./neb1_max1_image04_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 22:10:31
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 0.665 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.415 0.915 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.81
4 0.165 0.915 0.999- 6 2.77 12 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.915 0.415 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.81
20 2.81
6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.83
7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.165 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.916 0.999- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.82
11 0.665 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.81 21 2.81
17 2.81
12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.415 0.415 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80
27 2.81
15 0.415 0.165 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.82
16 0.165 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
18 0.748 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.81
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.80 3 2.81 2 2.81
20 0.999 0.498 0.079- 34 2.76 36 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.81 5 2.81 10 2.82
21 0.498 0.998 0.079- 38 2.76 37 2.76 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.81
22 0.248 0.249 0.080- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.82
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.81
24 0.999 0.249 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.81 6 2.83
25 0.498 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 26 2.77 31 2.77
27 2.78 14 2.80 7 2.80 3 2.80
26 0.248 0.749 0.079- 43 2.75 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.75 20 2.76 22 2.76 31 2.77 34 2.77 28 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.81 12 2.81
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.748 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 7 2.81 13 2.81
30 0.748 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.81
31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.76 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 46 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 40 2.77 28 2.78 43 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 57 2.79 24 2.79 51 2.80
36 0.832 0.582 0.157- 20 2.76 18 2.77 41 2.77 17 2.77 44 2.77 38 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.81
41 0.582 0.581 0.156- 18 2.76 19 2.76 36 2.77 25 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.582 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.832 0.331 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.77 26 2.77 43 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.75 44 2.76 23 2.77 39 2.77 47 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.80
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 63 2.81 54 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 44 2.77 30 2.77 32 2.77 40 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.67 65 2.68 33 2.74 42 2.75 43 2.76 60 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 51 2.80
33 2.80
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 50 2.80 49 2.80
53 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.79 46 2.80
39 2.80
58 0.913 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.415 0.236- 58 2.75 49 2.77 59 2.77 64 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.80 45 2.81
43 2.82
63 0.165 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.507 0.361 0.320- 69 0.99 66 1.57 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.57 67 2.36 49 2.67
67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71
68 0.090 0.550 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.99 66 0.99
70 0.161 0.451 0.317- 68 0.98 67 1.00
71 0.557 0.454 0.406-
72 0.302 0.582 0.418-
73 0.429 0.451 0.414-
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664514550 0.665445270 0.999668890
0.414742430 0.915216040 0.999604770
0.414698790 0.665481210 0.999590280
0.164570870 0.915493800 0.999410050
0.914692470 0.415293690 0.999956590
0.914554230 0.165450420 0.999609110
0.664783970 0.415234370 0.999511840
0.164631240 0.165497650 0.000013290
0.914404990 0.915603410 0.999434530
0.914464870 0.665422650 0.999738800
0.664634880 0.915321080 0.999519470
0.164544770 0.665474110 0.999579450
0.664879700 0.165186260 0.999565700
0.414746090 0.415214790 0.999599060
0.414698890 0.165193110 0.999882430
0.164581720 0.415231330 0.999894860
0.748177420 0.748341930 0.078871070
0.748301340 0.498653150 0.078867220
0.498235870 0.748527590 0.078968760
0.998748930 0.498252230 0.079487120
0.498006260 0.998475740 0.078902180
0.247874080 0.249183160 0.079617940
0.248345400 0.998780090 0.078797480
0.998971830 0.249279330 0.079401260
0.498254310 0.498585740 0.078562760
0.248154500 0.748789550 0.078574530
0.247911300 0.498414680 0.078957750
0.998279120 0.748134040 0.078691320
0.748483090 0.248542750 0.078827530
0.748024070 0.998845270 0.078775760
0.497432010 0.248801490 0.078868430
0.998014120 0.999193370 0.078606530
0.330352470 0.332059460 0.156860160
0.081747240 0.581658870 0.156801210
0.082625760 0.332680830 0.158107120
0.831510020 0.581588000 0.156638590
0.581630820 0.081999160 0.156398450
0.581903860 0.831721810 0.156429030
0.331661950 0.081378670 0.156709410
0.831712960 0.832188930 0.156122020
0.582089690 0.581189130 0.156366030
0.582305570 0.331069110 0.155909740
0.331729630 0.582445380 0.155837240
0.832455340 0.331336520 0.156414330
0.331319870 0.832155170 0.156231060
0.081537170 0.082337130 0.156436260
0.080866930 0.832862170 0.155764730
0.831775720 0.081998070 0.156483260
0.415899080 0.414634380 0.233098970
0.416094200 0.162996020 0.235533870
0.162993070 0.415391940 0.237835480
0.665478170 0.164418620 0.235823370
0.164632530 0.667639260 0.234412910
0.914853480 0.915399600 0.235483760
0.912734300 0.666965450 0.235239320
0.665116730 0.914817230 0.235584160
0.165305520 0.163079440 0.236039750
0.913045130 0.415005030 0.235956600
0.915017470 0.164631470 0.235761020
0.665441310 0.414738540 0.235518180
0.415377710 0.914312850 0.235669710
0.415613070 0.665217410 0.235612320
0.165249510 0.914926000 0.235380480
0.664673540 0.664992640 0.235723060
0.506713240 0.361463210 0.320273950
0.416597240 0.523444390 0.314878570
0.251766770 0.448517290 0.321352710
0.089909360 0.549708840 0.319048390
0.412975100 0.441159370 0.326579740
0.160979250 0.450839730 0.316634680
0.556528080 0.453799100 0.405536170
0.301638380 0.582245260 0.418241590
0.428948840 0.450748660 0.413697250
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66451455 0.66544527 0.99966889
0.41474243 0.91521604 0.99960477
0.41469879 0.66548121 0.99959028
0.16457087 0.91549380 0.99941005
0.91469247 0.41529369 0.99995659
0.91455423 0.16545042 0.99960911
0.66478397 0.41523437 0.99951184
0.16463124 0.16549765 0.00001329
0.91440499 0.91560341 0.99943453
0.91446487 0.66542265 0.99973880
0.66463488 0.91532108 0.99951947
0.16454477 0.66547411 0.99957945
0.66487970 0.16518626 0.99956570
0.41474609 0.41521479 0.99959906
0.41469889 0.16519311 0.99988243
0.16458172 0.41523133 0.99989486
0.74817742 0.74834193 0.07887107
0.74830134 0.49865315 0.07886722
0.49823587 0.74852759 0.07896876
0.99874893 0.49825223 0.07948712
0.49800626 0.99847574 0.07890218
0.24787408 0.24918316 0.07961794
0.24834540 0.99878009 0.07879748
0.99897183 0.24927933 0.07940126
0.49825431 0.49858574 0.07856276
0.24815450 0.74878955 0.07857453
0.24791130 0.49841468 0.07895775
0.99827912 0.74813404 0.07869132
0.74848309 0.24854275 0.07882753
0.74802407 0.99884527 0.07877576
0.49743201 0.24880149 0.07886843
0.99801412 0.99919337 0.07860653
0.33035247 0.33205946 0.15686016
0.08174724 0.58165887 0.15680121
0.08262576 0.33268083 0.15810712
0.83151002 0.58158800 0.15663859
0.58163082 0.08199916 0.15639845
0.58190386 0.83172181 0.15642903
0.33166195 0.08137867 0.15670941
0.83171296 0.83218893 0.15612202
0.58208969 0.58118913 0.15636603
0.58230557 0.33106911 0.15590974
