iterations/neb0_image01_iter54_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 2024.09.22 14:35:56
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 10 2.77 11 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 2.81
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 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 6 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
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 2.81
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 2.80
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 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 9 2.77 10 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 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 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 2.78 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 16 2.77 14 2.77 13 2.78 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 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.78 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 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 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 46 2.77 39 2.77
22 2.77 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 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 18 2.77 31 2.77 19 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.79 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 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 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 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 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.78 28 2.78
17 2.78 13 2.80 9 2.80 11 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 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.78 30 2.78 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 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.80 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 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 31 2.77 40 2.77 30 2.77 21 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 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 2.76 38 2.77 37 2.77 23 2.77 35 2.77 21 2.77
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.79 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 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 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 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 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 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 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 2.78 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 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 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 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 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 62 2.78 52 2.78 49 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 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 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.517 0.367 0.318- 69 0.98 66 1.57 49 2.64
66 0.424 0.530 0.314- 69 1.00 65 1.57 67 2.43 62 2.70 49 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.43 51 2.71
68 0.093 0.568 0.319- 70 0.98 67 1.56 51 2.75
69 0.421 0.443 0.321- 65 0.98 66 1.00
70 0.158 0.467 0.319- 68 0.98 67 0.99
71 0.567 0.446 0.403-
72 0.308 0.574 0.412-
73 0.440 0.444 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663614300 0.664937690 0.999894580
0.413875630 0.914694930 0.999753240
0.413889150 0.665036130 0.999909060
0.163738260 0.914992290 0.999626090
0.913898940 0.414753730 0.000212050
0.913736900 0.165007880 0.999883440
0.663968780 0.414741490 0.999752080
0.163809380 0.165082150 0.000283150
0.913540660 0.915071700 0.999645250
0.913599760 0.664816590 0.999977390
0.663791410 0.914789220 0.999731000
0.163679280 0.664987710 0.999860070
0.664046470 0.164646500 0.999832890
0.413880740 0.414669430 0.999813850
0.413729140 0.164671990 0.000143260
0.163679180 0.414670840 0.000184310
0.747349640 0.747725620 0.078919220
0.747509950 0.497963910 0.078976170
0.497502290 0.747883410 0.079104790
0.997870340 0.497634170 0.079556550
0.497278950 0.997825550 0.078957680
0.247292290 0.248516420 0.079833180
0.247602150 0.998147380 0.078845700
0.998267760 0.248630870 0.079539310
0.497570050 0.497755500 0.078661620
0.247360010 0.748164550 0.078668480
0.247334190 0.497790010 0.078958510
0.997317210 0.747686020 0.078688180
0.747642700 0.248052570 0.078950720
0.747135050 0.998226570 0.078887560
0.496750610 0.248082550 0.078943170
0.997235890 0.998730760 0.078650690
0.329684900 0.331619320 0.157319900
0.080952520 0.581167360 0.157024930
0.081922100 0.332080640 0.158600810
0.830649210 0.580884990 0.156917420
0.580632140 0.081377390 0.156801470
0.581099930 0.831001530 0.156754510
0.330868570 0.080616860 0.157051630
0.830822250 0.831683630 0.156376320
0.581380660 0.580334570 0.156781400
0.581670290 0.330192180 0.156184340
0.331040690 0.581998530 0.156021010
0.831977200 0.330554590 0.156766200
0.330395210 0.831660130 0.156544220
0.080941280 0.081862600 0.156833520
0.079842730 0.832719130 0.155925540
0.831057570 0.081451710 0.156782130
0.414560570 0.414001700 0.233390030
0.414920020 0.162294640 0.236038070
0.160791510 0.415961540 0.238371170
0.665072410 0.163195550 0.236231710
0.163372420 0.667856500 0.234380870
0.914007440 0.914922500 0.235919240
0.911572570 0.666676890 0.235456920
0.664182490 0.914112940 0.236014570
0.164562620 0.162912280 0.236649450
0.912491950 0.414371510 0.236519530
0.914503130 0.163939390 0.236209650
0.665484880 0.413924030 0.235815760
0.414516950 0.913865260 0.236142030
0.415118870 0.665361670 0.235847460
0.164481510 0.914602200 0.235829170
0.664086160 0.664273270 0.236191990
0.516759880 0.367312090 0.317706240
0.424291340 0.529678750 0.313983020
0.250833930 0.457806000 0.320430230
0.092903170 0.567644430 0.318665500
0.420916620 0.442933890 0.321062740
0.157609350 0.466861690 0.318748340
0.566919330 0.445901740 0.403360380
0.308052320 0.574198800 0.412024260
0.439718400 0.444118810 0.413464440
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 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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)
0.66361430 0.66493769 0.99989458
0.41387563 0.91469493 0.99975324
0.41388915 0.66503613 0.99990906
0.16373826 0.91499229 0.99962609
0.91389894 0.41475373 0.00021205
0.91373690 0.16500788 0.99988344
0.66396878 0.41474149 0.99975208
0.16380938 0.16508215 0.00028315
0.91354066 0.91507170 0.99964525
0.91359976 0.66481659 0.99997739
0.66379141 0.91478922 0.99973100
0.16367928 0.66498771 0.99986007
0.66404647 0.16464650 0.99983289
0.41388074 0.41466943 0.99981385
0.41372914 0.16467199 0.00014326
0.16367918 0.41467084 0.00018431
0.74734964 0.74772562 0.07891922
0.74750995 0.49796391 0.07897617
0.49750229 0.74788341 0.07910479
0.99787034 0.49763417 0.07955655
0.49727895 0.99782555 0.07895768
0.24729229 0.24851642 0.07983318
0.24760215 0.99814738 0.07884570
0.99826776 0.24863087 0.07953931
0.49757005 0.49775550 0.07866162
0.24736001 0.74816455 0.07866848
0.24733419 0.49779001 0.07895851
0.99731721 0.74768602 0.07868818
0.74764270 0.24805257 0.07895072
0.74713505 0.99822657 0.07888756
0.49675061 0.24808255 0.07894317
0.99723589 0.99873076 0.07865069
0.32968490 0.33161932 0.15731990
0.08095252 0.58116736 0.15702493
0.08192210 0.33208064 0.15860081
0.83064921 0.58088499 0.15691742
0.58063214 0.08137739 0.15680147
0.58109993 0.83100153 0.15675451
0.33086857 0.08061686 0.15705163
0.83082225 0.83168363 0.15637632
0.58138066 0.58033457 0.15678140
0.58167029 0.33019218 0.15618434
0.33104069 0.58199853 0.15602101
0.83197720 0.33055459 0.15676620
0.33039521 0.83166013 0.15654422
0.08094128 0.08186260 0.15683352
0.07984273 0.83271913 0.15592554
0.83105757 0.08145171 0.15678213
0.41456057 0.41400170 0.23339003
0.41492002 0.16229464 0.23603807
0.16079151 0.41596154 0.23837117
0.66507241 0.16319555 0.23623171
0.16337242 0.66785650 0.23438087
0.91400744 0.91492250 0.23591924
0.91157257 0.66667689 0.23545692
0.66418249 0.91411294 0.23601457
0.16456262 0.16291228 0.23664945
0.91249195 0.41437151 0.23651953
0.91450313 0.16393939 0.23620965
0.66548488 0.41392403 0.23581576
0.41451695 0.91386526 0.23614203
0.41511887 0.66536167 0.23584746
0.16448151 0.91460220 0.23582917
0.66408616 0.66427327 0.23619199
0.51675988 0.36731209 0.31770624
0.42429134 0.52967875 0.31398302
0.25083393 0.45780600 0.32043023
0.09290317 0.56764443 0.31866550
0.42091662 0.44293389 0.32106274
0.15760935 0.46686169 0.31874834
0.56691933 0.44590174 0.40336038
0.30805232 0.57419880 0.41202426
0.43971840 0.44411881 0.41346444
position of ions in cartesian coordinates (Angst):
11.04347378 6.38442370 29.04934802
9.65916291 8.78247703 29.04524176
8.27534180 6.38536888 29.04976870
6.88756339 8.78533214 29.04154774
12.43147227 3.98227320 0.00616056
11.04522219 1.58432923 29.04902438
9.66045382 3.98215568 29.04520806
2.73126275 1.58504234 0.00822619
15.20098756 8.78609460 29.04210439
13.81436618 6.38326095 29.05175385
12.43047677 8.78338236 29.04459563
5.50102167 6.38490397 29.04834543
8.27492616 1.58085943 29.04755578
6.88735335 3.98146379 29.04700262
5.49982435 1.58110417 0.00416205
4.11340159 3.98147733 0.00535465
12.43076982 7.17931506 2.29279359
11.04800568 4.78121881 2.29444813
9.66161202 7.18083008 2.29818485
13.82189830 4.77805280 2.31130957
11.04467756 9.58065874 2.29391095
4.11934307 2.38613955 2.31934634
8.27831998 9.58374880 2.29065766
12.44596719 2.38723845 2.31080870
8.27579179 4.77921775 2.28530969
6.88986816 7.18352946 2.28550899
5.50164322 4.77954910 2.29393506
15.20191566 7.17893484 2.28608132
9.66410653 2.38168588 2.29370874
13.81703010 9.58450915 2.29187379
6.88265730 2.38197373 2.29348940
16.59266796 9.58935015 2.28499215
5.49349842 3.18405510 4.57052235
4.11918449 5.58009979 4.56195276
2.74913443 3.18848449 4.60773587
12.42943115 5.57738861 4.55882934
6.88852173 0.78134800 4.55546071
11.04921179 7.97889177 4.55409641
4.11520214 0.77404575 4.56272846
13.82163927 7.98544098 4.54310908
9.66276453 5.57210373 4.55487763
8.27932387 3.17035237 4.53753160
6.89649448 5.58808030 4.53278647
11.05646046 3.17383206 4.55443603
8.27332463 7.98521534 4.54798698
1.35118905 0.78600677 4.55639184
5.50134495 7.99538337 4.53001283
9.66537533 0.78206159 4.55489884
6.89118903 3.97505256 6.78054301
5.49984879 1.55827796 6.85747496
4.08854121 3.99387003 6.92525714
8.27825739 1.56692808 6.86310067
5.51352254 6.41244876 6.80932930
15.20533562 8.78466205 6.85402266
13.80220340 6.40112269 6.84059115
12.43106371 8.77688903 6.85679223
2.72758528 1.56420825 6.87523702
12.41375429 3.97860330 6.87146253
11.04779419 1.57407009 6.86245977
9.67273112 3.97430681 6.85101632
9.66167393 8.77451092 6.86049525
8.29078020 6.38849456 6.85193728
6.89364129 8.78158668 6.85140591
11.04502207 6.37804425 6.86194670
7.76544102 3.52676055 9.23013218
7.64032301 5.08573001 9.12196366
5.31879514 4.39564116 9.30927065
4.17671647 5.45025888 9.25800099
7.12204206 4.25284604 9.32764659
4.33542334 4.48258970 9.26040769
8.75721158 4.28134197 11.71859143
6.59838732 5.51319091 11.97029803
7.33706405 4.26422310 12.01213873
--------------------------------------------------------------------------------------------------------
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 4686 (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) : 0.4215708E+04 (-0.2538004E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.110167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180385
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400711.32935176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087722
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00194511
eigenvalues EBANDS = 2463.16074411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.70804957 eV
energy without entropy = 4215.70999468 energy(sigma->0) = 4215.70869794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4322011E+04 (-0.3929185E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.110167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180385
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400711.32935176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087722
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00006698
eigenvalues EBANDS = -1858.85199393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.30281034 eV
energy without entropy = -106.30274336 energy(sigma->0) = -106.30278801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3211523E+03 (-0.3001205E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.110167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180385
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400711.32935176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087722
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00972320
eigenvalues EBANDS = -2180.01404735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45507358 eV
energy without entropy = -427.46479678 energy(sigma->0) = -427.45831465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8451369E+01 (-0.8352843E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.110167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180385
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400711.32935176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087722
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01175771
eigenvalues EBANDS = -2188.46745049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90644221 eV
energy without entropy = -435.91819992 energy(sigma->0) = -435.91036145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2934612E+00 (-0.2926721E+00)
number of electron 674.0000008 magnetization 69.8731993
