285 0.6285 0.6321 0.6321 0.6537 0.5642 0.5642 0.4199
0.4199 0.4265 0.0910 0.1144 0.3558 0.3579 0.3175 0.2843 0.2843 0.2671
0.2478 0.2478 0.2286 0.2162 0.1582 0.1929 0.1811 0.1811 0.1738 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.04316817
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400197.62125873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06551496
PAW double counting = 61650.66856967 -60029.18120479
entropy T*S EENTRO = 0.00178187
eigenvalues EBANDS = -2379.73795127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04034757 eV
energy without entropy = -417.04212944 energy(sigma->0) = -417.04094153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15400
total energy-change (2. order) :-0.2629562E+00 (-0.1099031E-02)
number of electron 674.0000009 magnetization -0.0365499
augmentation part 200.1310635 magnetization -0.0187527
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.364386 electrons x Angstroem
Tr[quadrupol] -14406.231747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003884 eV
added-field ion interaction -33.608837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74759E-01 rms(broyden)= 0.74748E-01
rms(prec ) = 0.89118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
23.5454 4.2983 2.8040 2.5225 2.1040 1.3218 1.3218 1.2340 1.2340 1.2240
0.9092 0.9092 0.6017 0.6017 0.6930 0.6037 0.6037 0.5883 0.5883 0.4778
0.4778 0.3946 0.3946 0.0829 0.3400 0.3400 0.1214 0.3040 0.2844 0.2844
0.2704 0.2446 0.2411 0.2274 0.2164 0.1588 0.1697 0.1717 0.1930 0.1852
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.03949543
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400162.98528205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67562725
PAW double counting = 61656.91226519 -60035.48833069
entropy T*S EENTRO = 0.00040116
eigenvalues EBANDS = -2404.17851257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30330374 eV
energy without entropy = -417.30370489 energy(sigma->0) = -417.30343745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13036
total energy-change (2. order) :-0.2414625E-01 (-0.4574786E-03)
number of electron 674.0000009 magnetization -0.3567957
augmentation part 200.1277743 magnetization -0.2601960
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.373378 electrons x Angstroem
Tr[quadrupol] -14405.901292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction -41.122333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71308E-01 rms(broyden)= 0.71308E-01
rms(prec ) = 0.80112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
23.7909 5.0540 2.8983 2.2260 2.2260 1.3099 1.3099 1.3092 1.3092 1.2491
1.0118 1.0118 0.6090 0.6090 0.7086 0.7086 0.6563 0.5773 0.5773 0.5106
0.5106 0.4136 0.4136 0.0835 0.3830 0.3387 0.3387 0.1228 0.2976 0.2842
0.2842 0.2635 0.2437 0.2437 0.2287 0.2163 0.1587 0.1932 0.1847 0.1847
0.1711 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.52580523
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400162.37959356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65503762
PAW double counting = 61658.66081881 -60037.27461339
entropy T*S EENTRO = 0.00128627
eigenvalues EBANDS = -2397.23722350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32744999 eV
energy without entropy = -417.32873626 energy(sigma->0) = -417.32787874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13451
total energy-change (2. order) :-0.6467683E-01 (-0.5308573E-03)
number of electron 674.0000009 magnetization -0.2881089
augmentation part 200.1258388 magnetization -0.1432653
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.367272 electrons x Angstroem
Tr[quadrupol] -14405.701521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003946 eV
added-field ion interaction -42.641512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92589E-01 rms(broyden)= 0.92588E-01
rms(prec ) = 0.11226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
23.8698 5.9189 3.0344 1.9749 1.9749 1.3134 1.3134 1.4200 1.2986 1.2986
1.0361 1.0361 0.8632 0.8632 0.6371 0.6371 0.5780 0.5780 0.5703 0.5703
0.5526 0.4832 0.0803 0.4029 0.4029 0.1203 0.3500 0.3500 0.3104 0.2885
0.2826 0.2826 0.1586 0.1714 0.1701 0.1848 0.1848 0.1925 0.2165 0.2287
0.2555 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.00675866
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400159.78470402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61093200
PAW double counting = 61659.41360242 -60038.02105233
entropy T*S EENTRO = 0.00192980
eigenvalues EBANDS = -2398.34062588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39212682 eV
energy without entropy = -417.39405661 energy(sigma->0) = -417.39277008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12970
total energy-change (2. order) :-0.8552041E-01 (-0.4471454E-03)
number of electron 674.0000009 magnetization -0.1393028
augmentation part 200.1292155 magnetization -0.0197359
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.355024 electrons x Angstroem
Tr[quadrupol] -14405.279837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003687 eV
added-field ion interaction -42.278774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76737E-01 rms(broyden)= 0.76737E-01
rms(prec ) = 0.92502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
23.8615 7.0171 3.0462 2.4455 2.0532 2.0532 1.3165 1.3165 1.2510 1.2510
0.9385 0.9385 0.8195 0.8195 0.6471 0.6471 0.6758 0.6758 0.5770 0.5770
0.5229 0.5229 0.0808 0.4226 0.3992 0.3992 0.3596 0.1235 0.3223 0.3103
0.2917 0.2713 0.2713 0.1586 0.1717 0.1700 0.1847 0.1847 0.1925 0.2165
0.2287 0.2442 0.2442 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.36975556
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400152.00300700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52342444
PAW double counting = 61658.15088149 -60036.70768174
entropy T*S EENTRO = 0.00184607
eigenvalues EBANDS = -2406.53389859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47764723 eV
energy without entropy = -417.47949330 energy(sigma->0) = -417.47826258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14116
total energy-change (2. order) :-0.1224348E+00 (-0.9569431E-03)
number of electron 674.0000009 magnetization -0.0142746
augmentation part 200.1334142 magnetization 0.0592361
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.341568 electrons x Angstroem
Tr[quadrupol] -14404.742872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003413 eV
added-field ion interaction -40.676295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52673E-01 rms(broyden)= 0.52670E-01
rms(prec ) = 0.60992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
20.3222 6.5714 2.6247 2.6247 1.0093 1.0093 1.3821 1.3821 1.1763 1.1763
1.1925 0.8846 0.8846 0.6633 0.6633 0.6328 0.6045 0.5032 0.5032 0.4308
0.4308 0.3714 0.2566 0.2566 0.1233 0.1233 0.3397 0.1471 0.3004 0.3004
0.1694 0.1694 0.1911 0.1911 0.2059 0.2120 0.2704 0.2704 0.2503 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.97250858
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400140.78595144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38983820
PAW double counting = 61655.96037675 -60034.43949721
entropy T*S EENTRO = 0.00153317
eigenvalues EBANDS = -2419.41992258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60008199 eV
energy without entropy = -417.60161515 energy(sigma->0) = -417.60059304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12564
total energy-change (2. order) :-0.5294593E-01 (-0.3020080E-03)
number of electron 674.0000009 magnetization 0.1037954
augmentation part 200.1347633 magnetization 0.1389408
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.326707 electrons x Angstroem
Tr[quadrupol] -14404.546684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003123 eV
added-field ion interaction -37.931805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47104E-01 rms(broyden)= 0.47104E-01
rms(prec ) = 0.55275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
20.0648 8.0211 2.5866 2.5866 1.4311 1.4311 0.9689 0.9689 1.1646 1.1646
1.1793 1.0128 1.0128 0.6931 0.6931 0.6156 0.6156 0.5816 0.5816 0.4668
0.4668 0.1223 0.1223 0.2553 0.2553 0.3771 0.3689 0.1485 0.1701 0.1701
0.1899 0.1899 0.3051 0.3051 0.2936 0.2864 0.2051 0.2145 0.2595 0.2483
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.71728890
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400135.04142518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33573672
PAW double counting = 61657.00913916 -60035.46781387
entropy T*S EENTRO = 0.00141355
eigenvalues EBANDS = -2427.92839974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65302792 eV
energy without entropy = -417.65444147 energy(sigma->0) = -417.65349910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.4919720E-01 (-0.2880330E-03)
number of electron 674.0000009 magnetization 0.1695886
augmentation part 200.1401659 magnetization 0.1645184