0.33172963 0.58244538 0.15583724
0.83245534 0.33133652 0.15641433
0.33131987 0.83215517 0.15623106
0.08153717 0.08233713 0.15643626
0.08086693 0.83286217 0.15576473
0.83177572 0.08199807 0.15648326
0.41589908 0.41463438 0.23309897
0.41609420 0.16299602 0.23553387
0.16299307 0.41539194 0.23783548
0.66547817 0.16441862 0.23582337
0.16463253 0.66763926 0.23441291
0.91485348 0.91539960 0.23548376
0.91273430 0.66696545 0.23523932
0.66511673 0.91481723 0.23558416
0.16530552 0.16307944 0.23603975
0.91304513 0.41500503 0.23595660
0.91501747 0.16463147 0.23576102
0.66544131 0.41473854 0.23551818
0.41537771 0.91431285 0.23566971
0.41561307 0.66521741 0.23561232
0.16524951 0.91492600 0.23538048
0.66467354 0.66499264 0.23572306
0.50671324 0.36146321 0.32027395
0.41659724 0.52344439 0.31487857
0.25176677 0.44851729 0.32135271
0.08990936 0.54970884 0.31904839
0.41297510 0.44115937 0.32657974
0.16097925 0.45083973 0.31663468
0.55652808 0.45379910 0.40553617
0.30163838 0.58224526 0.41824159
0.42894884 0.45074866 0.41369725
position of ions in cartesian coordinates (Angst):
11.05626865 6.38929731 29.04279094
9.67166192 8.78748057 29.04092810
8.28678560 6.38964239 29.04050713
6.89957466 8.79014749 29.03527101
12.44326345 3.98745768 29.05114931
11.05673717 1.58857831 29.04105418
9.67222412 3.98688812 29.03822826
2.74267797 1.58903179 0.00038611
15.21351800 8.79119992 29.03598221
13.82731740 6.38908012 29.04482199
12.44277675 8.78848912 29.03844993
5.51331369 6.38957422 29.04019249
8.28715633 1.58604197 29.03979302
6.89997067 3.98670012 29.04076221
5.51346474 1.58610774 29.04899479
4.12651507 3.98685893 29.04935591
12.44336398 7.18523265 2.29139470
11.06060065 4.78783662 2.29128285
9.67331627 7.18701527 2.29423283
13.83506550 4.78398717 2.30929244
11.05634563 9.58690165 2.29229852
4.12948942 2.39254130 2.31309307
8.29006785 9.58982388 2.28925673
12.45736799 2.39346468 2.30679800
8.28798061 4.78718938 2.28243755
6.90214135 7.18953049 2.28277950
5.51150449 4.78554694 2.29391296
15.21506403 7.18323658 2.28617253
9.67614125 2.38639238 2.29012976
13.83031649 9.59044971 2.28862572
6.89419740 2.38887668 2.29131800
16.60386079 9.59379200 2.28370918
5.50333967 3.18828115 4.55716576
4.13072020 5.58481910 4.55545312
2.76026300 3.19424726 4.59339295
12.44287212 5.58413864 4.55072861
6.90304083 0.78731796 4.54375197
11.06211787 7.98580764 4.54464039
4.12822137 0.78136030 4.55278611
13.83431577 7.99029271 4.53572101
9.67536281 5.58030887 4.54281009
8.29122848 3.17877227 4.52955376
6.90660988 5.59237080 4.52744746
11.06609627 3.18133982 4.54421332
8.28632060 7.98996856 4.53888888
1.36042618 0.79056299 4.54485044
5.51349318 7.99675685 4.52534087
9.67636622 0.78730749 4.54621590
6.90953628 3.98112730 6.77208696
5.51675494 1.56501230 6.84282667
4.10979220 3.98840104 6.90969399
8.28953613 1.57867145 6.85123735
5.52628908 6.41036298 6.81026008
15.21736056 8.78924303 6.84137086
13.81668318 6.40389337 6.83426929
12.44532590 8.78365138 6.84428772
2.73674842 1.56581326 6.85752371
12.42339938 3.98468611 6.85510800
11.05733326 1.58071513 6.84942593
9.67676338 3.98212739 6.84237084
9.67369842 8.77880856 6.84677315
8.29545976 6.38710950 6.84510583
6.90395110 8.78469574 6.83837032
11.05552223 6.38495136 6.84832310
7.62163206 3.47060235 9.30473026
7.52045954 5.02587062 9.14798147
5.27764602 4.30645531 9.33607084
4.04409942 5.27804971 9.26912479
7.02415836 4.23580797 9.48792866
4.28396822 4.32875430 9.19900070
8.68578357 4.35716880 11.78180328
6.57188185 5.59044934 12.15092635
7.25441536 4.32787989 12.01890232
--------------------------------------------------------------------------------------------------------
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 4707 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4214536E+04 (-0.2538129E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14404.306542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010436 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177371
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400375.58784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32647154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00016966
eigenvalues EBANDS = 2460.51954508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.53566221 eV
energy without entropy = 4214.53583187 energy(sigma->0) = 4214.53571876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321169E+04 (-0.3926387E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14404.306542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010436 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177371
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400375.58784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32647154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00123168
eigenvalues EBANDS = -1860.65120071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.63368224 eV
energy without entropy = -106.63491391 energy(sigma->0) = -106.63409280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3208042E+03 (-0.3000521E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14404.306542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010436 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177371
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400375.58784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32647154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01322664
eigenvalues EBANDS = -2181.46739360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43788017 eV
energy without entropy = -427.45110680 energy(sigma->0) = -427.44228905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8444422E+01 (-0.8348055E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14404.306542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010436 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177371
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400375.58784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32647154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01377626
eigenvalues EBANDS = -2189.91236503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88230198 eV
energy without entropy = -435.89607823 energy(sigma->0) = -435.88689406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2780605E+00 (-0.2773605E+00)
number of electron 674.0000008 magnetization 69.8744387
augmentation part 188.3487264 magnetization 53.6347901
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14404.306542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99687E+01 rms(broyden)= 0.99683E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177371
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400375.58784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32647154
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01380956
eigenvalues EBANDS = -2190.19045879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.16036243 eV
energy without entropy = -436.17417199 energy(sigma->0) = -436.16496562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4808115E+02 (-0.1100860E+02)
number of electron 674.0000009 magnetization 66.9904683
augmentation part 199.4290888 magnetization 50.6119992
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.762655 electrons x Angstroem
Tr[quadrupol] -14390.963174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017016 eV
added-field ion interaction 34.009413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71492E+01 rms(broyden)= 0.71485E+01
rms(prec ) = 0.76003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.64460622
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399512.90833255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96714467
PAW double counting = 52086.19227509 -50378.06039175
entropy T*S EENTRO = 0.02543901
eigenvalues EBANDS = -2953.72391542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.07921159 eV
energy without entropy = -388.10465060 energy(sigma->0) = -388.08769126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.3540529E+03 (-0.3780632E+02)