augmentation part 188.3581149 magnetization 53.6323198
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.110167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99246E+01 rms(broyden)= 0.99242E+01
rms(prec ) = 0.10000E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180385
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400711.32935176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087722
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190939
eigenvalues EBANDS = -2188.76106341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.19990345 eV
energy without entropy = -436.21181284 energy(sigma->0) = -436.20387325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.4738559E+02 (-0.1104047E+02)
number of electron 674.0000009 magnetization 67.0682564
augmentation part 199.3774520 magnetization 50.5534876
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.794085 electrons x Angstroem
Tr[quadrupol] -14392.382574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018447 eV
added-field ion interaction 37.657355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71700E+01 rms(broyden)= 0.71693E+01
rms(prec ) = 0.76619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.29113263
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -399855.66825527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63023385
PAW double counting = 52052.90675235 -50344.66326376
entropy T*S EENTRO = 0.01913707
eigenvalues EBANDS = -2949.55404626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81431184 eV
energy without entropy = -388.83344891 energy(sigma->0) = -388.82069086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.3881898E+03 (-0.4120058E+02)
number of electron 674.0000008 magnetization 65.4920067
augmentation part 182.1186673 magnetization 47.3889111
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.241464 electrons x Angstroem
Tr[quadrupol] -14404.641786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.139662 eV
added-field ion interaction -240.118229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14553E+02 rms(broyden)= 0.14552E+02
rms(prec ) = 0.19494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.0793 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.39433432
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400710.74221968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92890815
PAW double counting = 56026.04630275 -54351.34442026
entropy T*S EENTRO = 0.00106513
eigenvalues EBANDS = -2162.51204251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.00407456 eV
energy without entropy = -777.00513969 energy(sigma->0) = -777.00442961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) : 0.2800118E+03 (-0.1114956E+02)
number of electron 674.0000008 magnetization 62.7269995
augmentation part 196.1594285 magnetization 50.2971965
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.446577 electrons x Angstroem
Tr[quadrupol] -14408.111081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.175114 eV
added-field ion interaction 94.123371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90742E+01 rms(broyden)= 0.90738E+01
rms(prec ) = 0.10289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.4077 0.3301 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.60048270
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400430.35986975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07452271
PAW double counting = 57975.69276246 -56325.48019246
entropy T*S EENTRO = -0.01911747
eigenvalues EBANDS = -2473.72486467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.99227893 eV
energy without entropy = -496.97316146 energy(sigma->0) = -496.98590644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.8378207E+02 (-0.6667034E+01)
number of electron 674.0000009 magnetization 60.3498086
augmentation part 200.8580400 magnetization 48.3996885
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.230829 electrons x Angstroem
Tr[quadrupol] -14386.099025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction -10.257721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55163E+01 rms(broyden)= 0.55161E+01
rms(prec ) = 0.72318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.6933 0.6274 0.3847 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39294546
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -399813.04638837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.39390725
PAW double counting = 60657.38919215 -59036.12458618
entropy T*S EENTRO = -0.00426862
eigenvalues EBANDS = -2878.43500472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21020549 eV
energy without entropy = -413.20593686 energy(sigma->0) = -413.20878261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.1605638E+02 (-0.4129188E+01)
number of electron 674.0000009 magnetization 58.6195609
augmentation part 199.9661076 magnetization 43.8427405
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.356560 electrons x Angstroem
Tr[quadrupol] -14410.703473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162465 eV
added-field ion interaction -90.660309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43326E+01 rms(broyden)= 0.43320E+01
rms(prec ) = 0.62113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.8456 0.6387 0.4775 0.3770 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.82945107
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400443.82488759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00527155
PAW double counting = 61132.13297653 -59503.81740107
entropy T*S EENTRO = -0.02410111
eigenvalues EBANDS = -2158.67912965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.15382273 eV
energy without entropy = -397.12972161 energy(sigma->0) = -397.14578902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.4019522E+01 (-0.2494310E+01)
number of electron 674.0000009 magnetization 56.9065358
augmentation part 199.3043970 magnetization 41.0714070
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.606369 electrons x Angstroem
Tr[quadrupol] -14423.695942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010757 eV
added-field ion interaction -25.137074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47199E+01 rms(broyden)= 0.47196E+01
rms(prec ) = 0.60071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.1431 0.7295 0.4262 0.4262 0.1283 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.50439485
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400673.35923907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56352778
PAW double counting = 61603.97009643 -59977.22748839
entropy T*S EENTRO = -0.00969628
eigenvalues EBANDS = -1991.79989384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13430098 eV
energy without entropy = -393.12460470 energy(sigma->0) = -393.13106888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.1663321E+02 (-0.7806971E+00)
number of electron 674.0000009 magnetization 55.9259724
augmentation part 200.3979059 magnetization 39.8551224
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.049251 electrons x Angstroem
Tr[quadrupol] -14415.719863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.188629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29908E+01 rms(broyden)= 0.29899E+01
rms(prec ) = 0.38032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0716 0.6201 0.6201 0.3822 0.3822 0.1272 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84078366
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400482.23895488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90975521
PAW double counting = 62333.86567808 -60716.26688693
entropy T*S EENTRO = 0.01036514
eigenvalues EBANDS = -2183.84583324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50109542 eV
energy without entropy = -376.51146055 energy(sigma->0) = -376.50455046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.5456265E+00 (-0.3305935E+00)
number of electron 674.0000009 magnetization 55.3000945
augmentation part 200.8250288 magnetization 39.2901806
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.250311 electrons x Angstroem
Tr[quadrupol] -14410.751484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 8.136150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24697E+01 rms(broyden)= 0.24696E+01
rms(prec ) = 0.32040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5984
2.0890 0.5809 0.4785 0.4785 0.4062 0.4062 0.1275 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.78654206
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400367.68623246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38287476
PAW double counting = 62144.29095245 -60525.57175632
entropy T*S EENTRO = 0.00035877
eigenvalues EBANDS = -2303.38220575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.95546894 eV
energy without entropy = -375.95582771 energy(sigma->0) = -375.95558853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.1480111E+01 (-0.1351793E+00)
number of electron 674.0000009 magnetization 53.9249004
augmentation part 200.9109696 magnetization 38.2016706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.271540 electrons x Angstroem
Tr[quadrupol] -14407.707643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002157 eV
added-field ion interaction 7.205849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16594E+01 rms(broyden)= 0.16594E+01
rms(prec ) = 0.20201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
2.1336 0.7099 0.7099 0.6180 0.4115 0.4115 0.1274 0.2375 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85591769
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400308.96419945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.81840433
PAW double counting = 62156.94573047 -60538.40930564
entropy T*S EENTRO = -0.01307939
eigenvalues EBANDS = -2357.93282332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47535777 eV
energy without entropy = -374.46227838 energy(sigma->0) = -374.47099797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.2458194E+01 (-0.1271391E+00)
number of electron 674.0000009 magnetization 52.1346855
augmentation part 201.0350972 magnetization 36.3494801
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.345954 electrons x Angstroem
Tr[quadrupol] -14402.488683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003501 eV
added-field ion interaction 8.148378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12021E+01 rms(broyden)= 0.12019E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.1091 0.8712 0.8712 0.5445 0.5445 0.3644 0.3644 0.1274 0.2359 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79710156
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400205.07739484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89508140
PAW double counting = 62241.14327337 -60623.52620783
entropy T*S EENTRO = -0.00713105
eigenvalues EBANDS = -2461.38227191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.93355174 eV
energy without entropy = -376.92642069 energy(sigma->0) = -376.93117473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.5135131E+01 (-0.1107841E+00)
number of electron 674.0000009 magnetization 49.3654875
augmentation part 201.0209952 magnetization 33.9469172
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.446555 electrons x Angstroem
Tr[quadrupol] -14400.682607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005834 eV
added-field ion interaction 25.173729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13380E+01 rms(broyden)= 0.13380E+01
rms(prec ) = 0.16065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
1.9533 1.1076 1.1076 0.6592 0.6592 0.3645 0.3645 0.3561 0.1274 0.2459
0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.82012080
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400166.96733089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.95165712
PAW double counting = 62189.27976668 -60570.35074826
entropy T*S EENTRO = -0.01221023
eigenvalues EBANDS = -2520.01393574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06868297 eV
energy without entropy = -382.05647274 energy(sigma->0) = -382.06461290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.5119808E+01 (-0.1869938E+00)
number of electron 674.0000009 magnetization 46.9630477
augmentation part 200.6475992 magnetization 32.0964810
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.554213 electrons x Angstroem
Tr[quadrupol] -14401.182508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008986 eV
added-field ion interaction 37.857034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E+01 rms(broyden)= 0.10105E+01
rms(prec ) = 0.11336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.7916 1.7916 0.9755 0.6848 0.6848 0.5719 0.3637 0.3637 0.1274 0.2521
0.2254 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.50027397
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400184.96873715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93769836
PAW double counting = 62056.79536264 -60434.75894717
entropy T*S EENTRO = -0.00392123
eigenvalues EBANDS = -2519.91421805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.18849109 eV
energy without entropy = -387.18456986 energy(sigma->0) = -387.18718401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.3667248E+01 (-0.9522371E-01)
number of electron 674.0000009 magnetization 44.7614535
augmentation part 200.4883233 magnetization 30.2992906
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.670002 electrons x Angstroem
Tr[quadrupol] -14401.328827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013133 eV
added-field ion interaction 49.764346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69163E+00 rms(broyden)= 0.69160E+00
rms(prec ) = 0.73697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.9586 1.9586 0.8766 0.6676 0.6676 0.6873 0.3771 0.3771 0.3738 0.1274