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.313103 electrons x Angstroem
Tr[quadrupol] -14404.356758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002868 eV
added-field ion interaction -33.549747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42729E-01 rms(broyden)= 0.42728E-01
rms(prec ) = 0.52217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
19.9961 8.9306 2.6779 2.6779 1.6590 0.9006 0.9006 1.3440 1.3440 1.2168
1.2168 1.2024 0.8588 0.8588 0.7771 0.6681 0.6681 0.5841 0.5117 0.5117
0.4936 0.4287 0.0917 0.2786 0.2786 0.3737 0.1248 0.3571 0.1513 0.1825
0.1825 0.1734 0.1702 0.2991 0.2991 0.2051 0.2163 0.2858 0.2774 0.2613
0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.09960206
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400127.50006438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28121290
PAW double counting = 61656.69922616 -60035.14382136
entropy T*S EENTRO = 0.00116741
eigenvalues EBANDS = -2439.86058046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70222512 eV
energy without entropy = -417.70339253 energy(sigma->0) = -417.70261426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.5411647E-01 (-0.2052896E-03)
number of electron 674.0000009 magnetization 0.1461860
augmentation part 200.1461240 magnetization 0.1200122
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.306023 electrons x Angstroem
Tr[quadrupol] -14404.133562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002740 eV
added-field ion interaction -32.791052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45132E-01 rms(broyden)= 0.45132E-01
rms(prec ) = 0.59492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
20.3534 9.5500 2.8987 2.8987 1.8356 1.4251 1.4251 0.9218 0.9218 1.2524
1.2524 1.2861 0.8804 0.8804 0.6758 0.6758 0.7048 0.7048 0.4881 0.4881
0.4952 0.4738 0.0814 0.4042 0.3735 0.2737 0.2737 0.1243 0.3385 0.2997
0.2997 0.1525 0.1821 0.1821 0.1734 0.1702 0.2044 0.2159 0.2844 0.2701
0.2596 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.85842528
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400122.08777983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22721677
PAW double counting = 61656.04539825 -60034.47818158
entropy T*S EENTRO = 0.00111585
eigenvalues EBANDS = -2446.04356887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75634159 eV
energy without entropy = -417.75745744 energy(sigma->0) = -417.75671354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.4294958E-01 (-0.7511528E-04)
number of electron 674.0000009 magnetization 0.1308461
augmentation part 200.1508888 magnetization 0.1059457
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.298336 electrons x Angstroem
Tr[quadrupol] -14404.597625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002604 eV
added-field ion interaction -21.285910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42172E-01 rms(broyden)= 0.42172E-01
rms(prec ) = 0.55945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
20.1733 10.6089 3.1989 2.9378 1.8840 1.4763 1.4763 1.2656 1.2656 0.8647
0.8647 1.2436 0.9096 0.9096 0.7522 0.7522 0.6506 0.6506 0.5985 0.5116
0.5116 0.4467 0.4467 0.3118 0.3118 0.0978 0.0978 0.3721 0.3483 0.1560
0.3152 0.1698 0.1708 0.1933 0.1933 0.2061 0.2154 0.2987 0.2987 0.2715
0.2715 0.2546 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.36370287
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400118.96838575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18245836
PAW double counting = 61656.28298878 -60034.71779995
entropy T*S EENTRO = 0.00109305
eigenvalues EBANDS = -2460.66438107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79929117 eV
energy without entropy = -417.80038422 energy(sigma->0) = -417.79965552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.3092136E-01 (-0.3651292E-04)
number of electron 674.0000009 magnetization 0.1441261
augmentation part 200.1529387 magnetization 0.1200752
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.293260 electrons x Angstroem
Tr[quadrupol] -14404.774876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002516 eV
added-field ion interaction -16.548814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36101E-01 rms(broyden)= 0.36101E-01
rms(prec ) = 0.47045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
10.9233 10.9233 3.3132 2.6091 1.4824 1.4824 1.4643 1.4643 0.7554 0.7554
0.9427 0.8038 0.8038 0.6033 0.6033 0.6785 0.6047 0.6047 0.5163 0.0947
0.0947 0.3090 0.3090 0.4034 0.4034 0.3616 0.3482 0.3161 0.1550 0.1952
0.1952 0.1699 0.1699 0.2966 0.2164 0.2690 0.2690 0.2542 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.10088675
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400116.90213499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15363761
PAW double counting = 61657.32981161 -60035.77241830
entropy T*S EENTRO = 0.00112558
eigenvalues EBANDS = -2467.46215334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83021253 eV
energy without entropy = -417.83133811 energy(sigma->0) = -417.83058772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.2078044E-01 (-0.2931877E-04)
number of electron 674.0000009 magnetization 0.0975691
augmentation part 200.1557136 magnetization 0.0692040
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.285983 electrons x Angstroem
Tr[quadrupol] -14404.711105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002393 eV
added-field ion interaction -15.284915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34708E-01 rms(broyden)= 0.34707E-01
rms(prec ) = 0.45456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
11.0424 11.0424 3.5001 2.6592 1.5841 1.5841 1.3755 1.3755 1.2483 0.7322
0.7322 0.8595 0.8595 0.7676 0.6244 0.6244 0.6366 0.5870 0.5870 0.4901
0.4409 0.0955 0.0955 0.3130 0.3130 0.3712 0.3581 0.3389 0.1553 0.1698
0.1698 0.1953 0.1953 0.3007 0.2155 0.2819 0.2664 0.2664 0.2518 0.2415
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36490878
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400113.78625617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13212684
PAW double counting = 61658.30345690 -60036.74753822
entropy T*S EENTRO = 0.00107948
eigenvalues EBANDS = -2471.83980312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85099296 eV
energy without entropy = -417.85207245 energy(sigma->0) = -417.85135279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.1194280E-01 (-0.3250408E-04)
number of electron 674.0000009 magnetization 0.0106984
augmentation part 200.1575634 magnetization -0.0068356
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.276984 electrons x Angstroem
Tr[quadrupol] -14404.700452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002244 eV
added-field ion interaction -13.977556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27198E-01 rms(broyden)= 0.27198E-01
rms(prec ) = 0.34023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
12.5855 9.2602 4.2996 2.6032 1.7579 1.7579 1.6712 1.3550 1.3550 0.7461
0.7461 0.8403 0.8403 0.9044 0.6952 0.6001 0.6001 0.5803 0.5803 0.4928
0.4928 0.0938 0.0938 0.4158 0.3157 0.3157 0.3697 0.3515 0.3140 0.1553
0.1698 0.1698 0.1950 0.1950 0.3005 0.2152 0.2813 0.2659 0.2659 0.2517
0.2411 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.67241598
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400111.37649312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12379038
PAW double counting = 61659.99497572 -60038.44758849
entropy T*S EENTRO = 0.00113195
eigenvalues EBANDS = -2475.55220073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86293576 eV
energy without entropy = -417.86406771 energy(sigma->0) = -417.86331308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11863
total energy-change (2. order) :-0.4610581E-02 (-0.3908063E-04)
number of electron 674.0000009 magnetization -0.0206176
augmentation part 200.1607901 magnetization -0.0182468
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.266744 electrons x Angstroem
Tr[quadrupol] -14404.605022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002082 eV
added-field ion interaction -13.460794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22996E-01 rms(broyden)= 0.22995E-01
rms(prec ) = 0.28173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
12.7763 9.0014 5.2751 2.3665 2.3665 1.6367 1.6367 1.4064 1.4064 0.7456
0.7456 1.0612 0.8313 0.8313 0.7313 0.6407 0.6407 0.6172 0.5401 0.5401
0.5238 0.0915 0.0915 0.4193 0.3107 0.3107 0.3669 0.3669 0.3496 0.1554
0.1701 0.1695 0.1955 0.1955 0.3090 0.2149 0.2992 0.2737 0.2649 0.2649
0.2493 0.2412 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.18934067
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400107.95738648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11977809
PAW double counting = 61661.02799440 -60039.48650821
entropy T*S EENTRO = 0.00117970
eigenvalues EBANDS = -2479.48297706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86754634 eV