number of electron 674.0000008 magnetization 65.3652631
augmentation part 182.8506920 magnetization 46.6478202
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -5.980249 electrons x Angstroem
Tr[quadrupol] -14406.701662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.046265 eV
added-field ion interaction -213.151493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14010E+02 rms(broyden)= 0.14009E+02
rms(prec ) = 0.18649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
1.1074 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1139.45445208
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400413.75579781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34313193
PAW double counting = 56179.92012715 -54506.20773079
entropy T*S EENTRO = 0.00310580
eigenvalues EBANDS = -2116.67333483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -742.13208333 eV
energy without entropy = -742.13518913 energy(sigma->0) = -742.13311860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.2402283E+03 (-0.1153119E+02)
number of electron 674.0000009 magnetization 62.6206679
augmentation part 196.4586263 magnetization 50.3417283
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.847611 electrons x Angstroem
Tr[quadrupol] -14408.367000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.237227 eV
added-field ion interaction 101.496205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91146E+01 rms(broyden)= 0.91143E+01
rms(prec ) = 0.10498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
1.4337 0.3469 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.91118762
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400095.63832555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57613979
PAW double counting = 58191.81254333 -56543.11778100
entropy T*S EENTRO = -0.01150834
eigenvalues EBANDS = -2485.22003134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.90381236 eV
energy without entropy = -501.89230402 energy(sigma->0) = -501.89997625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.1011522E+03 (-0.6849608E+01)
number of electron 674.0000009 magnetization 60.4045296
augmentation part 201.5455645 magnetization 47.5426709
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.294215 electrons x Angstroem
Tr[quadrupol] -14385.454373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002532 eV
added-field ion interaction 12.242226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50771E+01 rms(broyden)= 0.50770E+01
rms(prec ) = 0.63923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.7359 0.5708 0.4082 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89190290
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399459.92106366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65229992
PAW double counting = 60860.34007015 -59240.47742517
entropy T*S EENTRO = 0.01325102
eigenvalues EBANDS = -2906.03463899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.75164068 eV
energy without entropy = -400.76489170 energy(sigma->0) = -400.75605769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.5867426E+00 (-0.4407350E+01)
number of electron 674.0000009 magnetization 58.7800955
augmentation part 200.2704121 magnetization 44.4173733
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.896872 electrons x Angstroem
Tr[quadrupol] -14402.172590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105264 eV
added-field ion interaction -78.928497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49533E+01 rms(broyden)= 0.49527E+01
rms(prec ) = 0.69631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
1.8943 0.6992 0.3518 0.3518 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.61844864
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399925.79162245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.93235835
PAW double counting = 61344.42689892 -59717.84298944
entropy T*S EENTRO = -0.01753510
eigenvalues EBANDS = -2356.44790531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.33838325 eV
energy without entropy = -401.32084816 energy(sigma->0) = -401.33253822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.1142431E+02 (-0.2436169E+01)
number of electron 674.0000009 magnetization 56.8960793
augmentation part 199.5832210 magnetization 41.2902937
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.203229 electrons x Angstroem
Tr[quadrupol] -14416.380600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001208 eV
added-field ion interaction -8.456325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46788E+01 rms(broyden)= 0.46786E+01
rms(prec ) = 0.60855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.2097 0.7661 0.3957 0.3957 0.1335 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19467669
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400196.83012368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04570189
PAW double counting = 61801.76564401 -60176.06689810
entropy T*S EENTRO = 0.00553880
eigenvalues EBANDS = -2146.81257915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91407640 eV
energy without entropy = -389.91961520 energy(sigma->0) = -389.91592267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.1429794E+02 (-0.8312894E+00)
number of electron 674.0000009 magnetization 55.9859160
augmentation part 200.5782451 magnetization 40.5838724
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.575702 electrons x Angstroem
Tr[quadrupol] -14407.396939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009696 eV
added-field ion interaction 25.672559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28050E+01 rms(broyden)= 0.28041E+01
rms(prec ) = 0.35003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.0621 0.6735 0.6735 0.3452 0.3452 0.1316 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.31507262
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399990.48648246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14525531
PAW double counting = 62620.18803795 -61004.47379822
entropy T*S EENTRO = -0.00362528
eigenvalues EBANDS = -2361.08456241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61613936 eV
energy without entropy = -375.61251408 energy(sigma->0) = -375.61493093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.1788488E+00 (-0.2743548E+00)
number of electron 674.0000009 magnetization 55.3862823
augmentation part 200.8996390 magnetization 39.4904162
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.680647 electrons x Angstroem
Tr[quadrupol] -14403.682044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013553 eV
added-field ion interaction 22.229215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23819E+01 rms(broyden)= 0.23818E+01
rms(prec ) = 0.30629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
2.0667 0.5832 0.5832 0.3830 0.3830 0.3645 0.1323 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.86787142
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399909.30484579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51806972
PAW double counting = 62266.67442757 -60647.88213287
entropy T*S EENTRO = -0.00411629
eigenvalues EBANDS = -2441.09052744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43729054 eV
energy without entropy = -375.43317425 energy(sigma->0) = -375.43591844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) : 0.9046102E+00 (-0.1158136E+00)
number of electron 674.0000009 magnetization 54.1333075
augmentation part 200.9324599 magnetization 38.3702564
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.656531 electrons x Angstroem
Tr[quadrupol] -14401.229755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012610 eV
added-field ion interaction 17.523930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15905E+01 rms(broyden)= 0.15905E+01
rms(prec ) = 0.19165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.1117 0.6975 0.6975 0.6143 0.3673 0.3673 0.1320 0.2065 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.16352933