0.2389 0.2389 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.40343823
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400186.87856123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39163234
PAW double counting = 62038.06238358 -60415.08592628
entropy T*S EENTRO = -0.00931720
eigenvalues EBANDS = -2531.96338634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.85573935 eV
energy without entropy = -390.84642214 energy(sigma->0) = -390.85263361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) :-0.3220436E+01 (-0.5188997E-01)
number of electron 674.0000009 magnetization 41.5697361
augmentation part 200.4824090 magnetization 27.7599060
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.741260 electrons x Angstroem
Tr[quadrupol] -14400.457057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016075 eV
added-field ion interaction 52.845376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65829E+00 rms(broyden)= 0.65829E+00
rms(prec ) = 0.73476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.1262 2.1262 0.8675 0.8675 0.7005 0.7005 0.6599 0.3790 0.3790 0.1274
0.3162 0.2444 0.2258 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.48152658
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400169.94068719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05982164
PAW double counting = 62070.69432113 -60448.04938886
entropy T*S EENTRO = -0.01346657
eigenvalues EBANDS = -2552.53229924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.07617496 eV
energy without entropy = -394.06270839 energy(sigma->0) = -394.07168611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.3665493E+01 (-0.1017040E+00)
number of electron 674.0000009 magnetization 38.1583460
augmentation part 200.4928643 magnetization 25.4442964
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.762276 electrons x Angstroem
Tr[quadrupol] -14399.893597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016999 eV
added-field ion interaction 54.343669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72582E+00 rms(broyden)= 0.72582E+00
rms(prec ) = 0.85345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
2.2852 2.2852 1.0603 1.0603 0.6916 0.6916 0.6232 0.3718 0.3718 0.4161
0.1274 0.2990 0.2407 0.2250 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.97889492
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400155.98874743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55757335
PAW double counting = 62071.64871975 -60449.27594791
entropy T*S EENTRO = -0.01696553
eigenvalues EBANDS = -2568.86919279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.74166810 eV
energy without entropy = -397.72470257 energy(sigma->0) = -397.73601292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11937
total energy-change (2. order) :-0.3022746E+01 (-0.1124336E+00)
number of electron 674.0000009 magnetization 35.1303510
augmentation part 200.4275888 magnetization 23.7610208
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.765249 electrons x Angstroem
Tr[quadrupol] -14399.852101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017132 eV
added-field ion interaction 47.705948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69674E+00 rms(broyden)= 0.69673E+00
rms(prec ) = 0.80801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.4732 2.4732 1.2228 1.2228 0.6714 0.6714 0.6029 0.6029 0.3724 0.3724
0.1274 0.3241 0.1824 0.2370 0.2370 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.34104168
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400161.00596996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.48210448
PAW double counting = 62036.53674365 -60414.05897237
entropy T*S EENTRO = -0.01742491
eigenvalues EBANDS = -2558.26593448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76441437 eV
energy without entropy = -400.74698945 energy(sigma->0) = -400.75860606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.2606459E+01 (-0.8045902E-01)
number of electron 674.0000009 magnetization 29.5084980
augmentation part 200.3354618 magnetization 19.2550949
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.701573 electrons x Angstroem
Tr[quadrupol] -14400.493582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014400 eV
added-field ion interaction 41.643159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60581E+00 rms(broyden)= 0.60580E+00
rms(prec ) = 0.70080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
3.7082 2.4071 1.3819 1.3819 0.6741 0.6741 0.6818 0.6818 0.3745 0.3745
0.4200 0.1274 0.2964 0.2437 0.2258 0.1824 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.28098509
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400176.34484517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.51256710
PAW double counting = 61971.70251323 -60348.84315856
entropy T*S EENTRO = -0.01625532
eigenvalues EBANDS = -2537.88667772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.37087380 eV
energy without entropy = -403.35461848 energy(sigma->0) = -403.36545536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12903
total energy-change (2. order) :-0.4128245E+01 (-0.1946963E+00)
number of electron 674.0000009 magnetization 26.2762844
augmentation part 200.1184212 magnetization 18.2995796
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.498615 electrons x Angstroem
Tr[quadrupol] -14402.046571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007273 eV
added-field ion interaction 23.645503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62536E+00 rms(broyden)= 0.62535E+00
rms(prec ) = 0.73765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
4.3944 2.5004 1.4292 1.4292 0.6802 0.6802 0.6803 0.6803 0.5335 0.3747
0.3747 0.1274 0.2951 0.2881 0.2369 0.2282 0.1824 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.29045457
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400214.66557397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40811555
PAW double counting = 61843.68918232 -60220.11284513
entropy T*S EENTRO = -0.02203944
eigenvalues EBANDS = -2483.31041034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49911890 eV
energy without entropy = -407.47707946 energy(sigma->0) = -407.49177242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.2014272E+01 (-0.6202920E-01)
number of electron 674.0000009 magnetization 25.3272084
augmentation part 200.0071817 magnetization 18.8966022
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.312725 electrons x Angstroem
Tr[quadrupol] -14403.484343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002861 eV
added-field ion interaction 12.964029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64936E+00 rms(broyden)= 0.64935E+00
rms(prec ) = 0.78178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
4.3771 2.4834 1.4247 1.4247 0.6796 0.6796 0.6835 0.6835 0.5317 0.3747
0.3747 0.1274 0.3010 0.2848 0.2381 0.2277 0.1824 0.1918 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.61339302
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400243.67850851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84026303
PAW double counting = 61759.13346227 -60135.15504440
entropy T*S EENTRO = -0.02200443
eigenvalues EBANDS = -2444.46894916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51339064 eV
energy without entropy = -409.49138620 energy(sigma->0) = -409.50605582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.3060325E+00 (-0.7108566E-02)
number of electron 674.0000009 magnetization 24.4625713
augmentation part 199.9849901 magnetization 18.4622258
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.280929 electrons x Angstroem
Tr[quadrupol] -14404.707837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction 22.542321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60914E+00 rms(broyden)= 0.60913E+00
rms(prec ) = 0.72524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
4.3678 2.4773 1.4222 1.4222 0.6798 0.6798 0.6862 0.6862 0.5401 0.3747
0.3747 0.2470 0.1274 0.3009 0.2897 0.2379 0.2278 0.1824 0.1918 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.19223767
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400254.30212098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58514957
PAW double counting = 61733.47717663 -60109.40497697
entropy T*S EENTRO = -0.02264425
eigenvalues EBANDS = -2443.56824237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81942315 eV
energy without entropy = -409.79677890 energy(sigma->0) = -409.81187507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.4508971E+00 (-0.4639651E-02)
number of electron 674.0000009 magnetization 23.7234604
augmentation part 199.9703070 magnetization 18.1598188
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.257655 electrons x Angstroem
Tr[quadrupol] -14405.497056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001942 eV
added-field ion interaction 26.056050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60085E+00 rms(broyden)= 0.60085E+00
rms(prec ) = 0.70629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
4.3509 2.4678 1.4170 1.4170 0.6740 0.6810 0.6810 0.6872 0.6872 0.5538
0.3747 0.3747 0.1274 0.2965 0.2897 0.2373 0.2278 0.1824 0.1915 0.2156
0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.70633317
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400262.82065079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17137649
PAW double counting = 61715.73348379 -60091.64372423
entropy T*S EENTRO = -0.02173757
eigenvalues EBANDS = -2438.61939870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27032028 eV
energy without entropy = -410.24858271 energy(sigma->0) = -410.26307443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.3919758E+00 (-0.2441267E-02)
number of electron 674.0000009 magnetization 25.4070176
augmentation part 199.9633795 magnetization 20.2116724
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.173223 electrons x Angstroem
Tr[quadrupol] -14405.327501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 11.832490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64046E+00 rms(broyden)= 0.64046E+00
rms(prec ) = 0.77018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
4.3194 2.4187 1.9297 1.3937 1.3937 0.6864 0.6864 0.6612 0.6612 0.5468
0.5468 0.4431 0.3735 0.3735 0.1274 0.3026 0.2611 0.2401 0.2267 0.1824
0.1921 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48383805
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400268.78610385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85432028
PAW double counting = 61702.65834410 -60078.57284702
entropy T*S EENTRO = -0.01854781
eigenvalues EBANDS = -2418.50529738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66229609 eV
energy without entropy = -410.64374827 energy(sigma->0) = -410.65611348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) : 0.6784483E+00 (-0.5542921E-02)
number of electron 674.0000009 magnetization 28.6721401
augmentation part 199.9919903 magnetization 22.5878632
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.268869 electrons x Angstroem
Tr[quadrupol] -14404.769851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002115 eV
added-field ion interaction 25.585636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67486E+00 rms(broyden)= 0.67486E+00
rms(prec ) = 0.82738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
4.5571 3.9536 2.4427 1.3928 1.3928 0.8349 0.8349 0.6827 0.6827 0.6595
0.6595 0.4951 0.3740 0.3740 0.1274 0.3133 0.3133 0.2444 0.2444 0.2253
0.1824 0.1923 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.23574666
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400252.92587627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55610613
PAW double counting = 61729.61414751 -60105.59987763
entropy T*S EENTRO = -0.02033981
eigenvalues EBANDS = -2448.06775194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98384780 eV
energy without entropy = -409.96350798 energy(sigma->0) = -409.97706786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13684
total energy-change (2. order) : 0.6301923E+00 (-0.1621022E-01)
number of electron 674.0000009 magnetization 32.6383180
augmentation part 200.0375975 magnetization 24.8304662
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.307367 electrons x Angstroem
Tr[quadrupol] -14402.403638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction 20.078492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84224E+00 rms(broyden)= 0.84224E+00
rms(prec ) = 0.10935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
6.8025 4.8779 2.5198 1.4176 1.4176 0.9516 0.9516 0.6779 0.6779 0.6679
0.6679 0.5613 0.3739 0.3739 0.1274 0.3178 0.3178 0.2879 0.2515 0.2414
0.2260 0.1824 0.1923 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.72795396
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400226.67782719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61327710
PAW double counting = 61753.36080779 -60129.38975846
entropy T*S EENTRO = -0.02676815
eigenvalues EBANDS = -2469.18533806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35365545 eV
energy without entropy = -409.32688730 energy(sigma->0) = -409.34473273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13397
total energy-change (2. order) : 0.1317898E+01 (-0.1278819E-01)
number of electron 674.0000009 magnetization 31.4616487
augmentation part 200.0295479 magnetization 21.8242754
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.395708 electrons x Angstroem
Tr[quadrupol] -14400.874985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004581 eV
added-field ion interaction 19.946036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83505E+00 rms(broyden)= 0.83505E+00