energy without entropy = -417.86872604 energy(sigma->0) = -417.86793958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) :-0.2628123E-03 (-0.1740712E-04)
number of electron 674.0000009 magnetization -0.0249797
augmentation part 200.1633268 magnetization -0.0163469
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.257370 electrons x Angstroem
Tr[quadrupol] -14404.478968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001938 eV
added-field ion interaction -12.987768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21109E-01 rms(broyden)= 0.21108E-01
rms(prec ) = 0.25906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
12.7543 9.2571 5.6864 2.5370 2.5370 1.5866 1.5866 1.3708 1.3274 1.3274
0.7461 0.7461 0.8416 0.8416 0.7546 0.6753 0.6753 0.6437 0.5178 0.5178
0.5250 0.5250 0.0928 0.0928 0.4203 0.3215 0.3215 0.3653 0.3554 0.3449
0.1548 0.1703 0.1697 0.1958 0.1958 0.3011 0.3011 0.2149 0.2738 0.2632
0.2632 0.2509 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66251119
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400104.56997414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11798563
PAW double counting = 61661.29636735 -60039.75580195
entropy T*S EENTRO = 0.00118143
eigenvalues EBANDS = -2483.34111120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86780916 eV
energy without entropy = -417.86899058 energy(sigma->0) = -417.86820296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9819
total energy-change (2. order) : 0.3056352E-03 (-0.1454512E-04)
number of electron 674.0000009 magnetization -0.0351399
augmentation part 200.1650521 magnetization -0.0266113
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.246964 electrons x Angstroem
Tr[quadrupol] -14404.345211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction -12.462651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19314E-01 rms(broyden)= 0.19314E-01
rms(prec ) = 0.23575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
11.8433 6.4476 4.3323 2.5107 2.5107 2.0121 1.3888 1.1834 1.1834 0.6944
0.6944 1.1577 0.8894 0.5849 0.5849 0.6976 0.6976 0.5932 0.5097 0.5097
0.0437 0.4092 0.4092 0.3433 0.3433 0.1422 0.1422 0.1693 0.1778 0.1778
0.3498 0.3122 0.2964 0.2985 0.2694 0.2625 0.2396 0.2396 0.2397 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.18778159
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400101.23833035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11841447
PAW double counting = 61661.91468420 -60040.37659213
entropy T*S EENTRO = 0.00117905
eigenvalues EBANDS = -2487.19567291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86750352 eV
energy without entropy = -417.86868257 energy(sigma->0) = -417.86789654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) : 0.1838425E-02 (-0.3384021E-04)
number of electron 674.0000009 magnetization -0.0465867
augmentation part 200.1680791 magnetization -0.0353751
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.229614 electrons x Angstroem
Tr[quadrupol] -14404.097826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001542 eV
added-field ion interaction -12.272148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16287E-01 rms(broyden)= 0.16286E-01
rms(prec ) = 0.19791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
12.0909 6.3547 5.2395 2.5500 2.5500 1.9581 1.5546 1.1747 1.1747 1.2058
0.6750 0.6750 0.9195 0.5982 0.5982 0.7037 0.7037 0.6603 0.6178 0.5215
0.5215 0.0357 0.4046 0.3342 0.3342 0.3724 0.3491 0.1516 0.1516 0.1759
0.1759 0.1691 0.2990 0.2975 0.2861 0.2705 0.2613 0.2399 0.2399 0.2391
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37852572
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400095.80967599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12159789
PAW double counting = 61663.11193060 -60041.57837019
entropy T*S EENTRO = 0.00119170
eigenvalues EBANDS = -2492.81189739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86566509 eV
energy without entropy = -417.86685680 energy(sigma->0) = -417.86606233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9790
total energy-change (2. order) : 0.1484617E-02 (-0.1293318E-04)
number of electron 674.0000009 magnetization -0.0520925
augmentation part 200.1699515 magnetization -0.0403003
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.216791 electrons x Angstroem
Tr[quadrupol] -14403.921486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction -12.233647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14653E-01 rms(broyden)= 0.14652E-01
rms(prec ) = 0.17559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
12.1083 6.8652 6.0797 2.5550 2.5550 1.9005 1.5805 1.1666 1.1666 1.2398
0.6528 0.6528 0.9982 0.8284 0.8284 0.6119 0.6119 0.6897 0.6062 0.0408
0.5140 0.5140 0.3374 0.3374 0.1377 0.1441 0.3925 0.3925 0.3527 0.3527
0.1865 0.1741 0.1691 0.2991 0.2975 0.2874 0.2705 0.2357 0.2483 0.2483
0.2542 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41719451
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400092.22069978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12488857
PAW double counting = 61663.75977935 -60042.22981539
entropy T*S EENTRO = 0.00121908
eigenvalues EBANDS = -2496.43777936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86418048 eV
energy without entropy = -417.86539955 energy(sigma->0) = -417.86458684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9661
total energy-change (2. order) : 0.1460058E-02 (-0.1486146E-04)
number of electron 674.0000009 magnetization -0.0398843
augmentation part 200.1718150 magnetization -0.0281021
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.204082 electrons x Angstroem
Tr[quadrupol] -14403.789663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction -11.516482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14074E-01 rms(broyden)= 0.14073E-01
rms(prec ) = 0.17018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
12.1489 7.7542 5.9126 2.6297 2.6297 1.9138 1.4152 1.4152 1.1875 1.1875
0.6919 0.6919 1.1187 0.9425 0.9425 0.5802 0.5802 0.6934 0.6015 0.5556
0.5556 0.0479 0.4816 0.4296 0.3434 0.3434 0.3622 0.3540 0.1430 0.1507
0.1739 0.1687 0.1860 0.2978 0.2990 0.2903 0.2708 0.2553 0.2553 0.2305
0.2407 0.2407 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13451575
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400088.73151042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12957987
PAW double counting = 61664.58004198 -60043.05411462
entropy T*S EENTRO = 0.00124044
eigenvalues EBANDS = -2500.64350597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86272042 eV
energy without entropy = -417.86396086 energy(sigma->0) = -417.86313390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9655
total energy-change (2. order) : 0.5889304E-03 (-0.1362140E-04)
number of electron 674.0000009 magnetization -0.0283924
augmentation part 200.1736574 magnetization -0.0196504
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.189281 electrons x Angstroem
Tr[quadrupol] -14403.426664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction -15.199246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14550E-01 rms(broyden)= 0.14549E-01
rms(prec ) = 0.18409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
11.9850 8.7733 5.8143 2.6377 2.6377 1.9275 1.5083 1.5083 1.3051 1.3051
0.7638 0.7638 1.1374 0.9313 0.9313 0.5714 0.5714 0.6932 0.6272 0.5746
0.5746 0.0534 0.4816 0.4816 0.0972 0.3421 0.3421 0.3858 0.1545 0.3538
0.1715 0.1691 0.1914 0.3336 0.2228 0.3049 0.2991 0.2889 0.2327 0.2593
0.2593 0.2704 0.2456 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.45192298
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400085.46516770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13282009
PAW double counting = 61665.30289194 -60043.77982887
entropy T*S EENTRO = 0.00126964
eigenvalues EBANDS = -2500.22707211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86213149 eV
energy without entropy = -417.86340113 energy(sigma->0) = -417.86255470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8842
total energy-change (2. order) : 0.6231126E-03 (-0.9296152E-05)
number of electron 674.0000009 magnetization -0.0180896
augmentation part 200.1755359 magnetization -0.0121741
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.179290 electrons x Angstroem
Tr[quadrupol] -14403.235854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000940 eV
added-field ion interaction -16.001770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12309E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.15603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
10.7132 4.9850 3.0339 3.0339 2.2263 1.8411 1.8411 1.2895 1.2895 1.0207
1.0207 1.0394 0.7700 0.7700 0.7507 0.6307 0.6307 0.0428 0.5396 0.5396
0.4313 0.4313 0.1216 0.3990 0.3990 0.1714 0.1697 0.1697 0.1930 0.3333
0.3130 0.3068 0.2937 0.2749 0.2749 0.2718 0.2368 0.2491 0.2441 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64950615