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399864.15887195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84252299
PAW double counting = 62244.49838069 -60625.43281605
entropy T*S EENTRO = -0.01518210
eigenvalues EBANDS = -2479.21420644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.53268039 eV
energy without entropy = -374.51749829 energy(sigma->0) = -374.52761969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.2753998E+01 (-0.1098167E+00)
number of electron 674.0000009 magnetization 52.1912249
augmentation part 201.0264044 magnetization 36.2738621
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.649501 electrons x Angstroem
Tr[quadrupol] -14397.231952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012341 eV
added-field ion interaction 15.398421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.12579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.0838 0.8582 0.8582 0.5565 0.5565 0.3537 0.3537 0.1321 0.2165 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.03828955
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399787.57301550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79276612
PAW double counting = 62334.38942986 -60716.36086613
entropy T*S EENTRO = -0.00821833
eigenvalues EBANDS = -2552.34902691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28667821 eV
energy without entropy = -377.27845988 energy(sigma->0) = -377.28393877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.5952713E+01 (-0.1268881E+00)
number of electron 674.0000009 magnetization 49.8659472
augmentation part 200.9705554 magnetization 34.8034068
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.703031 electrons x Angstroem
Tr[quadrupol] -14395.545529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014459 eV
added-field ion interaction 16.667515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15218E+01 rms(broyden)= 0.15218E+01
rms(prec ) = 0.18653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.8259 1.0383 1.0383 0.7249 0.7249 0.3456 0.3456 0.3278 0.1321 0.2193
0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.30526486
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399766.75866505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67715284
PAW double counting = 62291.10301940 -60672.11033832
entropy T*S EENTRO = -0.01925126
eigenvalues EBANDS = -2578.22053647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23939087 eV
energy without entropy = -383.22013960 energy(sigma->0) = -383.23297378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.3465004E+01 (-0.1382627E+00)
number of electron 674.0000009 magnetization 47.6747096
augmentation part 200.6227842 magnetization 32.2454410
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.661010 electrons x Angstroem
Tr[quadrupol] -14396.761818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012783 eV
added-field ion interaction 15.671283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11435E+01 rms(broyden)= 0.11435E+01
rms(prec ) = 0.14198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
1.7207 1.7207 0.9406 0.7059 0.7059 0.5941 0.3466 0.3466 0.1321 0.2410
0.2101 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31071053
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399812.24254656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67456655
PAW double counting = 62127.61591299 -60505.61943524
entropy T*S EENTRO = -0.01074810
eigenvalues EBANDS = -2536.21681779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.70439448 eV
energy without entropy = -386.69364638 energy(sigma->0) = -386.70081178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.3805332E+01 (-0.1048159E+00)
number of electron 674.0000009 magnetization 44.6409169
augmentation part 200.4005522 magnetization 29.9424886
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.658788 electrons x Angstroem
Tr[quadrupol] -14397.672270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012697 eV
added-field ion interaction 15.618595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86278E+00 rms(broyden)= 0.86276E+00
rms(prec ) = 0.10322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
1.9605 1.9605 0.9674 0.6896 0.6896 0.7111 0.3528 0.3528 0.3240 0.1321
0.2285 0.2120 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.25810747
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399841.46049794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.93104595
PAW double counting = 62109.65174823 -60486.76068276
entropy T*S EENTRO = -0.01106563
eigenvalues EBANDS = -2508.90234523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.50972677 eV
energy without entropy = -390.49866114 energy(sigma->0) = -390.50603823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.4218196E+01 (-0.9640143E-01)
number of electron 674.0000009 magnetization 41.7871536
augmentation part 200.3876028 magnetization 27.9147282
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.707595 electrons x Angstroem
Tr[quadrupol] -14397.691470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014648 eV
added-field ion interaction 16.775718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71216E+00 rms(broyden)= 0.71215E+00
rms(prec ) = 0.83956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.1041 2.1041 0.7293 0.7293 0.8773 0.8773 0.5677 0.3531 0.3531 0.3203
0.1321 0.2311 0.2109 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.41327943
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399841.20995947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.89903020
PAW double counting = 62157.97681358 -60535.63038541
entropy T*S EENTRO = -0.01227274
eigenvalues EBANDS = -2510.94839180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.72792307 eV
energy without entropy = -394.71565033 energy(sigma->0) = -394.72383216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.2972469E+01 (-0.8029129E-01)
number of electron 674.0000009 magnetization 37.5731356
augmentation part 200.4396489 magnetization 24.7270713
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.748100 electrons x Angstroem
Tr[quadrupol] -14398.203105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016373 eV
added-field ion interaction 33.360382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69001E+00 rms(broyden)= 0.69000E+00
rms(prec ) = 0.80271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.3586 2.1672 1.0523 1.0523 0.7486 0.7486 0.5652 0.3505 0.3505 0.4201
0.1321 0.2979 0.2262 0.2108 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.99621868
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399833.24900957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.83534120
PAW double counting = 62162.77179734 -60540.90431145
entropy T*S EENTRO = -0.01715553
eigenvalues EBANDS = -2535.91723538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.70039158 eV
energy without entropy = -397.68323605 energy(sigma->0) = -397.69467307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12011
total energy-change (2. order) :-0.3642268E+01 (-0.1518132E+00)
number of electron 674.0000009 magnetization 34.7897275
augmentation part 200.4575745 magnetization 23.5196751
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.713541 electrons x Angstroem
Tr[quadrupol] -14398.870200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014895 eV
added-field ion interaction 36.077143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67877E+00 rms(broyden)= 0.67876E+00
rms(prec ) = 0.79107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.7952 2.1496 1.2067 1.2067 0.7203 0.7203 0.5950 0.5950 0.3506 0.3506
0.3392 0.1321 0.2590 0.2299 0.2104 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.71445805
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399834.70373927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.37902745
PAW double counting = 62124.17860413 -60502.47309232
entropy T*S EENTRO = -0.01636627
eigenvalues EBANDS = -2538.20551494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34266004 eV