rms(prec ) = 0.10778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
6.4486 4.9237 2.5143 1.4162 1.4162 0.9521 0.9521 0.6782 0.6782 0.6639
0.6639 0.5642 0.3739 0.3739 0.1274 0.3187 0.3187 0.2869 0.2504 0.2418
0.2260 0.1824 0.1923 0.1682 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.59368060
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400209.73585140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.24314186
PAW double counting = 61778.90021565 -60154.82912295
entropy T*S EENTRO = -0.01296349
eigenvalues EBANDS = -2486.41885553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03575773 eV
energy without entropy = -408.02279423 energy(sigma->0) = -408.03143656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.6522726E+00 (-0.1247388E-02)
number of electron 674.0000009 magnetization 21.8702220
augmentation part 200.0285885 magnetization 12.6675146
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.345191 electrons x Angstroem
Tr[quadrupol] -14400.997582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003486 eV
added-field ion interaction 14.309931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86290E+00 rms(broyden)= 0.86290E+00
rms(prec ) = 0.11213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
6.3349 2.5083 2.5083 2.4401 1.4257 1.4257 1.0131 1.0131 0.6791 0.6791
0.6284 0.6284 0.6123 0.3738 0.3738 0.3492 0.3492 0.1274 0.3010 0.2496
0.2426 0.2259 0.1824 0.2139 0.1923 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.95867022
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400215.24404814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58415113
PAW double counting = 61766.78080980 -60142.70290803
entropy T*S EENTRO = -0.01910189
eigenvalues EBANDS = -2475.26960092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68803029 eV
energy without entropy = -408.66892839 energy(sigma->0) = -408.68166299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16152
total energy-change (2. order) :-0.2308358E+01 (-0.8065488E-01)
number of electron 674.0000009 magnetization 13.7931590
augmentation part 199.9497821 magnetization 8.9544248
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.021971 electrons x Angstroem
Tr[quadrupol] -14405.546483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.583055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93670E+00 rms(broyden)= 0.93668E+00
rms(prec ) = 0.11928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
7.3683 3.4467 3.4467 2.4291 1.4307 1.4307 1.0420 1.0420 0.6789 0.6789
0.6298 0.6298 0.4933 0.4933 0.3738 0.3738 0.3795 0.1274 0.3026 0.2680
0.2422 0.2422 0.2258 0.1922 0.1824 0.1691 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06915679
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400280.95594348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23103980
PAW double counting = 61649.53316076 -60025.32265656
entropy T*S EENTRO = -0.00463449
eigenvalues EBANDS = -2394.77050853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99638816 eV
energy without entropy = -410.99175366 energy(sigma->0) = -410.99484333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15624
total energy-change (2. order) :-0.9615553E+00 (-0.3448158E-01)
number of electron 674.0000009 magnetization 0.5021869
augmentation part 199.8621957 magnetization -1.6523087
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.265090 electrons x Angstroem
Tr[quadrupol] -14409.559790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002056 eV
added-field ion interaction -4.661898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67409E+00 rms(broyden)= 0.67407E+00
rms(prec ) = 0.81972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
10.9904 3.7749 3.7749 2.3362 1.4508 1.4508 0.9779 0.9779 0.6791 0.6791
0.6876 0.6876 0.4647 0.4647 0.3738 0.3738 0.4364 0.1274 0.3135 0.3135
0.2781 0.2458 0.2437 0.2260 0.1824 0.1926 0.1682 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98827136
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400340.32096006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08210939
PAW double counting = 61564.84126870 -59940.34246413
entropy T*S EENTRO = 0.00576604
eigenvalues EBANDS = -2331.43593233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95794348 eV
energy without entropy = -411.96370951 energy(sigma->0) = -411.95986549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16495
total energy-change (2. order) :-0.1990795E+01 (-0.7412676E-01)
number of electron 674.0000009 magnetization 3.9464405
augmentation part 199.6360171 magnetization 3.6671699
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.615688 electrons x Angstroem
Tr[quadrupol] -14415.602364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011090 eV
added-field ion interaction -12.664527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68601E+00 rms(broyden)= 0.68557E+00
rms(prec ) = 0.76260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
11.3601 3.4029 3.4029 2.3007 1.4941 1.4941 0.8798 0.8798 0.6781 0.6781
0.7660 0.5992 0.5992 0.4210 0.4210 0.3739 0.3739 0.3599 0.3599 0.1274
0.2949 0.2562 0.2416 0.2416 0.2257 0.1923 0.1824 0.1683 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97660901
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400419.86646911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18023211
PAW double counting = 61463.06668880 -59838.53118635
entropy T*S EENTRO = 0.01093337
eigenvalues EBANDS = -2244.00954404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94873865 eV
energy without entropy = -413.95967202 energy(sigma->0) = -413.95238311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12871
total energy-change (2. order) :-0.3558779E+00 (-0.7225706E-02)
number of electron 674.0000009 magnetization 3.7873913
augmentation part 199.8913152 magnetization 3.3663657
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.491502 electrons x Angstroem
Tr[quadrupol] -14413.960105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007067 eV
added-field ion interaction -10.110060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44680E+00 rms(broyden)= 0.44646E+00
rms(prec ) = 0.49348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
12.4981 3.1553 3.1553 2.1326 1.5665 1.5665 0.8006 0.8006 0.7953 0.7953
0.6804 0.6804 0.5841 0.5841 0.5762 0.4695 0.3738 0.3738 0.3592 0.1274
0.3044 0.2755 0.2451 0.2251 0.2376 0.2376 0.1925 0.1682 0.1824 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53509858
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400389.26685087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73438125
PAW double counting = 61490.02893147 -59865.66548464
entropy T*S EENTRO = 0.00458012
eigenvalues EBANDS = -2276.89927000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30461653 eV
energy without entropy = -414.30919665 energy(sigma->0) = -414.30614324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12892
total energy-change (2. order) :-0.6821802E+00 (-0.6478532E-02)
number of electron 674.0000009 magnetization 5.0132293
augmentation part 199.7556798 magnetization 4.6842445
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.567626 electrons x Angstroem
Tr[quadrupol] -14415.422280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009426 eV
added-field ion interaction -11.675897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36284E+00 rms(broyden)= 0.36272E+00
rms(prec ) = 0.40309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
12.4478 3.4181 3.4181 2.1805 1.5401 1.5401 0.9987 0.9987 0.9370 0.9370
0.6795 0.6795 0.6347 0.5319 0.5319 0.3738 0.3738 0.4364 0.4364 0.1274
0.3263 0.3263 0.2652 0.2652 0.2441 0.2441 0.2256 0.1924 0.1682 0.1824
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96690288
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400412.85396789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97191435
PAW double counting = 61563.35898988 -59939.77706492
entropy T*S EENTRO = 0.00212981
eigenvalues EBANDS = -2250.87969843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98679676 eV
energy without entropy = -414.98892657 energy(sigma->0) = -414.98750670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14239
total energy-change (2. order) :-0.8176549E+00 (-0.1097078E-01)
number of electron 674.0000009 magnetization 3.9266518
augmentation part 199.9047803 magnetization 3.3584240
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.540090 electrons x Angstroem
Tr[quadrupol] -14414.358468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008534 eV
added-field ion interaction -32.058025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32600E+00 rms(broyden)= 0.32589E+00
rms(prec ) = 0.35155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
14.5805 3.4684 3.4684 2.1160 1.5962 1.5962 1.1213 1.1213 1.0073 1.0073
0.6788 0.6788 0.6234 0.5312 0.5312 0.4881 0.4881 0.3737 0.3737 0.3359
0.3359 0.1274 0.2873 0.2443 0.2443 0.2252 0.2332 0.2332 0.1924 0.1682
0.1823 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.58566683
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400397.66558751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08637767
PAW double counting = 61580.80217498 -59957.59172313
entropy T*S EENTRO = 0.00831329
eigenvalues EBANDS = -2245.25367138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80445170 eV
energy without entropy = -415.81276500 energy(sigma->0) = -415.80722280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13115
total energy-change (2. order) :-0.4386567E+00 (-0.6350378E-02)
number of electron 674.0000009 magnetization 0.5364472
augmentation part 199.9588281 magnetization 0.1187412
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.598945 electrons x Angstroem
Tr[quadrupol] -14415.403652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction -23.042305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29712E+00 rms(broyden)= 0.29711E+00
rms(prec ) = 0.33106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
18.5925 3.1015 3.1015 1.9766 1.9766 1.6697 1.1691 1.1691 1.0304 1.0304
0.6788 0.6788 0.6364 0.6364 0.5606 0.4884 0.4884 0.3738 0.3738 0.3663
0.1274 0.3168 0.3168 0.2842 0.2580 0.2433 0.2433 0.2256 0.1924 0.1824
0.1682 0.1805 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.59942522
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400393.22264782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57715240
PAW double counting = 61578.06098559 -59955.12566633
entropy T*S EENTRO = 0.00527136
eigenvalues EBANDS = -2258.36162637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24310840 eV
energy without entropy = -416.24837975 energy(sigma->0) = -416.24486552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12713
total energy-change (2. order) :-0.8321502E-01 (-0.5797568E-02)
number of electron 674.0000009 magnetization -0.3216968
augmentation part 199.8133500 magnetization 0.3359873
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.672610 electrons x Angstroem
Tr[quadrupol] -14416.336645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013235 eV
added-field ion interaction -41.930792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39802E+00 rms(broyden)= 0.39745E+00
rms(prec ) = 0.46926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
19.9432 2.9900 2.9900 2.0300 2.0300 1.6178 1.2921 1.2921 1.0720 1.0720
0.6791 0.6791 0.7003 0.7003 0.5876 0.4939 0.4939 0.3738 0.3738 0.3713
0.3221 0.3221 0.1274 0.2860 0.2509 0.2410 0.2410 0.2256 0.1682 0.1925
0.1824 0.1855 0.1855 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.70819837
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400408.05289809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40469639
PAW double counting = 61593.62769920 -59971.18191182
entropy T*S EENTRO = 0.00464247
eigenvalues EBANDS = -2224.06074748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32632342 eV
energy without entropy = -416.33096588 energy(sigma->0) = -416.32787090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) : 0.1437179E+00 (-0.2483039E-02)
number of electron 674.0000009 magnetization 0.7164443
augmentation part 200.0552860 magnetization 1.1526793
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.629016 electrons x Angstroem
Tr[quadrupol] -14415.478137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011575 eV
added-field ion interaction -46.720096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31305E+00 rms(broyden)= 0.31255E+00
rms(prec ) = 0.38090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
19.7921 3.1136 3.1136 2.2238 2.2238 1.5462 1.3288 1.3288 1.0224 1.0224
0.6794 0.6794 0.7152 0.7152 0.6150 0.4948 0.4948 0.3739 0.3739 0.3877
0.3877 0.3256 0.3256 0.1274 0.2576 0.2576 0.2457 0.2457 0.2257 0.1924
0.1682 0.1824 0.1803 0.1803 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.92055471
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400388.03454543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43213181
PAW double counting = 61582.68285821 -59960.33833009
entropy T*S EENTRO = 0.00621072
eigenvalues EBANDS = -2239.07548301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18260552 eV
energy without entropy = -416.18881624 energy(sigma->0) = -416.18467576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.2132515E+00 (-0.1469363E-02)
number of electron 674.0000009 magnetization 2.2263196
augmentation part 200.0587992 magnetization 2.4344780
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.592640 electrons x Angstroem
Tr[quadrupol] -14414.823760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010275 eV
added-field ion interaction -47.554704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25148E+00 rms(broyden)= 0.25143E+00
rms(prec ) = 0.31622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