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400082.44886051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13377488
PAW double counting = 61665.72356455 -60044.20106571
entropy T*S EENTRO = 0.00123770
eigenvalues EBANDS = -2502.44069797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86150838 eV
energy without entropy = -417.86274608 energy(sigma->0) = -417.86192094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) : 0.2994880E-03 (-0.1391737E-04)
number of electron 674.0000009 magnetization -0.0125705
augmentation part 200.1787504 magnetization -0.0104366
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.170448 electrons x Angstroem
Tr[quadrupol] -14403.130354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -14.195458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76076E-02 rms(broyden)= 0.76067E-02
rms(prec ) = 0.93479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
10.9541 6.1198 3.0232 3.0232 2.2590 1.8285 1.8285 1.3073 1.3073 1.1974
0.9647 0.9647 0.8185 0.7371 0.7371 0.6571 0.6571 0.0399 0.5444 0.5444
0.5427 0.4226 0.4226 0.1098 0.3910 0.3910 0.1719 0.1694 0.1694 0.1891
0.3298 0.2206 0.3028 0.2946 0.2436 0.2436 0.2513 0.2652 0.2652 0.2805
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45590853
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400078.31885610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12969757
PAW double counting = 61665.67988177 -60044.15510307
entropy T*S EENTRO = 0.00119450
eigenvalues EBANDS = -2508.37496462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86120889 eV
energy without entropy = -417.86240339 energy(sigma->0) = -417.86160705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8815
total energy-change (2. order) : 0.4429170E-03 (-0.1076927E-04)
number of electron 674.0000009 magnetization -0.0091118
augmentation part 200.1806256 magnetization -0.0081118
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.159349 electrons x Angstroem
Tr[quadrupol] -14403.067915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction -12.320202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56329E-02 rms(broyden)= 0.56321E-02
rms(prec ) = 0.68783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
11.2485 7.8619 3.0242 3.0242 1.9174 1.9174 1.7095 1.7095 1.2669 1.2669
1.0874 1.0874 0.9376 0.7422 0.7422 0.6759 0.6759 0.0460 0.6257 0.5559
0.5559 0.4242 0.4242 0.1088 0.4037 0.4037 0.3795 0.1759 0.1705 0.1705
0.1699 0.3281 0.2222 0.3031 0.2435 0.2435 0.2514 0.2913 0.2848 0.2631
0.2689 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.33127213
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400075.01051569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13146219
PAW double counting = 61666.21894526 -60044.69458037
entropy T*S EENTRO = 0.00118108
eigenvalues EBANDS = -2513.55956311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86076597 eV
energy without entropy = -417.86194705 energy(sigma->0) = -417.86115967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7891
total energy-change (2. order) : 0.2916354E-03 (-0.5885456E-05)
number of electron 674.0000009 magnetization -0.0076085
augmentation part 200.1818074 magnetization -0.0068426
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.150665 electrons x Angstroem
Tr[quadrupol] -14403.017228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -11.199277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47892E-02 rms(broyden)= 0.47884E-02
rms(prec ) = 0.57437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
11.5767 8.8225 3.0225 3.0225 1.9565 1.9565 1.7885 1.7885 1.2959 1.2959
1.0877 1.0877 0.9585 0.7579 0.7579 0.7669 0.0396 0.6478 0.6478 0.5752
0.5752 0.4319 0.4319 0.4742 0.1064 0.4030 0.3815 0.1758 0.1687 0.1726
0.1707 0.3431 0.3298 0.2106 0.3033 0.2898 0.2848 0.2437 0.2437 0.2502
0.2624 0.2624 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45227579
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400072.77300637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13305753
PAW double counting = 61666.78564362 -60045.26147852
entropy T*S EENTRO = 0.00118918
eigenvalues EBANDS = -2516.91918810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86047434 eV
energy without entropy = -417.86166352 energy(sigma->0) = -417.86087073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6897
total energy-change (2. order) :-0.2294724E-04 (-0.2367734E-05)
number of electron 674.0000009 magnetization -0.0060626
augmentation part 200.1825098 magnetization -0.0053356
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.145831 electrons x Angstroem
Tr[quadrupol] -14403.035336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000622 eV
added-field ion interaction -9.534623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41269E-02 rms(broyden)= 0.41265E-02
rms(prec ) = 0.50044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
12.9439 9.5359 3.2214 2.7757 2.1574 2.1574 1.8505 1.8505 1.3092 1.3092
1.0509 1.0509 0.9539 0.8404 0.7860 0.7860 0.6636 0.6306 0.6306 0.5584
0.5584 0.0431 0.4289 0.4289 0.1043 0.4031 0.3812 0.3679 0.1664 0.1760
0.1693 0.1695 0.3298 0.2144 0.2255 0.3067 0.2979 0.2827 0.2827 0.2438
0.2493 0.2493 0.2729 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11697175
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400071.43506889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13372702
PAW double counting = 61667.06489046 -60045.54023742
entropy T*S EENTRO = 0.00120347
eigenvalues EBANDS = -2519.92301622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86049728 eV
energy without entropy = -417.86170075 energy(sigma->0) = -417.86089844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7249
total energy-change (2. order) : 0.3498955E-04 (-0.3475178E-05)
number of electron 674.0000009 magnetization -0.0019370
augmentation part 200.1836097 magnetization -0.0014307
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.139831 electrons x Angstroem
Tr[quadrupol] -14403.155786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction -5.387532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29366E-02 rms(broyden)= 0.29360E-02
rms(prec ) = 0.35173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
12.7328 8.6208 2.5539 2.5539 2.2030 2.2030 1.8076 1.4462 1.3682 1.0563
0.9522 0.9522 0.7456 0.7456 0.7444 0.7444 0.0407 0.6338 0.5802 0.5482
0.5482 0.4831 0.1271 0.4049 0.1765 0.1765 0.1694 0.1694 0.3802 0.3594
0.3333 0.2130 0.3094 0.2970 0.2850 0.2717 0.2646 0.2425 0.2480 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26411250
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400069.64178990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13431572
PAW double counting = 61667.35735655 -60045.83266637
entropy T*S EENTRO = 0.00118262
eigenvalues EBANDS = -2525.86400596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86046229 eV
energy without entropy = -417.86164492 energy(sigma->0) = -417.86085650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8389
total energy-change (2. order) : 0.6040324E-04 (-0.8322454E-05)
number of electron 674.0000009 magnetization -0.0016504
augmentation part 200.1852895 magnetization -0.0019383
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.128263 electrons x Angstroem
Tr[quadrupol] -14403.071987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -4.176437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24810E-02 rms(broyden)= 0.24796E-02
rms(prec ) = 0.33589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
12.7372 8.6596 2.6270 2.6270 2.2177 2.2177 1.7964 1.4288 1.3675 1.0772
0.9578 0.8888 0.8006 0.8006 0.7254 0.7254 0.6673 0.5798 0.5798 0.5796
0.0394 0.4740 0.4069 0.3833 0.1442 0.3598 0.1778 0.1737 0.1694 0.1694
0.2032 0.3290 0.3084 0.3084 0.2971 0.2730 0.2730 0.2641 0.2424 0.2478
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47529824
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400066.82290277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13562694
PAW double counting = 61667.88686493 -60046.36219345
entropy T*S EENTRO = 0.00118731
eigenvalues EBANDS = -2529.89531563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86040189 eV
energy without entropy = -417.86158920 energy(sigma->0) = -417.86079766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) :-0.5446915E-04 (-0.5113708E-06)
number of electron 674.0000009 magnetization -0.0022616
augmentation part 200.1855700 magnetization -0.0026338
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.126253 electrons x Angstroem
Tr[quadrupol] -14403.070160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -3.734300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20971E-02 rms(broyden)= 0.20968E-02
rms(prec ) = 0.28787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
12.6769 8.7285 2.6592 2.6592 2.2562 2.2562 1.8371 1.4231 1.3519 1.3034
0.8943 0.8943 0.8180 0.8180 0.7519 0.7519 0.0393 0.6856 0.5952 0.5952