energy without entropy = -401.32629377 energy(sigma->0) = -401.33720462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.2370110E+01 (-0.7000766E-01)
number of electron 674.0000009 magnetization 29.7594997
augmentation part 200.3422253 magnetization 19.5413823
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.644085 electrons x Angstroem
Tr[quadrupol] -14399.383973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012136 eV
added-field ion interaction 28.721953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66497E+00 rms(broyden)= 0.66497E+00
rms(prec ) = 0.78511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
4.0088 2.2466 1.4036 1.4036 0.7112 0.7112 0.6896 0.6896 0.3514 0.3514
0.3884 0.1321 0.2869 0.2321 0.1828 0.2096 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.36202641
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399848.76201289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69045648
PAW double counting = 62072.87171798 -60450.86440092
entropy T*S EENTRO = -0.01507259
eigenvalues EBANDS = -2517.77944734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.71276972 eV
energy without entropy = -403.69769713 energy(sigma->0) = -403.70774553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) :-0.3774404E+01 (-0.1659227E+00)
number of electron 674.0000009 magnetization 26.5588889
augmentation part 200.1380762 magnetization 18.4111315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.446940 electrons x Angstroem
Tr[quadrupol] -14401.082605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005844 eV
added-field ion interaction 17.263585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72652E+00 rms(broyden)= 0.72651E+00
rms(prec ) = 0.89334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
4.6704 2.3346 1.4472 1.4472 0.7126 0.7126 0.6972 0.6972 0.3514 0.3514
0.4259 0.1321 0.2885 0.2885 0.2210 0.2128 0.1830 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.90995071
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399884.53444047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95140991
PAW double counting = 61953.01030611 -60330.25368221
entropy T*S EENTRO = -0.02481804
eigenvalues EBANDS = -2472.32986266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.48717350 eV
energy without entropy = -407.46235546 energy(sigma->0) = -407.47890082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.1740929E+01 (-0.5912491E-01)
number of electron 674.0000009 magnetization 25.1480231
augmentation part 200.0261902 magnetization 18.5729241
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.285949 electrons x Angstroem
Tr[quadrupol] -14402.717187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002392 eV
added-field ion interaction 10.191978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74038E+00 rms(broyden)= 0.74038E+00
rms(prec ) = 0.91752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
4.6665 2.3329 1.4467 1.4467 0.7126 0.7126 0.6972 0.6972 0.3514 0.3514
0.4259 0.1321 0.2886 0.2886 0.2213 0.2127 0.1830 0.1935 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84179544
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399912.70160562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62519464
PAW double counting = 61874.18795392 -60251.04770277
entropy T*S EENTRO = -0.02211141
eigenvalues EBANDS = -2437.89559030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22810296 eV
energy without entropy = -409.20599155 energy(sigma->0) = -409.22073249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.5045637E+00 (-0.1204908E-01)
number of electron 674.0000009 magnetization 23.9046791
augmentation part 199.9986897 magnetization 17.9614135
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.207472 electrons x Angstroem
Tr[quadrupol] -14403.582438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction 7.394829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70988E+00 rms(broyden)= 0.70988E+00
rms(prec ) = 0.87830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
4.7220 2.3466 1.4522 1.4522 0.7093 0.7093 0.6968 0.6968 0.3414 0.3414
0.3513 0.3513 0.4110 0.1321 0.2802 0.2802 0.2245 0.2113 0.1830 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04577908
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399925.77541284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20925494
PAW double counting = 61838.94806918 -60215.69085070
entropy T*S EENTRO = -0.01991387
eigenvalues EBANDS = -2422.23355554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73266662 eV
energy without entropy = -409.71275275 energy(sigma->0) = -409.72602867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.4623984E+00 (-0.7121223E-02)
number of electron 674.0000009 magnetization 22.9851334
augmentation part 199.9782430 magnetization 17.6353695
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.184418 electrons x Angstroem
Tr[quadrupol] -14404.825060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000995 eV
added-field ion interaction 14.276400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66890E+00 rms(broyden)= 0.66890E+00
rms(prec ) = 0.80841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
4.7549 2.3488 1.4550 1.4550 0.7090 0.7090 0.6995 0.6995 0.5518 0.5518
0.3513 0.3513 0.4146 0.2888 0.2888 0.1321 0.2216 0.2135 0.1830 0.2020
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.92761466
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399936.64286372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76139331
PAW double counting = 61813.84026845 -60190.54196855
entropy T*S EENTRO = -0.01928947
eigenvalues EBANDS = -2418.30418281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19506499 eV
energy without entropy = -410.17577552 energy(sigma->0) = -410.18863517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.5154285E+00 (-0.2991288E-02)
number of electron 674.0000009 magnetization 22.3949556
augmentation part 199.9688187 magnetization 17.4820739
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.115072 electrons x Angstroem
Tr[quadrupol] -14405.007292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction 5.818117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69425E+00 rms(broyden)= 0.69425E+00
rms(prec ) = 0.84821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
4.7730 2.3506 1.4566 1.4566 0.6815 0.6815 0.7109 0.7109 0.6999 0.6999
0.3513 0.3513 0.4207 0.2928 0.2928 0.1321 0.2192 0.2152 0.1830 0.2014
0.1563 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.46993941
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399942.74664522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31290344
PAW double counting = 61798.50369837 -60175.19975913
entropy T*S EENTRO = -0.01647362
eigenvalues EBANDS = -2403.81811991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71049352 eV
energy without entropy = -410.69401991 energy(sigma->0) = -410.70500232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.2528268E-01 (-0.1067512E-02)
number of electron 674.0000009 magnetization 22.0381184
augmentation part 199.9651105 magnetization 17.3914028
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.082535 electrons x Angstroem
Tr[quadrupol] -14405.071409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 2.941766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70319E+00 rms(broyden)= 0.70319E+00
rms(prec ) = 0.86349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8013
4.8201 2.3492 1.4576 1.4576 1.0397 1.0397 0.7152 0.7152 0.6975 0.6975
0.4221 0.3513 0.3513 0.3243 0.3243 0.1321 0.2799 0.2799 0.2254 0.2111
0.1830 0.1888 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59377684
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399945.78921325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31076576
PAW double counting = 61790.05920751 -60166.75322346
entropy T*S EENTRO = -0.01487519
eigenvalues EBANDS = -2397.92617756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73577621 eV