19.6386 3.2432 3.2432 2.2932 2.2932 1.4798 1.4798 1.4550 1.0019 1.0019
0.6798 0.6798 0.7579 0.7579 0.6170 0.5348 0.5348 0.3738 0.3738 0.4298
0.4298 0.3656 0.1274 0.3255 0.3205 0.2819 0.2534 0.2442 0.2442 0.2257
0.1927 0.1909 0.1825 0.1825 0.1682 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.08724649
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400376.08740532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15128062
PAW double counting = 61615.56369584 -59993.41413064
entropy T*S EENTRO = 0.00416016
eigenvalues EBANDS = -2249.92470167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39585698 eV
energy without entropy = -416.40001714 energy(sigma->0) = -416.39724370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.2618943E+00 (-0.2487387E-02)
number of electron 674.0000009 magnetization 1.9087781
augmentation part 200.0804615 magnetization 1.7630272
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.528819 electrons x Angstroem
Tr[quadrupol] -14413.518683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008181 eV
added-field ion interaction -42.433563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19292E+00 rms(broyden)= 0.19290E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
20.2221 3.1746 3.1746 2.3473 2.3473 1.5430 1.5430 1.3878 1.0098 1.0098
0.8059 0.8059 0.6793 0.6793 0.5313 0.5313 0.5260 0.4923 0.4923 0.3738
0.3738 0.3978 0.3273 0.3273 0.1274 0.2964 0.2506 0.2477 0.2441 0.2441
0.2257 0.1925 0.1870 0.1824 0.1824 0.1682 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.21048113
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400343.46232623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76605057
PAW double counting = 61641.89378254 -60019.84822729
entropy T*S EENTRO = 0.00234339
eigenvalues EBANDS = -2287.44385290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65775125 eV
energy without entropy = -416.66009464 energy(sigma->0) = -416.65853238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.1200826E+00 (-0.5415950E-03)
number of electron 674.0000009 magnetization 1.4994249
augmentation part 200.0923797 magnetization 1.3917655
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.513432 electrons x Angstroem
Tr[quadrupol] -14413.188505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007712 eV
added-field ion interaction -41.198883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16305E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.18988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
20.6808 3.1071 3.1071 2.3487 2.3487 1.5898 1.5898 1.3796 1.0108 1.0108
0.8383 0.8383 0.6788 0.6788 0.6199 0.6199 0.4711 0.4711 0.5099 0.3738
0.3738 0.4405 0.3448 0.3255 0.3255 0.1274 0.2581 0.2581 0.2475 0.2475
0.2254 0.2095 0.2095 0.1924 0.1823 0.1823 0.1682 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.44563030
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400332.03325455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58843637
PAW double counting = 61646.35845897 -60024.35110254
entropy T*S EENTRO = 0.00241065
eigenvalues EBANDS = -2300.01241063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77783386 eV
energy without entropy = -416.78024452 energy(sigma->0) = -416.77863742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1017406E+00 (-0.3745610E-03)
number of electron 674.0000009 magnetization 1.1849087
augmentation part 200.1072976 magnetization 1.1409012
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.497172 electrons x Angstroem
Tr[quadrupol] -14412.948269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007231 eV
added-field ion interaction -39.894200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14656E+00 rms(broyden)= 0.14656E+00
rms(prec ) = 0.17215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
21.2704 3.0183 3.0183 2.3848 2.3848 1.6428 1.6428 1.4261 1.0087 1.0087
1.0334 1.0334 0.6791 0.6791 0.6909 0.6909 0.5057 0.5057 0.5248 0.4840
0.3738 0.3738 0.3729 0.3278 0.3278 0.1274 0.2824 0.2638 0.2588 0.2449
0.2449 0.2258 0.1935 0.1921 0.1825 0.1825 0.1682 0.1715 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.75079430
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400323.13537072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44166500
PAW double counting = 61646.59936881 -60024.61340390
entropy T*S EENTRO = 0.00217818
eigenvalues EBANDS = -2310.14880370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87957447 eV
energy without entropy = -416.88175266 energy(sigma->0) = -416.88030054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.1064990E+00 (-0.6900357E-03)
number of electron 674.0000009 magnetization 1.4117371
augmentation part 200.1368562 magnetization 1.3968216
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.453226 electrons x Angstroem
Tr[quadrupol] -14412.300119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006009 eV
added-field ion interaction -35.015620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11594E+00 rms(broyden)= 0.11594E+00
rms(prec ) = 0.13445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
21.3524 2.9934 2.9934 2.4935 2.4935 1.6297 1.6297 1.4973 1.1604 1.1604
1.0349 1.0349 0.6794 0.6794 0.7012 0.7012 0.5165 0.5165 0.5144 0.5144
0.3738 0.3738 0.4178 0.3675 0.1274 0.3217 0.3217 0.2885 0.2560 0.2442
0.2442 0.2431 0.2258 0.1931 0.1916 0.1823 0.1823 0.1682 0.1624 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.63059608
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400301.19072538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24385569
PAW double counting = 61649.18455492 -60027.24471056
entropy T*S EENTRO = 0.00201363
eigenvalues EBANDS = -2336.83565546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98607352 eV
energy without entropy = -416.98808715 energy(sigma->0) = -416.98674473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.1167302E+00 (-0.4202429E-03)
number of electron 674.0000009 magnetization 1.7901243
augmentation part 200.1490626 magnetization 1.7061721
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.411139 electrons x Angstroem
Tr[quadrupol] -14411.672281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004945 eV
added-field ion interaction -29.310640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89877E-01 rms(broyden)= 0.89876E-01
rms(prec ) = 0.10177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
21.3552 2.9797 2.9797 2.5828 2.5828 1.9062 1.9062 1.3859 1.2477 1.2477
1.0491 1.0491 0.6794 0.6794 0.7765 0.7765 0.6028 0.6028 0.5113 0.5113
0.4781 0.3738 0.3738 0.3799 0.3398 0.3254 0.3254 0.1274 0.2701 0.2655
0.2456 0.2456 0.2401 0.2258 0.1922 0.1942 0.1823 0.1823 0.1682 0.1668
0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.33664040
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400281.40643906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05528494
PAW double counting = 61657.27424114 -60035.37642245
entropy T*S EENTRO = 0.00201067
eigenvalues EBANDS = -2362.21211692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10280372 eV
energy without entropy = -417.10481439 energy(sigma->0) = -417.10347394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12157
total energy-change (2. order) :-0.1535218E+00 (-0.8908757E-03)
number of electron 674.0000009 magnetization 1.7201086
augmentation part 200.1683304 magnetization 1.5170697
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.335081 electrons x Angstroem
Tr[quadrupol] -14410.391285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003285 eV
added-field ion interaction -21.888882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65186E-01 rms(broyden)= 0.65183E-01
rms(prec ) = 0.66717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
21.5669 2.9792 2.9792 2.6165 2.6165 2.3125 2.3125 1.4179 1.2550 1.2550
1.0426 1.0426 0.8366 0.8366 0.6793 0.6793 0.6292 0.6292 0.5082 0.5082
0.5037 0.5037 0.3738 0.3738 0.3736 0.1274 0.3300 0.3300 0.3114 0.2759
0.2586 0.2454 0.2454 0.2401 0.2258 0.1921 0.1939 0.1823 0.1823 0.1682
0.1619 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.76005852
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400246.95085084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78130232
PAW double counting = 61670.55332215 -60048.74950844
entropy T*S EENTRO = 0.00179023
eigenvalues EBANDS = -2403.87643706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25632556 eV
energy without entropy = -417.25811579 energy(sigma->0) = -417.25692230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.1055166E+00 (-0.8311591E-03)
number of electron 674.0000009 magnetization 1.3368715
augmentation part 200.1921731 magnetization 1.1039944
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.253099 electrons x Angstroem
Tr[quadrupol] -14409.060924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001874 eV
added-field ion interaction -14.267998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56752E-01 rms(broyden)= 0.56750E-01
rms(prec ) = 0.59398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
21.8597 4.1555 2.9926 2.9926 2.6553 2.6553 2.0041 1.5988 1.2941 1.2941
1.0393 1.0393 0.8353 0.8353 0.6793 0.6793 0.7023 0.6646 0.6646 0.5110
0.5110 0.5121 0.3738 0.3738 0.1274 0.3758 0.3637 0.3278 0.3278 0.3043
0.2711 0.2606 0.2456 0.2456 0.2397 0.2258 0.1921 0.1940 0.1823 0.1823
0.1682 0.1619 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.38235310
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400211.36555875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55741312
PAW double counting = 61678.41258376 -60056.69368462
entropy T*S EENTRO = 0.00168109
eigenvalues EBANDS = -2446.88062739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36184214 eV
energy without entropy = -417.36352323 energy(sigma->0) = -417.36240250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) :-0.1594973E-01 (-0.7594928E-03)
number of electron 674.0000009 magnetization 1.0625693
augmentation part 200.2127169 magnetization 0.8662867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.168038 electrons x Angstroem
Tr[quadrupol] -14407.732919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction -6.966017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51215E-01 rms(broyden)= 0.51213E-01
rms(prec ) = 0.54693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
21.9318 5.1567 2.9980 2.9980 2.6637 2.6637 1.9240 1.6278 1.3385 1.3385
1.0354 1.0354 0.8348 0.8348 0.6793 0.6793 0.7778 0.6781 0.6781 0.5126
0.5126 0.5130 0.4699 0.3738 0.3738 0.1274 0.3618 0.3515 0.3249 0.3249
0.2888 0.2731 0.2585 0.2457 0.2457 0.2398 0.2258 0.1921 0.1940 0.1823
0.1823 0.1682 0.1619 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68538221
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400177.07513769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44730462
PAW double counting = 61684.54454555 -60062.89032560
entropy T*S EENTRO = 0.00138930
eigenvalues EBANDS = -2488.31494781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37779187 eV
energy without entropy = -417.37918117 energy(sigma->0) = -417.37825497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) :-0.4888413E-01 (-0.3281692E-03)
number of electron 674.0000009 magnetization 0.2854401
augmentation part 200.2196486 magnetization 0.1260573
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.125160 electrons x Angstroem
Tr[quadrupol] -14407.012532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -4.068235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44125E-01 rms(broyden)= 0.44124E-01
rms(prec ) = 0.47159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
22.4293 3.9165 2.9721 2.9721 2.5809 2.5809 1.5960 1.5960 0.9516 0.9516
0.8808 0.8808 0.7396 0.7396 0.6517 0.4846 0.4846 0.5399 0.5399 0.4658
0.4658 0.3740 0.1354 0.3596 0.3247 0.3247 0.3121 0.1619 0.1668 0.1785
0.1853 0.1853 0.1836 0.1930 0.2284 0.2576 0.2576 0.2603 0.2603 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58353188
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400159.97492252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36549336
PAW double counting = 61690.04608851 -60068.42541332
entropy T*S EENTRO = 0.00125008
eigenvalues EBANDS = -2508.24670154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42667600 eV
energy without entropy = -417.42792608 energy(sigma->0) = -417.42709269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) :-0.9554884E-01 (-0.7765126E-03)
number of electron 674.0000009 magnetization 0.3094998
augmentation part 200.2077554 magnetization 0.3193873
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.167805 electrons x Angstroem
Tr[quadrupol] -14407.477628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction -5.955033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28828E-01 rms(broyden)= 0.28826E-01
rms(prec ) = 0.34839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
22.1798 4.9942 2.9743 2.9743 2.7360 2.3996 1.6874 1.6874 0.9540 0.9540
0.8716 0.8716 0.8723 0.8723 0.4812 0.4812 0.6249 0.6014 0.6014 0.4586
0.4258 0.4258 0.3570 0.3570 0.3229 0.3229 0.1471 0.3119 0.1616 0.1668
0.1873 0.1873 0.1797 0.1837 0.1930 0.2280 0.2556 0.2556 0.2404 0.2593
0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69636850
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400172.04393539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32385770
PAW double counting = 61680.35448808 -60058.66024619
entropy T*S EENTRO = 0.00134559
eigenvalues EBANDS = -2494.41810066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52222484 eV
energy without entropy = -417.52357042 energy(sigma->0) = -417.52267336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.6537251E-01 (-0.3825735E-03)
number of electron 674.0000009 magnetization 0.2367214