0.5839 0.4730 0.1274 0.4242 0.4034 0.3805 0.3805 0.1688 0.1704 0.1749
0.1749 0.2006 0.3414 0.3256 0.3093 0.2972 0.2739 0.2739 0.2640 0.2425
0.2481 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91745070
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400066.40837550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13568562
PAW double counting = 61667.93029656 -60046.40572337
entropy T*S EENTRO = 0.00118117
eigenvalues EBANDS = -2530.75200409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86045636 eV
energy without entropy = -417.86163754 energy(sigma->0) = -417.86085009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5732
total energy-change (2. order) :-0.4466551E-04 (-0.5269799E-06)
number of electron 674.0000009 magnetization -0.0024242
augmentation part 200.1859125 magnetization -0.0025830
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.123660 electrons x Angstroem
Tr[quadrupol] -14403.042159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -3.657591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14917E-02 rms(broyden)= 0.14913E-02
rms(prec ) = 0.20702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
12.8427 8.7473 2.7123 2.7123 2.2763 2.2763 1.8319 1.7373 1.3784 1.3784
1.0474 0.9379 0.9379 0.7599 0.7599 0.7659 0.7659 0.0383 0.6536 0.5760
0.5760 0.5791 0.4819 0.1289 0.4063 0.3835 0.3665 0.1689 0.1698 0.1754
0.1754 0.1944 0.3345 0.3345 0.3099 0.2973 0.2774 0.2737 0.2647 0.2342
0.2535 0.2455 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99417790
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400065.83431872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13593391
PAW double counting = 61668.02692362 -60046.50241139
entropy T*S EENTRO = 0.00118062
eigenvalues EBANDS = -2531.40301950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86050103 eV
energy without entropy = -417.86168164 energy(sigma->0) = -417.86089456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6118
total energy-change (2. order) :-0.8621909E-04 (-0.5801354E-06)
number of electron 674.0000009 magnetization -0.0019426
augmentation part 200.1862552 magnetization -0.0020290
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.120617 electrons x Angstroem
Tr[quadrupol] -14403.009306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -3.567595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48024E-03 rms(broyden)= 0.47908E-03
rms(prec ) = 0.59412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
12.9710 8.8909 3.0192 2.8728 2.2588 2.2588 1.9532 1.7374 1.3889 1.3889
1.0729 0.9353 0.9353 0.7849 0.7849 0.7622 0.7622 0.0257 0.6376 0.6376
0.5789 0.5566 0.5566 0.4320 0.1298 0.4033 0.3818 0.3665 0.1687 0.1700
0.1736 0.1756 0.1891 0.3391 0.2191 0.3224 0.3076 0.2972 0.2749 0.2742
0.2641 0.2455 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08419605
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400065.19712338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13621002
PAW double counting = 61668.15329198 -60046.62880586
entropy T*S EENTRO = 0.00117580
eigenvalues EBANDS = -2532.13056440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86058725 eV
energy without entropy = -417.86176304 energy(sigma->0) = -417.86097918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4683
total energy-change (2. order) :-0.6708836E-04 (-0.2242378E-06)
number of electron 674.0000009 magnetization -0.0018557
augmentation part 200.1864318 magnetization -0.0019540
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.118676 electrons x Angstroem
Tr[quadrupol] -14402.974737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -3.864277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33917E-03 rms(broyden)= 0.33786E-03
rms(prec ) = 0.42567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
8.7713 2.8335 2.0994 2.0994 2.1128 2.1128 1.8781 1.5130 1.2037 1.2037
0.9447 0.9190 0.9190 0.8170 0.0227 0.6694 0.6694 0.6646 0.6103 0.5560
0.5947 0.4322 0.4018 0.3891 0.1695 0.1741 0.1788 0.1865 0.1966 0.1966
0.3534 0.3435 0.3123 0.2459 0.2459 0.2915 0.2830 0.2741 0.2741 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78752787
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.88596191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13637610
PAW double counting = 61668.23435440 -60046.70982479
entropy T*S EENTRO = 0.00117333
eigenvalues EBANDS = -2532.14533188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86065433 eV
energy without entropy = -417.86182766 energy(sigma->0) = -417.86104544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3893
total energy-change (2. order) :-0.5932214E-04 (-0.1302383E-06)
number of electron 674.0000009 magnetization -0.0018847
augmentation part 200.1865768 magnetization -0.0019957
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.117147 electrons x Angstroem
Tr[quadrupol] -14402.962931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -3.814500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41125E-03 rms(broyden)= 0.41024E-03
rms(prec ) = 0.60248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
8.7719 3.3273 2.2177 2.2177 2.0478 2.0478 1.8855 1.7641 1.1757 1.1757
1.1402 0.9055 0.9055 0.0212 0.8077 0.7685 0.6636 0.6636 0.6488 0.5797
0.5797 0.5948 0.4066 0.3882 0.1697 0.1740 0.1779 0.1870 0.1969 0.1969
0.3677 0.3477 0.3303 0.3116 0.2456 0.2456 0.2624 0.2743 0.2743 0.2832
0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83731536
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.65738596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13657040
PAW double counting = 61668.30059770 -60046.77627229
entropy T*S EENTRO = 0.00117515
eigenvalues EBANDS = -2532.42374656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86071366 eV
energy without entropy = -417.86188880 energy(sigma->0) = -417.86110537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3089
total energy-change (2. order) :-0.7668215E-04 (-0.3546707E-07)
number of electron 674.0000009 magnetization -0.0017672
augmentation part 200.1865823 magnetization -0.0017717
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116485 electrons x Angstroem
Tr[quadrupol] -14402.943441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -4.140472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23330E-03 rms(broyden)= 0.23165E-03
rms(prec ) = 0.33798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
8.7808 3.6752 2.2729 2.2729 1.9377 1.9377 2.0224 1.9272 1.2518 1.2518
1.2035 0.9086 0.8830 0.8830 0.8228 0.0204 0.6707 0.6707 0.6598 0.6064
0.5956 0.5956 0.4505 0.4005 0.3762 0.3762 0.1699 0.1748 0.1748 0.1870
0.1953 0.1921 0.3480 0.3261 0.3116 0.2450 0.2462 0.2623 0.2727 0.2727
0.2843 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51134737
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.66757578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13660226
PAW double counting = 61668.32016632 -60046.79592247
entropy T*S EENTRO = 0.00117477
eigenvalues EBANDS = -2532.08761535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86079034 eV
energy without entropy = -417.86196511 energy(sigma->0) = -417.86118193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2783
total energy-change (2. order) :-0.5352684E-04 (-0.2301054E-07)
number of electron 674.0000009 magnetization -0.0016411
augmentation part 200.1865854 magnetization -0.0015868
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115975 electrons x Angstroem
Tr[quadrupol] -14402.943109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -4.122346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24585E-03 rms(broyden)= 0.24430E-03
rms(prec ) = 0.35857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
8.7859 4.0809 2.5235 2.1477 2.1477 1.9330 1.9330 1.9368 1.5559 1.2124
1.2124 0.9306 0.9306 0.9194 0.8265 0.0179 0.7167 0.7167 0.6624 0.6131
0.6131 0.6070 0.5137 0.4434 0.3863 0.3718 0.3579 0.1696 0.1751 0.1751
0.1953 0.1863 0.1871 0.3358 0.3146 0.3084 0.2450 0.2462 0.2853 0.2620
0.2708 0.2708 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52947730
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.69673215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13662964
PAW double counting = 61668.33345743 -60046.80932908
entropy T*S EENTRO = 0.00117358
eigenvalues EBANDS = -2532.07655313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86084386 eV
energy without entropy = -417.86201744 energy(sigma->0) = -417.86123506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.2876318E-04 (-0.2027512E-07)
number of electron 674.0000009 magnetization -0.0011704
augmentation part 200.1865834 magnetization -0.0011113
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115634 electrons x Angstroem
Tr[quadrupol] -14402.943187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -4.110241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27316E-03 rms(broyden)= 0.27177E-03
rms(prec ) = 0.39757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