energy without entropy = -410.72090102 energy(sigma->0) = -410.73081781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.9133982E-02 (-0.3875976E-03)
number of electron 674.0000009 magnetization 23.7929097
augmentation part 199.9620354 magnetization 19.3176558
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.069028 electrons x Angstroem
Tr[quadrupol] -14405.294958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.048421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70046E+00 rms(broyden)= 0.70046E+00
rms(prec ) = 0.85850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
4.8515 2.3549 1.8050 1.4665 1.4665 0.9566 0.9566 0.7187 0.7187 0.7003
0.7003 0.4709 0.3512 0.3512 0.3437 0.3437 0.1321 0.2881 0.2533 0.2271
0.2108 0.1830 0.1846 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70049137
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399947.60151592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31444130
PAW double counting = 61786.70857195 -60163.40998771
entropy T*S EENTRO = -0.01418054
eigenvalues EBANDS = -2395.20842581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72664223 eV
energy without entropy = -410.71246168 energy(sigma->0) = -410.72191538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) : 0.2947215E+00 (-0.3062989E-02)
number of electron 674.0000009 magnetization 28.2778020
augmentation part 199.9721740 magnetization 22.9028480
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.138602 electrons x Angstroem
Tr[quadrupol] -14404.896137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction 10.316093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70757E+00 rms(broyden)= 0.70757E+00
rms(prec ) = 0.87356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
6.2679 5.2424 2.3850 1.5059 1.5059 1.2002 1.2002 0.7253 0.7253 0.7031
0.7031 0.5821 0.3512 0.3512 0.3885 0.3885 0.1321 0.2899 0.2899 0.2423
0.2284 0.2107 0.1832 0.1836 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.96774087
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399940.40271549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68751080
PAW double counting = 61800.18144472 -60176.87123082
entropy T*S EENTRO = -0.01712905
eigenvalues EBANDS = -2410.76150493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43192076 eV
energy without entropy = -410.41479172 energy(sigma->0) = -410.42621108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16124
total energy-change (2. order) : 0.6035678E+00 (-0.1848905E-01)
number of electron 674.0000009 magnetization 32.7994702
augmentation part 199.9938032 magnetization 25.0396190
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.228697 electrons x Angstroem
Tr[quadrupol] -14403.776821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction 21.798263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71918E+00 rms(broyden)= 0.71917E+00
rms(prec ) = 0.90757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
10.6827 5.6660 2.4054 1.5314 1.5314 1.2434 1.2434 0.7259 0.7259 0.7143
0.7143 0.6059 0.5029 0.3512 0.3512 0.3901 0.1321 0.3120 0.2998 0.2107
0.2392 0.2392 0.2265 0.1832 0.1836 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.44894270
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399928.01534158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67273549
PAW double counting = 61827.39178895 -60204.07932256
entropy T*S EENTRO = -0.01877341
eigenvalues EBANDS = -2435.01234568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82835295 eV
energy without entropy = -409.80957954 energy(sigma->0) = -409.82209515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16296
total energy-change (2. order) : 0.3171660E+00 (-0.1522022E-01)
number of electron 674.0000009 magnetization 31.3437654
augmentation part 199.9698690 magnetization 21.7776536
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.193124 electrons x Angstroem
Tr[quadrupol] -14402.385673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction 11.493089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80275E+00 rms(broyden)= 0.80274E+00
rms(prec ) = 0.10085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
9.7652 5.7881 2.3911 1.5327 1.5327 1.2264 1.2264 0.7259 0.7259 0.7106
0.7106 0.6324 0.4922 0.3512 0.3512 0.3863 0.1276 0.1321 0.3135 0.2978
0.2107 0.2266 0.2373 0.2405 0.1832 0.1836 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14420761
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399925.18191722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54844207
PAW double counting = 61849.90240175 -60226.52966262
entropy T*S EENTRO = -0.01222757
eigenvalues EBANDS = -2428.16639410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51118694 eV
energy without entropy = -409.49895937 energy(sigma->0) = -409.50711108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.4823752E+00 (-0.1097839E-02)
number of electron 674.0000009 magnetization 18.4620890
augmentation part 199.9765598 magnetization 9.3694300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.137444 electrons x Angstroem
Tr[quadrupol] -14402.516036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000553 eV
added-field ion interaction 4.898870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82434E+00 rms(broyden)= 0.82434E+00
rms(prec ) = 0.10497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
7.3447 3.3078 3.3078 2.2564 1.5816 1.5816 1.1149 1.1149 0.7263 0.7263
0.7328 0.7034 0.7034 0.5504 0.3512 0.3512 0.3829 0.3392 0.1321 0.2981
0.2607 0.2458 0.2277 0.2107 0.1832 0.1836 0.1930 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55052692
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399928.28855416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02956536
PAW double counting = 61838.14929079 -60214.78715197
entropy T*S EENTRO = -0.01561033
eigenvalues EBANDS = -2418.41559190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99356216 eV
energy without entropy = -409.97795183 energy(sigma->0) = -409.98835872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17729
total energy-change (2. order) :-0.1967603E+01 (-0.7797085E-01)
number of electron 674.0000009 magnetization 2.2358711
augmentation part 199.9274491 magnetization -1.2026445
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.091014 electrons x Angstroem
Tr[quadrupol] -14407.442287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -2.700883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69703E+00 rms(broyden)= 0.69699E+00
rms(prec ) = 0.79812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
9.5182 4.6593 4.6593 2.2534 1.6003 1.6003 1.1055 1.1055 0.7265 0.7265
0.6862 0.6862 0.6607 0.6607 0.3512 0.3512 0.4210 0.3603 0.1321 0.3113
0.2886 0.2510 0.2408 0.2279 0.2107 0.1653 0.1832 0.1836 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95108465
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399985.81015290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42187866
PAW double counting = 61734.13198814 -60110.97069471
entropy T*S EENTRO = -0.00562419
eigenvalues EBANDS = -2352.46360830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96116551 eV
energy without entropy = -411.95554132 energy(sigma->0) = -411.95929078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17785
total energy-change (2. order) :-0.1930501E+01 (-0.7592526E-01)
number of electron 674.0000009 magnetization 0.2220693
augmentation part 199.8900279 magnetization 0.0118731
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.311245 electrons x Angstroem
Tr[quadrupol] -14412.847735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002834 eV
added-field ion interaction -8.307648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53499E+00 rms(broyden)= 0.53496E+00
rms(prec ) = 0.54441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
11.2998 4.2609 4.2609 2.2179 1.5944 1.5944 1.0058 1.0058 0.7262 0.7262
0.7834 0.6498 0.6498 0.5610 0.5610 0.3512 0.3512 0.3571 0.3571 0.1321