augmentation part 200.2042949 magnetization 0.2292366
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.141924 electrons x Angstroem
Tr[quadrupol] -14406.897916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -5.036562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28584E-01 rms(broyden)= 0.28583E-01
rms(prec ) = 0.38533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
22.0589 6.6087 2.9760 2.9760 2.8696 1.8804 1.8804 1.7419 1.4053 0.9517
0.9517 0.8606 0.8606 0.8281 0.6738 0.6738 0.4798 0.4798 0.5483 0.5483
0.4604 0.4604 0.3852 0.1433 0.3427 0.3265 0.3265 0.3218 0.3076 0.1616
0.1668 0.1854 0.1854 0.1792 0.1836 0.1930 0.2280 0.2565 0.2565 0.2406
0.2552 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61507441
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400161.83461646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26295353
PAW double counting = 61684.63697469 -60062.92672872
entropy T*S EENTRO = 0.00126009
eigenvalues EBANDS = -2505.56651243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58759735 eV
energy without entropy = -417.58885744 energy(sigma->0) = -417.58801738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.5443683E-01 (-0.3810302E-03)
number of electron 674.0000009 magnetization 0.0611479
augmentation part 200.2000630 magnetization 0.0520173
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.131717 electrons x Angstroem
Tr[quadrupol] -14406.435444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -4.674369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20122E-01 rms(broyden)= 0.20122E-01
rms(prec ) = 0.25139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
22.2156 7.6368 2.9875 2.9875 2.8484 2.0179 2.0179 1.5663 1.5663 0.9523
0.9523 0.8475 0.8475 0.8084 0.8084 0.6761 0.4837 0.4837 0.5107 0.5107
0.5391 0.5391 0.4351 0.3559 0.3559 0.1437 0.3260 0.3260 0.3197 0.1616
0.1668 0.1859 0.1859 0.1795 0.1836 0.1930 0.2833 0.2563 0.2563 0.2280
0.2587 0.2404 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97734924
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400153.54983009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20898896
PAW double counting = 61686.98310661 -60065.25254954
entropy T*S EENTRO = 0.00131876
eigenvalues EBANDS = -2514.23441567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64203418 eV
energy without entropy = -417.64335294 energy(sigma->0) = -417.64247377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.2909029E-01 (-0.1209202E-03)
number of electron 674.0000009 magnetization -0.1273410
augmentation part 200.2004217 magnetization -0.1107131
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.137004 electrons x Angstroem
Tr[quadrupol] -14406.276152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -4.861983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12245E-01 rms(broyden)= 0.12244E-01
rms(prec ) = 0.13456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
22.3661 8.6773 2.9814 2.9814 2.8232 2.0219 2.0219 1.5747 1.5747 1.1941
0.9399 0.9399 0.8937 0.8937 0.7214 0.6668 0.6668 0.4810 0.4810 0.5945
0.5421 0.4743 0.4743 0.3767 0.3440 0.3276 0.3276 0.1473 0.3162 0.1619
0.1668 0.1866 0.1866 0.1797 0.1837 0.1930 0.3087 0.2788 0.2577 0.2577
0.2281 0.2404 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78969347
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400150.50682223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17382196
PAW double counting = 61686.33038649 -60064.60019160
entropy T*S EENTRO = 0.00108881
eigenvalues EBANDS = -2517.08309892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67112447 eV
energy without entropy = -417.67221328 energy(sigma->0) = -417.67148741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.4054480E-01 (-0.7759397E-04)
number of electron 674.0000009 magnetization -0.2496612
augmentation part 200.2024286 magnetization -0.2042882
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.146721 electrons x Angstroem
Tr[quadrupol] -14406.181251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction -5.206828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14980E-01 rms(broyden)= 0.14979E-01
rms(prec ) = 0.17535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
19.3605 6.3847 2.8721 2.8721 2.5407 2.2618 2.0353 1.1592 1.1592 0.9606
0.9606 0.8071 0.8071 0.8237 0.6558 0.6120 0.6120 0.5099 0.4691 0.4403
0.4403 0.0862 0.3726 0.3726 0.3509 0.3139 0.1583 0.1666 0.1714 0.1800
0.1800 0.1914 0.2091 0.2941 0.2777 0.2673 0.2473 0.2473 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44476781
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400148.75544689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12432411
PAW double counting = 61684.76038965 -60063.04167383
entropy T*S EENTRO = 0.00116711
eigenvalues EBANDS = -2518.46919478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71166927 eV
energy without entropy = -417.71283638 energy(sigma->0) = -417.71205831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.2278113E-01 (-0.2854352E-04)
number of electron 674.0000009 magnetization -0.1802474
augmentation part 200.2038032 magnetization -0.1134252
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.155237 electrons x Angstroem
Tr[quadrupol] -14405.932645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction -11.067023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18175E-01 rms(broyden)= 0.18175E-01
rms(prec ) = 0.20068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
19.2926 6.9881 2.9013 2.9013 2.5315 2.2232 2.2232 1.1665 1.1665 0.9440
0.9440 0.8873 0.8873 0.7500 0.7258 0.6145 0.6145 0.5641 0.4604 0.4604
0.4822 0.0909 0.3813 0.3813 0.3788 0.3217 0.3097 0.1585 0.1670 0.1708
0.1798 0.1798 0.1912 0.2062 0.2847 0.2800 0.2616 0.2466 0.2466 0.2501
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58449767
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400150.39402636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10472325
PAW double counting = 61682.77217065 -60061.05297854
entropy T*S EENTRO = 0.00120777
eigenvalues EBANDS = -2510.97404238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73445040 eV
energy without entropy = -417.73565816 energy(sigma->0) = -417.73485299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.3494858E-01 (-0.3953429E-04)
number of electron 674.0000009 magnetization -0.1444012
augmentation part 200.2012959 magnetization -0.0951872
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.158701 electrons x Angstroem
Tr[quadrupol] -14405.737069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -13.681542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13470E-01 rms(broyden)= 0.13470E-01
rms(prec ) = 0.15570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
19.5774 7.5076 2.9156 2.9156 2.4736 2.4736 2.2877 1.3952 1.1876 1.1876
0.9121 0.9121 0.8060 0.7746 0.7746 0.6100 0.6100 0.6276 0.5216 0.5216
0.5137 0.0987 0.3897 0.3812 0.3812 0.3439 0.3099 0.3077 0.1592 0.1676
0.1676 0.1791 0.1791 0.1909 0.2048 0.2802 0.2722 0.2465 0.2465 0.2564
0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.96994641
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400149.86249802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07438858
PAW double counting = 61683.99572186 -60062.27500095
entropy T*S EENTRO = 0.00117620
eigenvalues EBANDS = -2508.89713061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76939898 eV
energy without entropy = -417.77057518 energy(sigma->0) = -417.76979105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.2725603E-01 (-0.2557155E-04)
number of electron 674.0000009 magnetization -0.1047047
augmentation part 200.1997562 magnetization -0.0654719
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.167821 electrons x Angstroem
Tr[quadrupol] -14405.987948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction -10.462064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97974E-02 rms(broyden)= 0.97972E-02
rms(prec ) = 0.10349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
19.5835 8.3262 2.9768 2.9768 2.5804 2.5804 2.2877 1.4922 1.1919 1.1919
0.9403 0.9403 0.7796 0.7796 0.7960 0.5947 0.5947 0.6131 0.5731 0.5111
0.5111 0.4956 0.0904 0.3944 0.3716 0.3610 0.3426 0.3119 0.3062 0.1597
0.1674 0.1674 0.1813 0.1813 0.1908 0.2017 0.2795 0.2697 0.2462 0.2462
0.2457 0.2457 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18933769
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400151.65738805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05102260
PAW double counting = 61683.17954586 -60061.45615826
entropy T*S EENTRO = 0.00118847
eigenvalues EBANDS = -2510.32820087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79665501 eV
energy without entropy = -417.79784348 energy(sigma->0) = -417.79705117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9659
total energy-change (2. order) :-0.1002652E-01 (-0.1083450E-04)
number of electron 674.0000009 magnetization -0.0414289
augmentation part 200.1996550 magnetization -0.0123732
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.174711 electrons x Angstroem
Tr[quadrupol] -14405.863752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction -14.019157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79611E-02 rms(broyden)= 0.79609E-02
rms(prec ) = 0.84150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
19.6751 9.2609 2.9329 2.9329 2.6048 2.6048 2.3624 1.4914 1.2095 1.2095
0.9638 0.9638 0.8151 0.8151 0.7738 0.7241 0.6522 0.6016 0.6016 0.5191
0.5191 0.5391 0.0882 0.3986 0.3661 0.3661 0.3547 0.1605 0.1675 0.1675
0.1822 0.1822 0.1908 0.2018 0.3136 0.3172 0.2972 0.2765 0.2711 0.2466
0.2466 0.2452 0.2452 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.63217515
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400152.76950811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04195188
PAW double counting = 61682.28259696 -60060.55603588
entropy T*S EENTRO = 0.00117072
eigenvalues EBANDS = -2505.66302980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80668153 eV
energy without entropy = -417.80785225 energy(sigma->0) = -417.80707177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9058
total energy-change (2. order) :-0.4120201E-02 (-0.7728028E-05)
number of electron 674.0000009 magnetization 0.0231215
augmentation part 200.1993680 magnetization 0.0368727
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.179123 electrons x Angstroem
Tr[quadrupol] -14405.802783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction -15.976498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61653E-02 rms(broyden)= 0.61652E-02
rms(prec ) = 0.67325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
13.0048 9.0576 2.6378 2.6378 2.6020 2.6020 1.8389 1.8389 0.8619 0.8619
0.9372 0.8976 0.8976 0.6953 0.5899 0.5899 0.6024 0.6024 0.5690 0.0746
0.4233 0.3804 0.3599 0.3599 0.1587 0.1672 0.1680 0.1914 0.1821 0.1821
0.3387 0.3137 0.2466 0.2466 0.2408 0.2496 0.2470 0.2779 0.2731 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67478868
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400153.49802167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03877605
PAW double counting = 61681.91521214 -60060.18484632
entropy T*S EENTRO = 0.00116259
eigenvalues EBANDS = -2502.98187076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81080173 eV
energy without entropy = -417.81196432 energy(sigma->0) = -417.81118926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8651
total energy-change (2. order) :-0.1814200E-02 (-0.6300311E-05)
number of electron 674.0000009 magnetization -0.0058784
augmentation part 200.1989136 magnetization -0.0080904
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.186766 electrons x Angstroem
Tr[quadrupol] -14406.133003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction -11.643067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52488E-02 rms(broyden)= 0.52485E-02
rms(prec ) = 0.61397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
12.9295 10.1395 2.5975 2.5975 2.6838 2.6838 1.8399 1.8399 0.8951 0.8951
0.9538 0.9538 0.9554 0.7182 0.7182 0.6163 0.6163 0.5818 0.5357 0.5357
0.0573 0.3976 0.3596 0.3596 0.3584 0.3229 0.3150 0.1570 0.1669 0.1669
0.1810 0.1810 0.1919 0.2751 0.2723 0.2338 0.2452 0.2452 0.2509 0.2484
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.00813768
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400155.50795293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03910631
PAW double counting = 61681.13713536 -60059.40313606
entropy T*S EENTRO = 0.00118911
eigenvalues EBANDS = -2505.31109295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81261593 eV
energy without entropy = -417.81380504 energy(sigma->0) = -417.81301230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7298
total energy-change (2. order) :-0.1819106E-02 (-0.2271812E-05)
number of electron 674.0000009 magnetization -0.0049596
augmentation part 200.1985920 magnetization -0.0028253
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.189689 electrons x Angstroem
Tr[quadrupol] -14406.289599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001053 eV
added-field ion interaction -8.995512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41809E-02 rms(broyden)= 0.41807E-02
rms(prec ) = 0.46607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
12.9915 10.7240 2.5931 2.5931 2.7465 2.7465 1.9475 1.9475 0.8933 0.8933
1.1428 1.0669 0.8809 0.8809 0.7087 0.6136 0.6136 0.5798 0.5623 0.5623
0.0611 0.4152 0.3866 0.3567 0.3567 0.3540 0.3151 0.3097 0.1566 0.1665
0.1665 0.1807 0.1807 0.1919 0.2047 0.2749 0.2726 0.2453 0.2453 0.2499
0.2478 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65566028
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400155.92619997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03742750