8.9481 4.2829 2.7367 2.1261 2.1261 2.0045 2.0045 1.9480 1.6352 1.2084
1.2084 1.0248 0.9347 0.8912 0.8484 0.7636 0.7636 0.0165 0.6611 0.6209
0.6013 0.6013 0.5673 0.4481 0.4280 0.3856 0.1698 0.1752 0.1752 0.1957
0.1869 0.1856 0.3720 0.3457 0.3339 0.3098 0.2450 0.2462 0.2620 0.2620
0.2696 0.2801 0.2861 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54158403
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.72469696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13665150
PAW double counting = 61668.34181273 -60046.81780700
entropy T*S EENTRO = 0.00117423
eigenvalues EBANDS = -2532.06062369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86087263 eV
energy without entropy = -417.86204686 energy(sigma->0) = -417.86126404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2533
total energy-change (2. order) :-0.2429674E-04 (-0.1387603E-07)
number of electron 674.0000009 magnetization -0.0009055
augmentation part 200.1865737 magnetization -0.0009130
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115399 electrons x Angstroem
Tr[quadrupol] -14402.943387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -4.101885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19260E-03 rms(broyden)= 0.19062E-03
rms(prec ) = 0.27721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
8.0703 4.4539 2.6844 2.0197 2.0197 1.8301 1.6151 1.4717 1.4717 1.1347
1.0364 1.0364 0.9827 0.8914 0.8606 0.7949 0.0203 0.6842 0.6301 0.5799
0.5799 0.4930 0.4017 0.1739 0.1766 0.1881 0.1881 0.1946 0.3790 0.3685
0.3449 0.3317 0.3123 0.2461 0.2491 0.2594 0.2702 0.2756 0.2884 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54994178
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.75278742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13667031
PAW double counting = 61668.34773146 -60046.82382596
entropy T*S EENTRO = 0.00117354
eigenvalues EBANDS = -2532.04083317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86089692 eV
energy without entropy = -417.86207046 energy(sigma->0) = -417.86128810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1843309E-04 (-0.1671511E-07)
number of electron 674.0000009 magnetization -0.0006504
augmentation part 200.1865603 magnetization -0.0006493
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115169 electrons x Angstroem
Tr[quadrupol] -14402.943623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -4.093691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11383E-03 rms(broyden)= 0.11045E-03
rms(prec ) = 0.15718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
8.1403 4.6015 2.9425 1.9129 1.9129 1.8671 1.8671 1.5166 1.5166 1.1450
1.1450 1.1011 1.0123 0.8956 0.8956 0.8030 0.0203 0.7133 0.6264 0.6264
0.6215 0.5035 0.4581 0.3968 0.1739 0.1767 0.1879 0.1879 0.1941 0.3673
0.3530 0.3457 0.3288 0.3114 0.2460 0.2491 0.2562 0.2690 0.2759 0.2877
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55813793
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.78024636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13668496
PAW double counting = 61668.35263484 -60046.82879355
entropy T*S EENTRO = 0.00117261
eigenvalues EBANDS = -2532.02153833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86091536 eV
energy without entropy = -417.86208796 energy(sigma->0) = -417.86130623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.9511612E-05 (-0.1155336E-07)
number of electron 674.0000009 magnetization -0.0006504
augmentation part 200.1865603 magnetization -0.0006493
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.115029 electrons x Angstroem
Tr[quadrupol] -14402.960900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -3.745503 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90632676
Ewald energy TEWEN = 350151.77039923
-Hartree energ DENC = -400064.78985753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13669553
PAW double counting = 61668.35582100 -60046.83203413
entropy T*S EENTRO = 0.00117255
eigenvalues EBANDS = -2532.36008159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86092487 eV
energy without entropy = -417.86209742 energy(sigma->0) = -417.86131572
--------------------------------------------------------------------------------------------------------
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 -73.8467 2 -73.8415 3 -73.8502 4 -73.8337 5 -73.8529
6 -73.8244 7 -73.8430 8 -73.8513 9 -73.8211 10 -73.8395
11 -73.8361 12 -73.8377 13 -73.8262 14 -73.8292 15 -73.8432
16 -73.8349 17 -74.3569 18 -74.3574 19 -74.3656 20 -74.3523
21 -74.3516 22 -74.3573 23 -74.3558 24 -74.3393 25 -74.3625
26 -74.3681 27 -74.3501 28 -74.3365 29 -74.3702 30 -74.3580
31 -74.3308 32 -74.3658 33 -74.3649 34 -74.3341 35 -74.3783
36 -74.3519 37 -74.3383 38 -74.3505 39 -74.3497 40 -74.3440
41 -74.3578 42 -74.3667 43 -74.3691 44 -74.3503 45 -74.3513
46 -74.3558 47 -74.3552 48 -74.3415 49 -73.9781 50 -73.8069
51 -74.0372 52 -73.8214 53 -73.8441 54 -73.8580 55 -73.8408
56 -73.8635 57 -73.8146 58 -73.8327 59 -73.8484 60 -73.8556
61 -73.8686 62 -73.8436 63 -73.8755 64 -73.8624 65 -40.8072
66 -40.6298 67 -39.9542 68 -40.3525 69 -77.4221 70 -76.9252
71 -76.4899 72 -76.5525 73 -94.7973
E-fermi : -0.1907 XC(G=0): -5.1606 alpha+bet : -5.3894
Fermi energy: -0.1907175153
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2768 1.00000
2 -21.9146 1.00000
3 -21.3040 1.00000
4 -20.8594 1.00000
5 -10.4919 1.00000
6 -9.7837 1.00000
7 -9.5413 1.00000
8 -9.1572 1.00000
9 -8.4295 1.00000
10 -7.9526 1.00000
11 -7.9476 1.00000
12 -7.9439 1.00000
13 -7.9420 1.00000
14 -7.9375 1.00000
15 -7.9344 1.00000
16 -7.3323 1.00000
17 -7.2646 1.00000
18 -7.1646 1.00000
19 -7.0162 1.00000
20 -7.0124 1.00000
21 -7.0108 1.00000
22 -6.8792 1.00000
23 -6.8704 1.00000
24 -6.8687 1.00000
25 -6.8686 1.00000
26 -6.8620 1.00000
27 -6.8573 1.00000
28 -6.8529 1.00000
29 -6.8515 1.00000
30 -6.8495 1.00000
31 -6.5752 1.00000
32 -6.5692 1.00000
33 -6.4533 1.00000
34 -6.4101 1.00000
35 -6.4070 1.00000
36 -6.3919 1.00000
37 -6.1245 1.00000
38 -6.1152 1.00000
39 -6.1118 1.00000
40 -6.1096 1.00000
41 -6.1071 1.00000
42 -6.1041 1.00000
43 -6.1019 1.00000
44 -6.1009 1.00000
45 -6.0986 1.00000
46 -6.0944 1.00000
47 -6.0932 1.00000
48 -6.0915 1.00000
49 -6.0894 1.00000
50 -6.0882 1.00000
51 -6.0867 1.00000
52 -6.0132 1.00000
53 -6.0079 1.00000
54 -6.0065 1.00000
55 -5.9496 1.00000
56 -5.9487 1.00000
57 -5.9395 1.00000
58 -5.9341 1.00000
59 -5.9335 1.00000
60 -5.9294 1.00000
61 -5.7891 1.00000
62 -5.7623 1.00000
63 -5.7532 1.00000
64 -5.7496 1.00000
65 -5.7453 1.00000
66 -5.7434 1.00000
67 -5.6376 1.00000
68 -5.6239 1.00000
69 -5.6191 1.00000
70 -5.6157 1.00000
71 -5.6134 1.00000
72 -5.6114 1.00000
73 -5.5280 1.00000
74 -5.2790 1.00000
75 -5.2722 1.00000
76 -5.2719 1.00000
77 -5.2678 1.00000
78 -5.2668 1.00000
79 -5.2625 1.00000
80 -5.1933 1.00000
81 -5.1794 1.00000
82 -5.1764 1.00000
83 -5.1394 1.00000
84 -5.1107 1.00000
85 -5.1085 1.00000
86 -5.1065 1.00000
87 -5.1020 1.00000
88 -5.0791 1.00000
89 -5.0738 1.00000
90 -5.0735 1.00000
91 -5.0676 1.00000
92 -5.0673 1.00000
93 -5.0609 1.00000
94 -5.0566 1.00000
95 -4.7965 1.00000
96 -4.6922 1.00000
97 -4.6650 1.00000
98 -4.6622 1.00000
99 -4.6566 1.00000
100 -4.6488 1.00000
101 -4.6351 1.00000
102 -4.6137 1.00000
103 -4.6100 1.00000
104 -4.6090 1.00000
105 -4.6060 1.00000
106 -4.6020 1.00000
107 -4.5962 1.00000
108 -4.5941 1.00000
109 -4.5927 1.00000
110 -4.5911 1.00000
111 -4.5844 1.00000
112 -4.5766 1.00000
113 -4.5303 1.00000
114 -4.4753 1.00000
115 -4.4668 1.00000
116 -4.4650 1.00000
117 -4.4586 1.00000
118 -4.4572 1.00000
119 -4.3877 1.00000
120 -4.2860 1.00000
121 -4.1899 1.00000
122 -4.1859 1.00000
123 -4.1793 1.00000
124 -4.1758 1.00000
125 -4.1689 1.00000
126 -4.1655 1.00000
127 -4.1615 1.00000
128 -4.1574 1.00000
129 -4.1114 1.00000
130 -4.0926 1.00000
131 -4.0894 1.00000
132 -4.0784 1.00000
133 -4.0470 1.00000
134 -4.0265 1.00000
135 -4.0191 1.00000
136 -4.0123 1.00000
137 -4.0072 1.00000
138 -4.0046 1.00000
139 -3.9680 1.00000
140 -3.8888 1.00000
141 -3.8796 1.00000
142 -3.8725 1.00000
143 -3.8712 1.00000
144 -3.8682 1.00000
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146 -3.8493 1.00000
147 -3.8474 1.00000
148 -3.8394 1.00000
149 -3.7807 1.00000
150 -3.7383 1.00000
151 -3.7367 1.00000
152 -3.6476 1.00000
153 -3.6410 1.00000
154 -3.6390 1.00000
155 -3.6368 1.00000
156 -3.6235 1.00000
157 -3.6176 1.00000
158 -3.5452 1.00000
159 -3.5377 1.00000
160 -3.5337 1.00000
161 -3.4045 1.00000
162 -3.3918 1.00000
163 -3.3885 1.00000
164 -3.3862 1.00000
165 -3.3842 1.00000
166 -3.3731 1.00000
167 -3.3159 1.00000
168 -3.3057 1.00000
169 -3.2887 1.00000
170 -3.2870 1.00000
171 -3.2786 1.00000
172 -3.2725 1.00000
173 -3.2696 1.00000
174 -3.2629 1.00000
175 -3.2312 1.00000
176 -3.2170 1.00000
177 -3.2097 1.00000
178 -3.2010 1.00000
179 -3.1949 1.00000
180 -3.1922 1.00000
181 -3.1911 1.00000
182 -3.1889 1.00000
183 -3.1876 1.00000
184 -3.1853 1.00000