0.2998 0.2998 0.2468 0.2446 0.2275 0.2107 0.1653 0.1831 0.1837 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34172795
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400050.97279237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43562622
PAW double counting = 61610.60393165 -59987.23960030
entropy T*S EENTRO = 0.00831361
eigenvalues EBANDS = -2281.85283677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89166687 eV
energy without entropy = -413.89998048 energy(sigma->0) = -413.89443807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15081
total energy-change (2. order) :-0.1080668E+01 (-0.6838154E-02)
number of electron 674.0000009 magnetization 2.0478808
augmentation part 199.9145442 magnetization 2.3239310
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.384336 electrons x Angstroem
Tr[quadrupol] -14413.670239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004321 eV
added-field ion interaction -9.111869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49738E+00 rms(broyden)= 0.49737E+00
rms(prec ) = 0.50427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
11.7385 3.9540 3.9540 2.1675 1.6019 1.6019 0.8300 0.8300 0.7290 0.7290
0.7584 0.7584 0.7901 0.6898 0.6898 0.3512 0.3512 0.4154 0.4154 0.3609
0.1321 0.3093 0.2881 0.2494 0.2404 0.2277 0.2107 0.1653 0.1831 0.1836
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.53601887
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400056.52437055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31650833
PAW double counting = 61602.36344623 -59979.07613157
entropy T*S EENTRO = 0.00950455
eigenvalues EBANDS = -2275.38127411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97233511 eV
energy without entropy = -414.98183966 energy(sigma->0) = -414.97550329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14463
total energy-change (2. order) :-0.2134239E+00 (-0.4324592E-02)
number of electron 674.0000009 magnetization 5.3224250
augmentation part 199.9302469 magnetization 5.4047553
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.398417 electrons x Angstroem
Tr[quadrupol] -14413.386948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004644 eV
added-field ion interaction -9.445703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39846E+00 rms(broyden)= 0.39846E+00
rms(prec ) = 0.41478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
12.9839 3.8865 3.8865 2.0317 1.6657 1.6657 1.2408 1.2408 0.9599 0.9599
0.7268 0.7268 0.6850 0.6850 0.6176 0.6176 0.3512 0.3512 0.4051 0.3716
0.1321 0.3115 0.2936 0.2501 0.2423 0.2277 0.2107 0.1653 0.1833 0.1833
0.1897 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20186322
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400049.23759709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04983084
PAW double counting = 61632.36729805 -60009.29898774
entropy T*S EENTRO = 0.00657175
eigenvalues EBANDS = -2282.05870116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18575899 eV
energy without entropy = -415.19233074 energy(sigma->0) = -415.18794957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16301
total energy-change (2. order) :-0.8388658E+00 (-0.1723344E-01)
number of electron 674.0000009 magnetization 3.3820291
augmentation part 199.9567016 magnetization 2.8218322
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.435407 electrons x Angstroem
Tr[quadrupol] -14413.213702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005546 eV
added-field ion interaction -10.322672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26316E+00 rms(broyden)= 0.26315E+00
rms(prec ) = 0.28607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
15.1281 3.9042 3.9042 1.8686 1.7757 1.7757 1.2108 1.2108 1.0639 1.0639
0.7263 0.7263 0.6949 0.6949 0.5667 0.5619 0.5619 0.3512 0.3512 0.3832
0.3832 0.1321 0.3051 0.2942 0.2480 0.2424 0.2277 0.2107 0.1832 0.1836
0.1882 0.1653 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32399177
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400036.77375137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08120233
PAW double counting = 61706.67399799 -60084.24301590
entropy T*S EENTRO = 0.00496354
eigenvalues EBANDS = -2292.87597630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02462481 eV
energy without entropy = -416.02958834 energy(sigma->0) = -416.02627932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14945
total energy-change (2. order) :-0.2375888E+00 (-0.5808493E-02)
number of electron 674.0000009 magnetization 1.5957878
augmentation part 199.9882528 magnetization 1.3721852
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.478982 electrons x Angstroem
Tr[quadrupol] -14413.981684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006712 eV
added-field ion interaction -11.355750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23940E+00 rms(broyden)= 0.23940E+00
rms(prec ) = 0.28859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
18.0581 3.7421 3.7421 2.0740 2.0740 1.5935 1.2198 1.2198 1.1119 1.1119
0.7267 0.7267 0.7437 0.7437 0.6573 0.6357 0.6357 0.3512 0.3512 0.4020
0.3737 0.1321 0.3067 0.3067 0.2913 0.2481 0.2424 0.2277 0.2107 0.1832
0.1836 0.1883 0.1653 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28974739
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400037.33309586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75036243
PAW double counting = 61711.98907071 -60089.85316498
entropy T*S EENTRO = 0.00470759
eigenvalues EBANDS = -2290.89380402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26221362 eV
energy without entropy = -416.26692121 energy(sigma->0) = -416.26378281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14105
total energy-change (2. order) :-0.2099159E+00 (-0.3874845E-02)
number of electron 674.0000009 magnetization 1.2828695
augmentation part 200.0294572 magnetization 1.3818747
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.516258 electrons x Angstroem
Tr[quadrupol] -14414.384124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007797 eV
added-field ion interaction -12.239494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24103E+00 rms(broyden)= 0.24103E+00
rms(prec ) = 0.29840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
19.3091 3.7402 3.7402 2.2150 2.2150 1.5513 1.2927 1.2927 1.1143 1.1143
0.7269 0.7269 0.7539 0.7539 0.6726 0.6419 0.6419 0.3512 0.3512 0.4221
0.3806 0.3751 0.1321 0.3127 0.2930 0.2107 0.2277 0.2481 0.2481 0.2397
0.1832 0.1836 0.1883 0.1652 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40491875
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400030.54956470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41356090
PAW double counting = 61708.86036641 -60086.96391913
entropy T*S EENTRO = 0.00449057
eigenvalues EBANDS = -2296.42594540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47212947 eV
energy without entropy = -416.47662004 energy(sigma->0) = -416.47362633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12746
total energy-change (2. order) :-0.1591513E+00 (-0.1823594E-02)
number of electron 674.0000009 magnetization 1.7561294
augmentation part 200.0498139 magnetization 1.8735194
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.526238 electrons x Angstroem
Tr[quadrupol] -14413.577274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008102 eV
added-field ion interaction -29.747177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20763E+00 rms(broyden)= 0.20763E+00
rms(prec ) = 0.25856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
19.8729 3.7759 3.7759 2.3417 2.3417 1.4963 1.3540 1.3540 1.1287 1.1287
0.7269 0.7269 0.8039 0.8039 0.6460 0.6460 0.6260 0.5709 0.3512 0.3512
0.4053 0.3714 0.1321 0.3187 0.2971 0.2930 0.2466 0.2429 0.2277 0.2107
0.1832 0.1836 0.1876 0.1876 0.1652 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.89693091
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400019.97210005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15997303
PAW double counting = 61710.86248275 -60089.06524176