PAW double counting = 61681.24411743 -60059.51216498
entropy T*S EENTRO = 0.00117561
eigenvalues EBANDS = -2507.53844847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81443504 eV
energy without entropy = -417.81561065 energy(sigma->0) = -417.81482691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7491
total energy-change (2. order) :-0.1222109E-02 (-0.3057449E-05)
number of electron 674.0000009 magnetization -0.0156908
augmentation part 200.1985636 magnetization -0.0148732
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.194174 electrons x Angstroem
Tr[quadrupol] -14406.150918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction -12.684237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29735E-02 rms(broyden)= 0.29732E-02
rms(prec ) = 0.33954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
13.9044 10.6976 3.3352 2.5272 2.5272 2.6016 1.9936 1.9936 1.7507 0.8929
0.8929 0.9719 0.9719 0.9306 0.6137 0.6137 0.6693 0.6693 0.5608 0.5608
0.5560 0.0699 0.3956 0.3699 0.3699 0.3619 0.3353 0.1555 0.1664 0.1664
0.1768 0.1781 0.1916 0.1957 0.3148 0.3006 0.2792 0.2680 0.2442 0.2442
0.2504 0.2478 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.96688584
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400156.86116657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03679666
PAW double counting = 61681.04013385 -60059.30808319
entropy T*S EENTRO = 0.00117609
eigenvalues EBANDS = -2502.91539738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81565715 eV
energy without entropy = -417.81683324 energy(sigma->0) = -417.81604918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7215
total energy-change (2. order) :-0.8135346E-03 (-0.2283685E-05)
number of electron 674.0000009 magnetization -0.0144915
augmentation part 200.1983308 magnetization -0.0118615
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.199071 electrons x Angstroem
Tr[quadrupol] -14406.227248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -12.410177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24328E-02 rms(broyden)= 0.24325E-02
rms(prec ) = 0.27956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
14.0709 10.6958 3.8098 2.5207 2.5207 2.5849 2.1164 2.1164 1.7121 0.8915
0.8915 1.0107 1.0107 0.9129 0.6999 0.6999 0.6104 0.6104 0.5625 0.5625
0.5672 0.0724 0.4588 0.3984 0.3683 0.3683 0.3606 0.3359 0.3150 0.1564
0.1665 0.1665 0.1776 0.1776 0.1926 0.1926 0.2953 0.2759 0.2681 0.2445
0.2445 0.2502 0.2478 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24088884
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400158.05652094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03660934
PAW double counting = 61680.90342279 -60059.17303385
entropy T*S EENTRO = 0.00118456
eigenvalues EBANDS = -2501.99301897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81647068 eV
energy without entropy = -417.81765524 energy(sigma->0) = -417.81686553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) :-0.3197437E-03 (-0.1099146E-05)
number of electron 674.0000009 magnetization -0.0014676
augmentation part 200.1979539 magnetization 0.0008011
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.202594 electrons x Angstroem
Tr[quadrupol] -14406.295045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -12.025357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19406E-02 rms(broyden)= 0.19403E-02
rms(prec ) = 0.22335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
11.1210 5.7987 4.3583 2.2871 2.2871 1.7263 1.7263 1.8221 1.4409 1.1223
1.1223 0.8791 0.8791 0.8159 0.7141 0.5992 0.5992 0.6147 0.5328 0.5328
0.0720 0.3825 0.3786 0.3494 0.3494 0.1547 0.1664 0.1710 0.1796 0.1796
0.1847 0.3131 0.3131 0.2842 0.2928 0.2671 0.2437 0.2437 0.2484 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62566740
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400159.02031174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03702158
PAW double counting = 61680.76961755 -60059.03955517
entropy T*S EENTRO = 0.00118080
eigenvalues EBANDS = -2501.41440839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81679042 eV
energy without entropy = -417.81797122 energy(sigma->0) = -417.81718402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6476
total energy-change (2. order) :-0.1813948E-03 (-0.7772056E-06)
number of electron 674.0000009 magnetization -0.0030099
augmentation part 200.1973554 magnetization -0.0033921
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.204914 electrons x Angstroem
Tr[quadrupol] -14406.349727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction -11.551657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15176E-02 rms(broyden)= 0.15173E-02
rms(prec ) = 0.17658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
11.3103 5.5075 5.0225 2.3205 2.3205 1.7833 1.7833 1.7760 1.4260 1.1349
1.1349 0.9252 0.9252 0.7603 0.7603 0.6106 0.6106 0.6147 0.5493 0.5493
0.4920 0.0724 0.3857 0.3707 0.3481 0.3481 0.1553 0.1664 0.1707 0.1805
0.1805 0.1847 0.3188 0.3104 0.2843 0.2915 0.2667 0.2433 0.2433 0.2484
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09933988
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400159.71608185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03759734
PAW double counting = 61680.83262510 -60059.10242310
entropy T*S EENTRO = 0.00117675
eigenvalues EBANDS = -2501.19320350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81697182 eV
energy without entropy = -417.81814857 energy(sigma->0) = -417.81736407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4709
total energy-change (2. order) :-0.2997139E-04 (-0.3069410E-06)
number of electron 674.0000009 magnetization -0.0025362
augmentation part 200.1972233 magnetization -0.0026029
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.206351 electrons x Angstroem
Tr[quadrupol] -14406.366242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction -11.632681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13537E-02 rms(broyden)= 0.13534E-02
rms(prec ) = 0.15775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
11.5011 5.2911 5.2911 2.3377 2.3377 1.7989 1.7989 1.5641 1.5641 1.2640
1.0805 1.0805 0.9434 0.8107 0.8107 0.6031 0.6031 0.6370 0.6206 0.5349
0.5349 0.0716 0.3854 0.3798 0.3489 0.3489 0.1563 0.1664 0.1715 0.1807
0.1807 0.1844 0.3227 0.3130 0.2915 0.2837 0.2217 0.2665 0.2403 0.2403
0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01829823
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400160.12502898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03765128
PAW double counting = 61680.75160715 -60059.02136651
entropy T*S EENTRO = 0.00117893
eigenvalues EBANDS = -2500.70333944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81700179 eV
energy without entropy = -417.81818072 energy(sigma->0) = -417.81739477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5123
total energy-change (2. order) : 0.2476294E-04 (-0.3477405E-06)
number of electron 674.0000009 magnetization 0.0022593
augmentation part 200.1970841 magnetization 0.0021308
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.207827 electrons x Angstroem
Tr[quadrupol] -14406.383005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -11.715859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11657E-02 rms(broyden)= 0.11653E-02
rms(prec ) = 0.13811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
11.5034 5.6721 5.6721 2.3381 2.3381 1.7238 1.7238 1.7299 1.7299 1.3702
1.0820 1.0820 0.9624 0.8030 0.8030 0.6723 0.6009 0.6009 0.6174 0.5371
0.5371 0.0661 0.4734 0.3841 0.3841 0.1593 0.1663 0.1715 0.1825 0.1825
0.1894 0.1894 0.3495 0.3495 0.2452 0.2452 0.2427 0.2485 0.2665 0.3139
0.2864 0.2916 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93510258
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400160.54157751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03758909
PAW double counting = 61680.63593909 -60058.90540950
entropy T*S EENTRO = 0.00118137
eigenvalues EBANDS = -2500.20379970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81697703 eV
energy without entropy = -417.81815839 energy(sigma->0) = -417.81737082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5050
total energy-change (2. order) : 0.1967346E-05 (-0.3195052E-06)
number of electron 674.0000009 magnetization 0.0022593
augmentation part 200.1970841 magnetization 0.0021308
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.209610 electrons x Angstroem
Tr[quadrupol] -14406.405038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -11.816385 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83455526
Ewald energy TEWEN = 350223.27336424
-Hartree energ DENC = -400161.10167277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03783656
PAW double counting = 61680.56979358 -60058.83896897
entropy T*S EENTRO = 0.00118349
eigenvalues EBANDS = -2499.54369976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81697506 eV
energy without entropy = -417.81815855 energy(sigma->0) = -417.81736956
--------------------------------------------------------------------------------------------------------
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 -73.7912 2 -73.7849 3 -73.7978 4 -73.7776 5 -73.7975
6 -73.7697 7 -73.7881 8 -73.7944 9 -73.7669 10 -73.7845
11 -73.7805 12 -73.7841 13 -73.7717 14 -73.7722 15 -73.7875
16 -73.7795 17 -74.3017 18 -74.3024 19 -74.3104 20 -74.2977
21 -74.2958 22 -74.3024 23 -74.3007 24 -74.2862 25 -74.3069
26 -74.3128 27 -74.2939 28 -74.2827 29 -74.3138 30 -74.3029
31 -74.2760 32 -74.3111 33 -74.3160 34 -74.2798 35 -74.3248
36 -74.2996 37 -74.2830 38 -74.2970 39 -74.2961 40 -74.2908
41 -74.3027 42 -74.3131 43 -74.3146 44 -74.2953 45 -74.2955
46 -74.3011 47 -74.3020 48 -74.2879 49 -73.9563 50 -73.7514
51 -73.9503 52 -73.7638 53 -73.7929 54 -73.8062 55 -73.7938
56 -73.8118 57 -73.7629 58 -73.7844 59 -73.7969 60 -73.7964
61 -73.8193 62 -73.7827 63 -73.8217 64 -73.8110 65 -40.9375
66 -40.5198 67 -39.9551 68 -40.2999 69 -77.4441 70 -76.8111
71 -76.7111 72 -76.6895 73 -94.9482
E-fermi : -0.1398 XC(G=0): -5.1699 alpha+bet : -5.4013
Fermi energy: -0.1398368910
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4924 1.00000
2 -21.9226 1.00000
3 -21.2462 1.00000
4 -21.0654 1.00000
5 -10.6145 1.00000
6 -9.7248 1.00000
7 -9.6020 1.00000
8 -9.0834 1.00000
9 -8.3728 1.00000
10 -7.8943 1.00000
11 -7.8887 1.00000
12 -7.8846 1.00000
13 -7.8825 1.00000
14 -7.8789 1.00000
15 -7.8747 1.00000
16 -7.2884 1.00000
17 -7.2166 1.00000
18 -7.1990 1.00000
19 -6.9581 1.00000
20 -6.9556 1.00000
21 -6.9527 1.00000
22 -6.8203 1.00000
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24 -6.8129 1.00000
25 -6.8105 1.00000
26 -6.8075 1.00000
27 -6.8027 1.00000
28 -6.7955 1.00000
29 -6.7937 1.00000
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31 -6.7378 1.00000
32 -6.7215 1.00000
33 -6.4931 1.00000
34 -6.3526 1.00000
35 -6.3484 1.00000
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73 -5.4269 1.00000
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78 -5.2092 1.00000
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80 -5.1428 1.00000
81 -5.1219 1.00000
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85 -5.0504 1.00000
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93 -5.0029 1.00000
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96 -4.6402 1.00000
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128 -4.1008 1.00000
129 -4.0588 1.00000
130 -4.0405 1.00000
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230 -2.3504 1.00000
231 -2.3021 1.00000
232 -2.2966 1.00000
233 -2.2919 1.00000
234 -2.2420 1.00000
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236 -2.2199 1.00000
237 -2.1572 1.00000
238 -2.1556 1.00000
239 -2.1516 1.00000
240 -2.1448 1.00000
241 -2.1421 1.00000
242 -2.1297 1.00000
243 -2.0800 1.00000
244 -2.0774 1.00000
245 -2.0725 1.00000
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247 -2.0325 1.00000
248 -1.9700 1.00000
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250 -1.7821 1.00000
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252 -1.7603 1.00000
253 -1.7570 1.00000
254 -1.7530 1.00000
255 -1.7132 1.00000
256 -1.7112 1.00000
257 -1.7092 1.00000
258 -1.6929 1.00000
259 -1.6906 1.00000
260 -1.6875 1.00000
261 -1.6830 1.00000
262 -1.6766 1.00000
263 -1.6552 1.00000
264 -1.6538 1.00000
265 -1.6492 1.00000
266 -1.6475 1.00000
267 -1.6412 1.00000
268 -1.6349 1.00000
269 -1.4921 1.00000
270 -1.4819 1.00000
271 -1.4809 1.00000
272 -1.4647 1.00000
273 -1.4605 1.00000
274 -1.4558 1.00000
275 -1.4316 1.00000
276 -1.4283 1.00000
277 -1.4122 1.00000
278 -1.4045 1.00000
279 -1.3958 1.00000
280 -1.3779 1.00000
281 -1.3619 1.00000
282 -1.3548 1.00000
283 -1.3516 1.00000
284 -1.3471 1.00000
285 -1.3209 1.00000
286 -1.3160 1.00000
287 -1.2852 1.00000
288 -1.2145 1.00000
289 -1.2060 1.00000
290 -1.1972 1.00000
291 -1.1914 1.00000
292 -1.1900 1.00000
293 -1.1824 1.00000
294 -1.1742 1.00000
295 -1.0893 1.00000
296 -1.0837 1.00000
297 -1.0779 1.00000
298 -0.9080 1.00000
299 -0.9034 1.00000
300 -0.8612 1.00000
301 -0.6974 1.00000
302 -0.6880 1.00000
303 -0.6806 1.00000
304 -0.6699 1.00000
305 -0.6668 1.00000
306 -0.6630 1.00000
307 -0.6118 1.00000
308 -0.6086 1.00000
309 -0.5751 1.00000
310 -0.4884 1.00000
311 -0.4779 1.00000
312 -0.4740 1.00000
313 -0.4681 1.00000
314 -0.4365 1.00000
315 -0.4138 1.00000
316 -0.3600 1.00000
317 -0.3443 1.00000
318 -0.3106 1.00001
319 -0.2764 1.00039
320 -0.2743 1.00048
321 -0.2692 1.00077
322 -0.1658 0.88029
323 -0.1650 0.87140
324 -0.1212 0.20697
325 -0.1141 0.12214
326 -0.1095 0.07655
327 -0.1038 0.03286
328 -0.0993 0.00746
329 -0.0961 -0.00680
330 -0.0947 -0.01187
331 -0.0900 -0.02487
332 -0.0887 -0.02739
333 -0.0868 -0.03039