185 -3.1837 1.00000
186 -3.1820 1.00000
187 -3.1809 1.00000
188 -3.1760 1.00000
189 -3.1698 1.00000
190 -3.1657 1.00000
191 -3.1627 1.00000
192 -3.1612 1.00000
193 -3.1538 1.00000
194 -3.1487 1.00000
195 -3.1421 1.00000
196 -3.0596 1.00000
197 -3.0559 1.00000
198 -3.0527 1.00000
199 -3.0464 1.00000
200 -3.0444 1.00000
201 -3.0387 1.00000
202 -3.0100 1.00000
203 -2.9974 1.00000
204 -2.9932 1.00000
205 -2.9765 1.00000
206 -2.9667 1.00000
207 -2.9575 1.00000
208 -2.9264 1.00000
209 -2.8931 1.00000
210 -2.8921 1.00000
211 -2.8795 1.00000
212 -2.8711 1.00000
213 -2.8640 1.00000
214 -2.8548 1.00000
215 -2.8521 1.00000
216 -2.8443 1.00000
217 -2.7492 1.00000
218 -2.5388 1.00000
219 -2.4830 1.00000
220 -2.4799 1.00000
221 -2.4775 1.00000
222 -2.4729 1.00000
223 -2.4671 1.00000
224 -2.4648 1.00000
225 -2.4219 1.00000
226 -2.4201 1.00000
227 -2.4163 1.00000
228 -2.4128 1.00000
229 -2.4109 1.00000
230 -2.4030 1.00000
231 -2.3590 1.00000
232 -2.3557 1.00000
233 -2.3510 1.00000
234 -2.2973 1.00000
235 -2.2870 1.00000
236 -2.2740 1.00000
237 -2.2131 1.00000
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spin component 2
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0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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) -37.63187
E6 (eV) : -19.8904
E8 (eV) : -17.7414
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385859.85458385092.06345************ -280.57544 144.85621 157.62031
Hartree396058.83909395435.29775************ -144.63751 117.77307 170.25697
E(xc) -2990.08722 -2990.58681 -3010.00652 -0.52936 0.09422 -0.16313
Local ************************800036.66818 401.21631 -258.22185 -330.94598
n-local 306.55706 307.29931 241.04712 -0.49799 -0.60396 -0.29998
augment 3336.15304 3335.94865 3452.04776 0.88014 -0.43559 -0.03267
Kinetic 9846.70637 9850.61366 10181.15613 23.99222 -4.03735 3.89230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60903 -39.54480 -26.57786 0.00743 -0.01321 -0.03624
-------------------------------------------------------------------------------------
Total -68.29816 -67.61599 -1.78812 -0.14420 -0.58845 0.29157
in kB -35.38234 -35.02894 -0.92635 -0.07470 -0.30485 0.15105
external pressure = -23.78 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.135E+01 0.851E+00 0.286E+04 0.135E+01 -.825E+00 -.286E+04 0.343E-02 -.266E-01 -.100E+01 -.406E-05 -.333E-05 0.713E-03
-.182E+00 -.179E+01 0.287E+04 0.185E+00 0.179E+01 -.286E+04 -.139E-02 0.997E-04 -.101E+01 -.496E-03 -.204E-03 0.966E-03
-.438E+00 -.629E-01 0.287E+04 0.433E+00 0.773E-01 -.287E+04 0.545E-02 -.158E-01 -.104E+01 -.410E-03 0.345E-03 0.928E-03
-.698E+00 -.192E+01 0.287E+04 0.680E+00 0.192E+01 -.287E+04 0.183E-01 -.110E-02 -.108E+01 -.171E-03 -.287E-03 0.120E-02
-.131E+01 0.565E+00 0.286E+04 0.130E+01 -.587E+00 -.286E+04 0.116E-01 0.212E-01 -.104E+01 0.299E-03 0.475E-04 0.693E-03
-.284E+01 -.149E+01 0.286E+04 0.275E+01 0.144E+01 -.286E+04 0.857E-01 0.456E-01 -.106E+01 0.329E-03 -.361E-03 0.710E-03
-.168E+01 0.305E+00 0.287E+04 0.168E+01 -.329E+00 -.287E+04 0.613E-02 0.220E-01 -.107E+01 0.961E-04 0.212E-03 0.404E-03
-.216E+00 -.121E+01 0.286E+04 0.202E+00 0.122E+01 -.286E+04 0.140E-01 -.921E-02 -.104E+01 -.255E-03 -.105E-03 0.916E-03
-.261E-01 0.379E+00 0.287E+04 0.642E-02 -.343E+00 -.287E+04 0.211E-01 -.355E-01 -.106E+01 0.514E-03 -.486E-03 0.928E-03
0.680E+00 0.229E+01 0.286E+04 -.676E+00 -.222E+01 -.286E+04 -.305E-02 -.637E-01 -.104E+01 0.459E-03 -.121E-03 0.960E-03
0.628E+00 -.401E-01 0.287E+04 -.619E+00 0.457E-01 -.286E+04 -.859E-02 -.622E-02 -.105E+01 0.153E-03 -.370E-03 0.678E-03
0.974E+00 0.108E+01 0.287E+04 -.100E+01 -.105E+01 -.287E+04 0.290E-01 -.408E-01 -.107E+01 -.450E-04 0.221E-03 0.117E-02
0.819E+00 -.398E+00 0.286E+04 -.781E+00 0.348E+00 -.286E+04 -.364E-01 0.499E-01 -.106E+01 0.243E-03 -.120E-03 0.382E-03
0.126E+01 0.705E+00 0.287E+04 -.125E+01 -.731E+00 -.287E+04 -.419E-02 0.255E-01 -.103E+01 -.324E-03 0.609E-03 0.596E-03
0.208E+01 -.364E+00 0.286E+04 -.203E+01 0.336E+00 -.286E+04 -.475E-01 0.259E-01 -.103E+01 -.317E-03 0.141E-03 0.583E-03
0.165E+01 0.120E+01 0.286E+04 -.165E+01 -.119E+01 -.286E+04 0.895E-02 -.441E-02 -.971E+00 -.683E-04 0.482E-03 0.860E-03
0.454E+00 -.133E+01 0.106E+04 -.455E+00 0.131E+01 -.106E+04 0.224E-02 0.176E-01 -.364E+00 0.356E-03 -.107E-03 0.258E-02
-.193E+01 0.110E+00 0.106E+04 0.195E+01 -.103E+00 -.106E+04 -.235E-01 -.404E-02 -.371E+00 0.344E-03 0.317E-03 0.222E-02
-.237E+01 -.235E+01 0.105E+04 0.238E+01 0.235E+01 -.105E+04 -.105E-01 -.301E-02 -.393E+00 -.638E-03 0.480E-03 0.274E-02
0.434E+01 0.168E+00 0.105E+04 -.433E+01 -.182E+00 -.105E+04 -.497E-02 0.130E-01 -.375E+00 0.575E-03 0.296E-03 0.252E-02
-.864E-01 0.182E+01 0.105E+04 0.737E-01 -.181E+01 -.105E+04 0.116E-01 -.656E-02 -.356E+00 -.611E-03 -.377E-03 0.288E-02
0.407E+01 0.443E+01 0.104E+04 -.403E+01 -.440E+01 -.104E+04 -.501E-01 -.323E-01 -.453E+00 -.453E-03 0.113E-03 0.280E-02
0.415E+00 -.105E+01 0.106E+04 -.386E+00 0.110E+01 -.106E+04 -.255E-01 -.376E-01 -.343E+00 -.475E-03 -.493E-03 0.301E-02
0.662E+00 0.131E+01 0.104E+04 -.536E+00 -.125E+01 -.104E+04 -.119E+00 -.541E-01 -.475E+00 0.438E-03 -.493E-03 0.252E-02
-.380E+01 -.453E+00 0.107E+04 0.380E+01 0.460E+00 -.107E+04 0.321E-02 -.180E-02 -.335E+00 -.549E-03 0.954E-03 0.244E-02
-.668E+00 -.498E+01 0.107E+04 0.671E+00 0.493E+01 -.107E+04 0.140E-02 0.468E-01 -.400E+00 -.372E-03 0.390E-03 0.295E-02
0.162E+01 -.776E+00 0.107E+04 -.165E+01 0.757E+00 -.106E+04 0.212E-01 0.202E-01 -.300E+00 -.366E-03 0.950E-03 0.271E-02
0.239E+01 -.333E+01 0.106E+04 -.241E+01 0.328E+01 -.106E+04 0.284E-01 0.504E-01 -.345E+00 0.654E-03 -.206E-03 0.279E-02
-.337E+01 0.252E+01 0.106E+04 0.335E+01 -.250E+01 -.106E+04 0.314E-01 -.115E-01 -.441E+00 0.456E-03 -.360E-03 0.227E-02
-.380E-01 0.125E+01 0.106E+04 0.166E-01 -.123E+01 -.106E+04 0.243E-01 -.809E-02 -.379E+00 0.474E-03 -.789E-03 0.262E-02
-.881E+00 0.477E+01 0.106E+04 0.809E+00 -.477E+01 -.106E+04 0.706E-01 0.630E-02 -.348E+00 -.441E-03 0.235E-03 0.255E-02
-.349E+00 -.191E+01 0.106E+04 0.359E+00 0.193E+01 -.106E+04 -.772E-02 -.208E-01 -.342E+00 0.608E-03 -.907E-03 0.274E-02
0.628E+01 0.152E+02 -.758E+03 -.640E+01 -.152E+02 0.758E+03 0.117E+00 -.766E-01 0.856E-01 -.616E-03 0.408E-03 0.281E-02
0.124E+02 -.103E+02 -.761E+03 -.124E+02 0.103E+02 0.761E+03 0.107E-01 0.716E-01 0.254E+00 0.516E-03 0.436E-03 0.243E-02
0.155E+02 0.997E+01 -.803E+03 -.152E+02 -.981E+01 0.803E+03 -.293E+00 -.154E+00 -.596E-01 0.500E-03 -.211E-03 0.259E-02
0.543E+01 -.534E+01 -.778E+03 -.544E+01 0.533E+01 0.778E+03 0.229E-02 0.170E-01 0.391E+00 0.692E-03 0.341E-03 0.244E-02
-.116E+01 0.150E+02 -.774E+03 0.119E+01 -.150E+02 0.774E+03 -.318E-01 -.907E-02 0.423E+00 -.464E-03 -.412E-03 0.297E-02
-.147E+01 -.199E+01 -.784E+03 0.150E+01 0.200E+01 0.784E+03 -.233E-01 -.136E-02 0.434E+00 -.506E-03 0.318E-03 0.271E-02
0.380E+01 0.105E+02 -.784E+03 -.381E+01 -.105E+02 0.783E+03 0.173E-01 0.352E-01 0.388E+00 -.588E-03 -.391E-03 0.291E-02
0.588E+01 -.612E+01 -.772E+03 -.584E+01 0.614E+01 0.772E+03 -.402E-01 -.140E-01 0.492E+00 0.667E-03 -.382E-03 0.258E-02
-.123E+02 -.840E+01 -.766E+03 0.123E+02 0.838E+01 0.766E+03 -.103E-02 0.377E-01 0.385E+00 -.523E-03 0.989E-03 0.252E-02
-.140E+02 0.113E+02 -.743E+03 0.140E+02 -.114E+02 0.742E+03 -.744E-03 0.929E-01 0.423E+00 -.462E-03 0.231E-03 0.273E-02
-.583E+01 -.136E+02 -.729E+03 0.585E+01 0.136E+02 0.729E+03 -.149E-01 -.315E-01 0.331E+00 -.685E-03 0.110E-02 0.249E-02
-.501E+01 0.457E+01 -.775E+03 0.506E+01 -.464E+01 0.775E+03 -.501E-01 0.786E-01 0.486E+00 0.593E-03 -.392E-03 0.250E-02
-.608E+01 -.104E+02 -.772E+03 0.607E+01 0.105E+02 0.771E+03 0.161E-01 -.247E-01 0.460E+00 -.611E-03 0.328E-03 0.256E-02
0.976E+00 0.103E+01 -.784E+03 -.997E+00 -.984E+00 0.784E+03 0.157E-01 -.386E-01 0.426E+00 0.477E-03 -.979E-03 0.254E-02
0.160E+01 -.151E+02 -.756E+03 -.166E+01 0.152E+02 0.755E+03 0.600E-01 -.626E-01 0.551E+00 0.455E-03 -.376E-03 0.243E-02
-.342E+01 0.513E+01 -.781E+03 0.343E+01 -.513E+01 0.781E+03 -.143E-01 0.448E-02 0.372E+00 0.576E-03 -.104E-02 0.265E-02
-.213E+02 0.293E+02 -.238E+04 0.214E+02 -.296E+02 0.238E+04 -.980E-01 0.283E+00 0.233E+01 -.674E-03 0.394E-03 0.890E-03
0.129E+02 0.744E+02 -.258E+04 -.128E+02 -.747E+02 0.258E+04 -.526E-01 0.361E+00 0.993E+00 -.585E-03 -.249E-03 0.903E-03
0.636E+02 0.409E+02 -.248E+04 -.641E+02 -.413E+02 0.247E+04 0.525E+00 0.398E+00 0.236E+01 0.110E-03 0.598E-04 0.660E-03
-.279E+02 0.610E+02 -.259E+04 0.279E+02 -.611E+02 0.259E+04 -.360E-01 0.103E+00 0.608E+00 -.255E-03 -.506E-03 0.110E-02
0.120E+02 -.851E+02 -.250E+04 -.119E+02 0.857E+02 0.250E+04 -.110E+00 -.523E+00 0.849E+00 -.118E-05 0.372E-03 0.354E-03
0.531E+01 -.214E+02 -.262E+04 -.533E+01 0.215E+02 0.262E+04 0.211E-01 -.230E-01 0.879E+00 0.450E-03 -.531E-03 0.671E-03
0.450E+02 -.468E+02 -.258E+04 -.451E+02 0.471E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 0.596E-03 0.160E-03 0.762E-03
0.312E+01 0.950E+01 -.263E+04 -.312E+01 -.953E+01 0.263E+04 0.434E-02 0.425E-01 0.942E+00 -.190E-03 -.236E-04 0.939E-03
0.262E+02 0.363E+02 -.263E+04 -.263E+02 -.366E+02 0.263E+04 0.951E-01 0.248E+00 0.107E+01 0.286E-03 -.547E-03 0.718E-03
0.276E+02 0.969E+01 -.261E+04 -.278E+02 -.970E+01 0.261E+04 0.262E+00 0.182E-01 0.105E+01 0.686E-03 -.138E-03 0.102E-02
-.114E+02 0.197E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.405E-02 0.166E-01 0.920E+00 0.555E-03 -.816E-03 0.940E-03
-.611E+02 0.129E+02 -.256E+04 0.613E+02 -.129E+02 0.256E+04 -.226E+00 0.160E-01 0.659E+00 -.119E-03 0.210E-03 0.112E-02
-.662E+01 -.339E+01 -.263E+04 0.664E+01 0.339E+01 0.263E+04 -.219E-01 0.190E-02 0.946E+00 -.454E-03 0.255E-03 0.656E-03
-.432E+02 -.668E+02 -.255E+04 0.433E+02 0.669E+02 0.255E+04 -.130E+00 -.497E-01 0.332E+00 -.509E-03 0.900E-03 0.553E-03
-.159E+01 -.348E+02 -.262E+04 0.164E+01 0.348E+02 0.262E+04 -.574E-01 -.206E-01 0.919E+00 0.194E-03 -.225E-03 0.368E-03
-.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.162E-01 0.414E-02 0.945E+00 -.835E-04 0.692E-03 0.973E-03
-.597E+02 0.769E+02 -.284E+03 0.647E+02 -.830E+02 0.283E+03 -.505E+01 0.616E+01 0.133E+01 -.260E-04 -.252E-05 -.603E-04
-.487E+02 -.757E+02 -.276E+03 0.524E+02 0.821E+02 0.274E+03 -.378E+01 -.648E+01 0.219E+01 -.253E-04 0.279E-04 -.771E-04
-.451E+02 0.840E+01 -.310E+03 0.527E+02 -.914E+01 0.311E+03 -.769E+01 0.696E+00 -.732E+00 -.552E-04 0.425E-05 -.900E-04
0.345E+02 -.880E+02 -.313E+03 -.364E+02 0.957E+02 0.314E+03 0.184E+01 -.785E+01 -.185E+00 -.353E-05 -.134E-04 -.827E-04
0.288E+00 0.344E+02 -.175E+04 -.376E+02 -.359E+02 0.177E+04 0.374E+02 0.156E+01 -.158E+02 -.148E-03 0.608E-04 -.466E-03
0.147E+03 0.435E+02 -.187E+04 -.175E+03 -.772E+02 0.188E+04 0.279E+02 0.337E+02 -.400E+01 -.119E-03 -.240E-04 -.514E-03
-.306E+03 0.336E+02 -.145E+04 0.355E+03 -.345E+02 0.144E+04 -.484E+02 0.941E+00 0.839E+01 0.156E-03 -.236E-04 -.544E-03
0.150E+03 -.245E+03 -.146E+04 -.176E+03 0.288E+03 0.146E+04 0.258E+02 -.424E+02 -.233E+01 -.175E-03 0.151E-03 -.575E-03
0.865E+02 0.207E+03 -.150E+04 -.902E+02 -.214E+03 0.151E+04 0.410E+01 0.681E+01 -.211E+01 -.717E-04 -.274E-04 -.556E-03
-----------------------------------------------------------------------------------------------
-.323E+02 0.637E+01 0.135E+02 -.213E-12 0.284E-13 -.296E-11 0.323E+02 -.637E+01 -.136E+02 -.436E-03 0.131E-03 0.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04841 6.38604 29.04935 0.001455 -0.000644 -0.012550
9.66382 8.78429 29.04632 0.000860 -0.001518 -0.008074
8.27923 6.38657 29.04753 -0.000513 -0.001112 -0.022460
6.89183 8.78719 29.04160 0.000097 -0.001138 -0.017883
12.43582 3.98424 0.00640 0.001210 -0.001273 -0.007633
11.04984 1.58582 29.04866 -0.000840 -0.001552 -0.016024
9.66477 3.98372 29.04534 0.000414 -0.002448 -0.017984
2.73547 1.58623 0.00871 -0.000383 -0.001191 -0.009114
15.20537 8.78753 29.04167 0.001938 0.000585 -0.014185
13.81923 6.38521 29.05132 0.000903 0.001677 -0.010256
12.43485 8.78502 29.04497 0.000993 -0.000990 -0.013456
5.50503 6.38625 29.04621 0.002344 -0.000805 -0.015871
8.27886 1.58252 29.04719 0.002492 -0.000264 -0.017506
6.89169 3.98310 29.04606 0.001780 -0.000004 -0.010963
5.50501 1.58286 0.00431 0.002879 -0.002425 -0.010957
4.11826 3.98325 0.00618 0.001896 -0.000119 -0.015381
12.43579 7.18205 2.29082 0.001703 0.000302 0.011105
11.05288 4.78375 2.29195 0.003774 0.003126 0.003623
9.66591 7.18327 2.29348 0.001257 0.003696 0.003868
13.82638 4.78140 2.30783 0.004620 -0.000298 0.018010
11.04945 9.58309 2.29217 -0.001632 0.003002 0.010264
4.12367 2.38799 2.31479 -0.003715 0.005192 0.010005
8.28241 9.58641 2.28907 0.002195 0.004284 0.007543
12.44934 2.38940 2.30762 0.006750 0.006124 0.014238
8.28003 4.78219 2.28162 0.003067 0.006238 0.000220
6.89403 7.18612 2.28118 0.003786 0.002597 0.003868
5.50605 4.78259 2.29107 -0.004177 0.002238 0.010805
15.20707 7.18161 2.28365 0.002751 -0.002058 0.008856
9.66837 2.38375 2.29013 0.003513 0.001412 0.004972
13.82180 9.58654 2.28882 0.003341 0.003547 0.002610
6.88782 2.38477 2.29095 -0.001990 0.004425 0.005142
16.59664 9.59085 2.28287 0.002802 0.002664 0.003988
5.49787 3.18646 4.56512 -0.006703 0.000297 -0.012942
4.12298 5.58266 4.55916 0.000910 0.007725 0.001885
2.75274 3.19077 4.60182 0.002094 0.007522 0.008668
12.43486 5.58035 4.55596 0.000568 0.005143 0.005707
6.89399 0.78389 4.55014 0.004388 0.007224 -0.002176
11.05387 7.98196 4.55014 0.003036 0.008736 -0.000764
4.12018 0.77797 4.55940 -0.000336 0.006605 0.004183
13.82638 7.98794 4.53961 0.001167 0.004800 0.002478
9.66789 5.57631 4.54794 0.000631 0.009139 -0.006909
8.28351 3.17476 4.53315 -0.000978 0.010666 -0.002068
6.89993 5.59008 4.52834 -0.002406 0.003929 0.003483
11.06023 3.17707 4.54966 -0.005838 0.009363 0.002830
8.27857 7.98795 4.54223 0.001306 0.002993 -0.000631
1.35444 0.78839 4.55173 -0.004538 0.002941 -0.001292
5.50647 7.99608 4.52690 -0.000251 -0.001240 0.003236
9.66943 0.78478 4.55049 -0.001371 0.005706 -0.002650
6.89464 3.98007 6.77968 0.000725 0.004092 -0.025000
5.50623 1.56218 6.85171 0.000760 0.012279 -0.009784
4.09448 3.99128 6.91698 0.011652 -0.001193 -0.005016
8.28162 1.57371 6.85628 -0.003741 0.018624 -0.007948
5.51781 6.41232 6.80846 -0.002671 -0.000093 0.008396
15.20955 8.78754 6.84745 -0.003462 0.008124 -0.012741
13.80757 6.40338 6.83828 -0.000787 0.003776 -0.002466
12.43654 8.78138 6.85144 0.000987 0.011429 -0.010159
2.72958 1.56495 6.86939 -0.007282 0.002642 -0.011799
12.41554 3.98254 6.86610 -0.006292 0.006633 -0.013451
11.05069 1.57791 6.85735 -0.010277 0.010802 -0.013072
9.67366 3.97861 6.84416 -0.021134 0.015747 0.002955
9.66616 8.77741 6.85483 -0.004458 0.004086 -0.015295
8.29200 6.38973 6.84366 -0.016923 -0.009299 0.010073
6.89702 8.78393 6.84466 -0.005062 0.000856 -0.013699
11.04832 6.38234 6.85615 -0.008047 0.009654 -0.015621
7.72705 3.50326 9.24019 -0.064408 0.002647 -0.048881
7.59582 5.05120 9.12661 -0.092486 -0.120727 0.048289
5.30181 4.35659 9.32553 -0.085223 -0.047534 0.012789
4.11690 5.37914 9.25455 -0.023943 -0.188831 -0.018293
7.09765 4.24105 9.40793 0.150517 0.028527 0.012828
4.31376 4.41511 9.23400 0.049400 0.014534 -0.075710
8.73828 4.30653 11.75600 -0.387958 0.030684 0.264088
6.58599 5.55226 12.06419 0.097361 -0.079177 0.060398
7.30186 4.29090 12.00937 0.395506 0.136903 -0.022736
-----------------------------------------------------------------------------------
total drift: 0.000524 0.000327 0.000304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4927952903 eV
energy without entropy= -455.4939678418 energy(sigma->0) = -455.49318614
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.792
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.204 7.792
5 0.376 0.215 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.215 7.201 7.792
9 0.374 0.213 7.205 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.272 7.196 7.834
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.836
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.212 7.807
50 0.374 0.212 7.211 7.796
51 0.352 0.226 7.182 7.761
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.804
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.153 0.625 0.348 2.126
66 1.143 0.621 0.342 2.105
67 1.145 0.669 0.340 2.154
68 1.162 0.619 0.345 2.126
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.522 0.694 0.109 1.325
--------------------------------------------------
tot 29.41 21.37 462.31 513.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.000 0.000
2 -0.000 0.000 0.000 0.000
3 -0.000 0.000 0.000 0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 -0.000 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 -0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 0.000 0.000
13 -0.000 0.000 0.000 0.000
14 -0.000 0.000 0.000 0.000
15 -0.000 0.000 0.000 0.000
16 -0.000 0.000 0.000 0.000
17 -0.000 0.000 0.000 0.000
18 -0.000 0.000 0.000 0.000
19 -0.000 0.000 0.000 0.000
20 0.000 0.000 0.000 0.000
21 -0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 -0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 0.000 0.000 0.000
28 -0.000 0.000 0.000 0.000
29 0.000 0.000 0.000 0.000
30 -0.000 0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 -0.000 0.000 0.000 0.000
34 -0.000 0.000 0.000 0.000
35 -0.000 0.000 0.000 0.000
36 -0.000 0.000 0.000 0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 0.000 0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 0.000 0.000 0.000
43 -0.000 0.000 0.000 0.000
44 -0.000 0.000 0.000 0.000
45 -0.000 -0.000 0.000 -0.000
46 -0.000 -0.000 -0.000 -0.000
47 -0.000 0.000 0.000 0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 -0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7696.663
User time (sec): 6098.097
System time (sec): 1598.566
Elapsed time (sec): 7710.780
Maximum memory used (kb): 223876.
Average memory used (kb): N/A
Minor page faults: 201762
Major page faults: 0
Voluntary context switches: 4315