334 -0.0776 -0.03540
335 -0.0670 -0.02954
336 -0.0305 -0.00417
337 -0.0295 -0.00387
338 -0.0284 -0.00357
339 0.0961 -0.00000
340 0.1111 -0.00000
341 0.1155 -0.00000
342 0.1220 -0.00000
343 0.1422 -0.00000
344 0.1450 -0.00000
345 0.1462 -0.00000
346 0.1547 -0.00000
347 0.1607 -0.00000
348 0.1621 -0.00000
349 0.1625 -0.00000
350 0.1669 -0.00000
351 0.1708 -0.00000
352 0.2205 -0.00000
353 0.2678 -0.00000
354 0.4344 -0.00000
355 0.4419 -0.00000
356 0.4489 -0.00000
357 0.4765 -0.00000
358 0.4769 -0.00000
359 0.4778 -0.00000
360 0.5459 -0.00000
361 0.8068 -0.00000
362 0.8127 -0.00000
363 0.8225 -0.00000
364 0.8672 -0.00000
365 1.9288 0.00000
366 1.9309 0.00000
367 1.9335 0.00000
368 1.9353 0.00000
369 1.9366 0.00000
370 1.9377 0.00000
371 2.1738 0.00000
372 2.1902 0.00000
373 2.2107 0.00000
374 2.2269 0.00000
375 2.2457 0.00000
376 2.2553 0.00000
377 2.2618 0.00000
378 2.2659 0.00000
379 2.3947 0.00000
380 2.4499 0.00000
381 2.4572 0.00000
382 2.4639 0.00000
383 2.4687 0.00000
384 2.4844 0.00000
385 2.5033 0.00000
386 2.5969 0.00000
387 2.6037 0.00000
388 2.6183 0.00000
389 2.9373 0.00000
390 2.9407 0.00000
391 2.9490 0.00000
392 3.5256 0.00000
393 3.5526 0.00000
394 3.5652 0.00000
395 3.5762 0.00000
396 3.6186 0.00000
397 3.6554 0.00000
398 4.2615 0.00000
399 4.3790 0.00000
400 4.4247 0.00000
401 4.5265 0.00000
402 4.5413 0.00000
403 4.6286 0.00000
404 4.7514 0.00000
405 5.0272 0.00000
406 5.2264 0.00000
407 5.3090 0.00000
408 5.3494 0.00000
409 5.3957 0.00000
410 5.4087 0.00000
411 5.4322 0.00000
412 5.4783 0.00000
413 5.5012 0.00000
414 5.5341 0.00000
415 5.7305 0.00000
416 5.8669 0.00000
417 5.9178 0.00000
418 5.9379 0.00000
419 5.9529 0.00000
420 5.9825 0.00000
421 6.0424 0.00000
422 6.0836 0.00000
423 6.1208 0.00000
424 6.3001 0.00000
425 6.3199 0.00000
426 6.4072 0.00000
427 6.4160 0.00000
428 6.4495 0.00000
429 6.5230 0.00000
430 6.5550 0.00000
431 6.6620 0.00000
432 6.7719 0.00000
433 6.8402 0.00000
434 6.8692 0.00000
435 6.9123 0.00000
436 6.9867 0.00000
437 7.0273 0.00000
438 7.1034 0.00000
439 7.1499 0.00000
440 7.2015 0.00000
441 7.2441 0.00000
442 7.2577 0.00000
443 7.2936 0.00000
444 7.3399 0.00000
445 7.3866 0.00000
446 7.4585 0.00000
447 7.4794 0.00000
448 7.5219 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4923 1.00000
2 -21.9225 1.00000
3 -21.2461 1.00000
4 -21.0653 1.00000
5 -10.6145 1.00000
6 -9.6025 1.00000
7 -9.4807 1.00000
8 -9.0835 1.00000
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10 -8.1918 1.00000
11 -8.1883 1.00000
12 -8.1326 1.00000
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14 -7.3035 1.00000
15 -7.2993 1.00000
16 -7.2290 1.00000
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27 -6.7214 1.00000
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35 -6.4491 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62070
E6 (eV) : -19.8863
E8 (eV) : -17.7344
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 385944.04387385157.97650************ -292.46241 112.99559 158.40820
Hartree396167.01114395532.63202************ -153.80636 99.35184 167.90971
E(xc) -2989.94158 -2990.45331 -3009.91696 -0.53533 0.04613 -0.15033
Local ************************800218.21056 422.49805 -207.49044 -327.42326
n-local 305.76380 306.25763 239.25068 -0.42004 -0.78591 -0.37994
augment 3335.98249 3335.90581 3452.69427 0.87442 -0.52101 -0.13838
Kinetic 9845.31422 9849.56866 10183.66140 23.23980 -4.15953 1.79482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59856 -39.53292 -26.58139 0.00934 -0.01127 -0.03652
-------------------------------------------------------------------------------------
Total -67.92174 -68.20958 -3.02109 -0.60251 -0.57460 -0.01571
in kB -35.18733 -35.33645 -1.56510 -0.31214 -0.29768 -0.00814
external pressure = -24.03 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.971E+00 0.152E+02 -.774E+03 0.101E+01 -.152E+02 0.774E+03 -.241E-01 -.178E-01 0.407E+00 -.289E-02 0.421E-02 0.254E-01
-.161E+01 -.233E+01 -.783E+03 0.164E+01 0.234E+01 0.782E+03 -.274E-01 -.318E-02 0.438E+00 -.435E-02 0.885E-03 0.253E-01
0.357E+01 0.997E+01 -.782E+03 -.360E+01 -.100E+02 0.782E+03 0.265E-01 0.547E-01 0.396E+00 -.153E-02 0.175E-02 0.240E-01
0.613E+01 -.644E+01 -.770E+03 -.609E+01 0.646E+01 0.770E+03 -.412E-01 -.136E-01 0.492E+00 0.140E-02 -.103E-02 0.253E-01
-.128E+02 -.864E+01 -.766E+03 0.128E+02 0.860E+01 0.766E+03 0.122E-01 0.508E-01 0.360E+00 -.450E-02 0.117E-03 0.262E-01
-.141E+02 0.119E+02 -.741E+03 0.141E+02 -.119E+02 0.741E+03 0.319E-02 0.992E-01 0.396E+00 -.276E-02 0.317E-02 0.261E-01
-.561E+01 -.135E+02 -.727E+03 0.563E+01 0.135E+02 0.727E+03 -.296E-01 -.413E-01 0.305E+00 0.470E-04 -.700E-03 0.248E-01
-.538E+01 0.472E+01 -.774E+03 0.543E+01 -.480E+01 0.774E+03 -.483E-01 0.825E-01 0.481E+00 0.142E-03 -.367E-03 0.262E-01
-.637E+01 -.110E+02 -.771E+03 0.635E+01 0.110E+02 0.771E+03 0.275E-01 -.244E-01 0.453E+00 -.145E-02 -.681E-03 0.260E-01
0.778E+00 0.834E+00 -.784E+03 -.796E+00 -.792E+00 0.783E+03 0.909E-02 -.384E-01 0.413E+00 0.281E-02 -.839E-03 0.256E-01
0.166E+01 -.155E+02 -.753E+03 -.172E+01 0.155E+02 0.753E+03 0.689E-01 -.777E-01 0.555E+00 0.442E-02 -.226E-02 0.258E-01
-.325E+01 0.522E+01 -.780E+03 0.326E+01 -.522E+01 0.780E+03 -.185E-01 0.507E-02 0.374E+00 0.161E-02 0.173E-02 0.268E-01
-.178E+02 0.324E+02 -.237E+04 0.178E+02 -.327E+02 0.237E+04 -.283E-01 0.367E+00 0.262E+01 0.207E-02 0.200E-02 0.242E-01
0.141E+02 0.732E+02 -.258E+04 -.141E+02 -.736E+02 0.258E+04 -.146E-01 0.383E+00 0.978E+00 0.743E-04 0.157E-02 0.211E-01
0.647E+02 0.447E+02 -.248E+04 -.653E+02 -.452E+02 0.248E+04 0.583E+00 0.413E+00 0.239E+01 0.327E-02 -.642E-03 0.201E-01
-.269E+02 0.619E+02 -.259E+04 0.269E+02 -.621E+02 0.259E+04 -.560E-01 0.149E+00 0.590E+00 -.368E-03 0.430E-02 0.235E-01
0.127E+02 -.854E+02 -.249E+04 -.126E+02 0.860E+02 0.249E+04 -.913E-01 -.564E+00 0.841E+00 0.498E-02 -.102E-02 0.221E-01
0.579E+01 -.219E+02 -.262E+04 -.582E+01 0.220E+02 0.262E+04 0.223E-01 -.320E-01 0.851E+00 0.327E-02 0.535E-03 0.221E-01
0.456E+02 -.461E+02 -.257E+04 -.458E+02 0.464E+02 0.257E+04 0.177E+00 -.272E+00 0.758E+00 0.142E-02 -.115E-02 0.214E-01
0.349E+01 0.869E+01 -.263E+04 -.349E+01 -.874E+01 0.263E+04 0.122E-01 0.616E-01 0.927E+00 -.215E-02 0.176E-02 0.221E-01
0.252E+02 0.353E+02 -.263E+04 -.253E+02 -.355E+02 0.263E+04 0.685E-01 0.215E+00 0.104E+01 0.348E-03 -.212E-02 0.187E-01
0.260E+02 0.102E+02 -.261E+04 -.262E+02 -.102E+02 0.261E+04 0.229E+00 0.359E-01 0.104E+01 -.172E-02 -.114E-02 0.209E-01
-.125E+02 0.198E+02 -.263E+04 0.125E+02 -.198E+02 0.263E+04 -.421E-02 0.236E-01 0.901E+00 -.971E-04 0.723E-04 0.215E-01
-.631E+02 0.143E+02 -.255E+04 0.634E+02 -.143E+02 0.255E+04 -.272E+00 0.166E-01 0.623E+00 -.373E-02 0.132E-02 0.247E-01
-.729E+01 -.516E+01 -.263E+04 0.731E+01 0.517E+01 0.263E+04 -.149E-01 -.104E-02 0.925E+00 -.292E-02 -.990E-03 0.207E-01
-.437E+02 -.690E+02 -.254E+04 0.439E+02 0.691E+02 0.254E+04 -.176E+00 -.911E-01 0.268E+00 -.168E-02 -.124E-02 0.234E-01
-.188E+01 -.366E+02 -.262E+04 0.193E+01 0.367E+02 0.262E+04 -.592E-01 -.104E-01 0.895E+00 0.178E-02 -.225E-02 0.208E-01
-.170E+02 -.258E+02 -.262E+04 0.169E+02 0.258E+02 0.262E+04 0.150E-01 0.155E-01 0.925E+00 -.486E-02 -.987E-03 0.226E-01
-.618E+02 0.771E+02 -.290E+03 0.674E+02 -.837E+02 0.289E+03 -.538E+01 0.634E+01 0.812E+00 -.160E-03 0.857E-03 0.406E-02
-.494E+02 -.760E+02 -.282E+03 0.528E+02 0.818E+02 0.281E+03 -.373E+01 -.635E+01 0.153E+01 -.828E-04 -.576E-03 0.380E-02
-.459E+02 0.105E+02 -.308E+03 0.538E+02 -.115E+02 0.308E+03 -.786E+01 0.934E+00 -.411E+00 0.150E-02 0.894E-04 0.304E-02
0.317E+02 -.896E+02 -.312E+03 -.333E+02 0.975E+02 0.312E+03 0.155E+01 -.801E+01 -.742E-02 0.100E-02 -.166E-03 0.216E-02
0.109E+00 0.334E+02 -.176E+04 -.390E+02 -.342E+02 0.177E+04 0.390E+02 0.142E+01 -.113E+02 0.253E-02 0.721E-03 0.283E-01
0.151E+03 0.406E+02 -.187E+04 -.181E+03 -.736E+02 0.188E+04 0.295E+02 0.328E+02 -.560E+01 0.700E-02 0.262E-03 0.134E-01
-.307E+03 0.346E+02 -.145E+04 0.356E+03 -.355E+02 0.144E+04 -.488E+02 0.907E+00 0.969E+01 -.250E-01 0.584E-04 0.128E-01
0.152E+03 -.244E+03 -.147E+04 -.179E+03 0.286E+03 0.147E+04 0.267E+02 -.419E+02 0.101E+01 0.141E-01 -.218E-01 0.787E-02
0.848E+02 0.207E+03 -.152E+04 -.882E+02 -.214E+03 0.153E+04 0.335E+01 0.657E+01 -.236E+01 0.283E-02 0.402E-02 0.567E-02
-----------------------------------------------------------------------------------------------
-.345E+02 0.673E+01 0.583E+01 -.242E-12 0.256E-12 0.161E-10 0.345E+02 -.671E+01 -.688E+01 0.341E-02 -.166E-01 0.104E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04347 6.38442 29.04935 0.003466 -0.000351 0.007294
9.65916 8.78248 29.04524 0.002290 -0.001315 0.012857
8.27534 6.38537 29.04977 -0.002705 -0.003411 -0.006164
6.88756 8.78533 29.04155 -0.000607 0.000525 0.004353
12.43147 3.98227 0.00616 0.001223 -0.000220 0.011693
11.04522 1.58433 29.04902 0.002978 -0.001510 0.003350
9.66045 3.98216 29.04521 0.000198 -0.002432 0.006545
2.73126 1.58504 0.00823 -0.001254 -0.002589 0.012225
15.20099 8.78609 29.04210 0.000360 -0.002596 0.003581
13.81437 6.38326 29.05175 0.003197 0.000804 0.005869
12.43048 8.78338 29.04460 0.000337 -0.001269 0.008273
5.50102 6.38490 29.04835 -0.001699 -0.003175 -0.004433
8.27493 1.58086 29.04756 -0.002575 -0.001613 0.004163
6.88735 3.98146 29.04700 -0.000159 -0.001153 0.002830
5.49982 1.58110 0.00416 0.005749 -0.000904 0.010538
4.11340 3.98148 0.00535 0.003045 -0.000462 0.015260
12.43077 7.17932 2.29279 0.005340 0.004077 0.004905
11.04801 4.78122 2.29445 0.004939 0.002718 0.000335
9.66161 7.18083 2.29818 0.000064 0.002387 -0.010367
13.82190 4.77805 2.31131 0.002814 0.009050 -0.001870
11.04468 9.58066 2.29391 0.003213 0.003071 0.006103
4.11934 2.38614 2.31935 0.002102 0.000146 -0.006967
8.27832 9.58375 2.29066 -0.000689 0.006291 0.004759
12.44597 2.38724 2.31081 0.000070 0.004175 0.004609
8.27579 4.77922 2.28531 -0.001355 0.005391 -0.005814
6.88987 7.18353 2.28551 -0.000626 0.003280 -0.009379
5.50164 4.77955 2.29394 0.001516 0.006735 -0.000275
15.20192 7.17893 2.28608 0.005651 0.003499 -0.001125
9.66411 2.38169 2.29371 0.000430 0.002086 -0.005911
13.81703 9.58451 2.29187 0.002091 0.000357 -0.002748
6.88266 2.38197 2.29349 0.003662 0.007014 0.000892
16.59267 9.58935 2.28499 -0.000236 -0.002638 0.002538
5.49350 3.18406 4.57052 0.006243 0.004378 -0.010056
4.11918 5.58010 4.56195 -0.002713 0.011629 -0.000993
2.74913 3.18848 4.60774 0.000278 0.002728 -0.003547
12.42943 5.57739 4.55883 0.004799 0.003730 0.005256
6.88852 0.78135 4.55546 0.006887 0.003614 -0.008168
11.04921 7.97889 4.55410 0.000589 0.007843 -0.002103
4.11520 0.77405 4.56273 0.003294 0.012788 0.005059
13.82164 7.98544 4.54311 0.001315 0.007514 -0.000614
9.66276 5.57210 4.55488 0.003700 0.014834 -0.019565
8.27932 3.17035 4.53753 -0.003353 0.016857 -0.005166
6.89649 5.58808 4.53279 -0.003508 -0.001461 -0.005377
11.05646 3.17383 4.55444 -0.003629 0.008337 -0.006041
8.27332 7.98522 4.54799 0.005210 0.004965 -0.014037
1.35119 0.78601 4.55639 -0.006261 0.002698 -0.004699
5.50134 7.99538 4.53001 0.006642 -0.005115 0.000372
9.66538 0.78206 4.55490 -0.001613 0.006833 -0.008010
6.89119 3.97505 6.78054 -0.018629 0.019712 0.020818
5.49985 1.55828 6.85747 0.007452 0.017851 -0.013624
4.08854 3.99387 6.92526 0.008145 -0.004184 -0.036776
8.27826 1.56693 6.86310 -0.005601 0.027784 -0.029993
5.51352 6.41245 6.80933 0.000911 -0.002722 0.000625
15.20534 8.78466 6.85402 -0.002208 0.007910 -0.025520
13.80220 6.40112 6.84059 0.004585 0.002793 -0.006860
12.43106 8.77689 6.85679 0.005422 0.019754 -0.017691
2.72759 1.56421 6.87524 -0.013022 -0.003592 -0.011752
12.41375 3.97860 6.87146 -0.014245 0.012936 -0.010750
11.04779 1.57407 6.86246 -0.011074 0.012708 -0.015342
9.67273 3.97431 6.85102 -0.016554 0.016964 -0.027907
9.66167 8.77451 6.86050 -0.001948 0.005477 -0.020335
8.29078 6.38849 6.85194 -0.016486 -0.005298 -0.020663
6.89364 8.78159 6.85141 -0.004607 0.003189 -0.027121
11.04502 6.37804 6.86195 -0.011915 0.014058 -0.020982
7.76544 3.52676 9.23013 0.240254 -0.254711 -0.113281
7.64032 5.08573 9.12196 -0.292340 -0.518373 0.083816
5.31880 4.39564 9.30927 0.065028 -0.063031 0.082660
4.17672 5.45026 9.25800 -0.084700 -0.034040 -0.034593
7.12204 4.25285 9.32765 0.111591 0.627730 0.076854
4.33542 4.48259 9.26041 -0.059978 -0.152430 -0.103406
8.75721 4.28134 11.71859 0.041655 0.008282 0.145360
6.59839 5.51319 11.97030 0.104385 -0.109903 0.125723
7.33706 4.26422 12.01214 -0.096834 0.212994 0.000506
-----------------------------------------------------------------------------------
total drift: -0.000108 0.001132 -0.005188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4376748265 eV
energy without entropy= -455.4388583134 energy(sigma->0) = -455.43806932
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 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 0.213 7.202 7.791
17 0.365 0.272 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.366 0.273 7.196 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.833
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.761
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.207 7.800
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.209 7.806
63 0.377 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.165 0.640 0.356 2.161
66 1.128 0.603 0.332 2.062
67 1.154 0.675 0.346 2.175
68 1.168 0.625 0.349 2.141
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.778
73 0.521 0.696 0.111 1.328
--------------------------------------------------
tot 29.41 21.37 462.32 513.10
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): 6358.823
User time (sec): 5052.665
System time (sec): 1306.159
Elapsed time (sec): 6370.347
Maximum memory used (kb): 213884.
Average memory used (kb): N/A
Minor page faults: 182148
Major page faults: 0
Voluntary context switches: 3867