entropy T*S EENTRO = 0.00461994
eigenvalues EBANDS = -2289.30190874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63128079 eV
energy without entropy = -416.63590072 energy(sigma->0) = -416.63282077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12272
total energy-change (2. order) :-0.2241515E+00 (-0.1418552E-02)
number of electron 674.0000009 magnetization 2.0606014
augmentation part 200.0709302 magnetization 2.0390923
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.509632 electrons x Angstroem
Tr[quadrupol] -14413.329221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007598 eV
added-field ion interaction -19.685130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16369E+00 rms(broyden)= 0.16369E+00
rms(prec ) = 0.20179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
20.1398 3.7626 3.7626 2.4189 2.4189 1.4733 1.4221 1.4221 1.1436 1.1436
0.8743 0.8743 0.7267 0.7267 0.6691 0.6691 0.6109 0.6109 0.3512 0.3512
0.4230 0.3757 0.3757 0.1321 0.3093 0.2931 0.2713 0.2468 0.2424 0.2277
0.2107 0.1832 0.1836 0.1883 0.1730 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.95948105
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -400001.99274472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84150431
PAW double counting = 61724.20155488 -60102.51386425
entropy T*S EENTRO = 0.00305757
eigenvalues EBANDS = -2317.13838428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85543229 eV
energy without entropy = -416.85848987 energy(sigma->0) = -416.85645149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.1432076E+00 (-0.9789165E-03)
number of electron 674.0000009 magnetization 1.6625511
augmentation part 200.0862557 magnetization 1.5319636
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.455814 electrons x Angstroem
Tr[quadrupol] -14412.596886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006078 eV
added-field ion interaction -13.526419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13795E+00 rms(broyden)= 0.13795E+00
rms(prec ) = 0.16862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
20.6866 3.6666 3.6666 2.5047 2.5047 1.4586 1.4586 1.4548 1.1494 1.1494
0.9569 0.9569 0.7265 0.7265 0.6931 0.6931 0.5929 0.5929 0.3512 0.3512
0.4465 0.4465 0.3717 0.3378 0.1321 0.3017 0.2967 0.2638 0.2450 0.2441
0.2277 0.2107 0.1832 0.1836 0.1883 0.1718 0.1652 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.11971242
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399980.61424282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62491825
PAW double counting = 61736.05210206 -60114.40417626
entropy T*S EENTRO = 0.00246992
eigenvalues EBANDS = -2344.56338661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99863990 eV
energy without entropy = -417.00110982 energy(sigma->0) = -416.99946320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.1100883E+00 (-0.6097006E-03)
number of electron 674.0000009 magnetization 0.8553213
augmentation part 200.1043028 magnetization 0.7718533
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.408539 electrons x Angstroem
Tr[quadrupol] -14411.447671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004883 eV
added-field ion interaction -21.874924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11428E+00 rms(broyden)= 0.11428E+00
rms(prec ) = 0.13905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
21.5071 3.5302 3.5302 2.6038 2.6038 1.4894 1.4770 1.4770 1.1375 1.1375
1.1517 1.1517 0.7267 0.7267 0.7191 0.7191 0.6107 0.6107 0.5462 0.5462
0.3512 0.3512 0.3905 0.3742 0.1321 0.3172 0.2989 0.2936 0.2513 0.2447
0.2420 0.2277 0.2107 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.77240323
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399960.53132441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44376299
PAW double counting = 61739.58483194 -60117.94313795
entropy T*S EENTRO = 0.00209631
eigenvalues EBANDS = -2356.22132343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10872818 eV
energy without entropy = -417.11082449 energy(sigma->0) = -417.10942695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.1137893E+00 (-0.1141004E-02)
number of electron 674.0000009 magnetization 0.5998263
augmentation part 200.1383461 magnetization 0.6417815
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.333226 electrons x Angstroem
Tr[quadrupol] -14410.535570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003248 eV
added-field ion interaction -12.871251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90054E-01 rms(broyden)= 0.90052E-01
rms(prec ) = 0.10602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
21.8805 3.4579 3.4579 2.8055 2.8055 1.8207 1.4349 1.4349 1.2958 1.2958
1.1310 1.1310 0.7267 0.7267 0.7364 0.7364 0.6591 0.6591 0.5656 0.5656
0.3512 0.3512 0.4377 0.3755 0.3597 0.1321 0.3076 0.2925 0.2889 0.2107
0.2277 0.2484 0.2436 0.2394 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77771010
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399928.29788245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21207594
PAW double counting = 61741.86278031 -60120.23672189
entropy T*S EENTRO = 0.00181726
eigenvalues EBANDS = -2397.32625991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22251750 eV
energy without entropy = -417.22433476 energy(sigma->0) = -417.22312325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.9333443E-01 (-0.7484362E-03)
number of electron 674.0000009 magnetization 0.6127661
augmentation part 200.1656261 magnetization 0.6757575
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.250005 electrons x Angstroem
Tr[quadrupol] -14409.295506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -8.164903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70740E-01 rms(broyden)= 0.70737E-01
rms(prec ) = 0.79969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
21.8083 3.4392 3.4392 3.0253 3.0253 2.0803 1.4802 1.4802 1.1368 1.1368
1.2732 1.2732 0.7267 0.7267 0.7825 0.7825 0.6670 0.6670 0.5925 0.5925
0.5380 0.3512 0.3512 0.3865 0.3673 0.1321 0.3421 0.3071 0.2919 0.2831
0.2107 0.2277 0.2478 0.2427 0.2394 0.1832 0.1836 0.1883 0.1712 0.1652
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48547803
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399896.98399335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01946698
PAW double counting = 61750.07855821 -60128.49313803
entropy T*S EENTRO = 0.00145705
eigenvalues EBANDS = -2433.20764395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31585192 eV
energy without entropy = -417.31730897 energy(sigma->0) = -417.31633761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.6734291E-01 (-0.5438939E-03)
number of electron 674.0000009 magnetization 0.5267895
augmentation part 200.1759140 magnetization 0.5580351
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.176542 electrons x Angstroem
Tr[quadrupol] -14407.950370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction -7.345886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51647E-01 rms(broyden)= 0.51645E-01
rms(prec ) = 0.54389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
21.8284 3.4367 3.4367 3.3819 3.3819 2.2543 1.8771 1.4846 1.1471 1.1471
1.2347 1.2347 0.7267 0.7267 0.8452 0.8452 0.6766 0.6766 0.6678 0.6678
0.5777 0.3512 0.3512 0.4237 0.3812 0.3616 0.1321 0.3176 0.3014 0.2948
0.2735 0.2107 0.2277 0.2480 0.2425 0.2388 0.1832 0.1836 0.1883 0.1712
0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30541154
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399869.11285664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88600480
PAW double counting = 61758.82809724 -60137.25578423
entropy T*S EENTRO = 0.00131805
eigenvalues EBANDS = -2461.81934873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38319483 eV
energy without entropy = -417.38451288 energy(sigma->0) = -417.38363418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12365
total energy-change (2. order) :-0.2933752E-01 (-0.1071096E-02)
number of electron 674.0000009 magnetization 0.3770330
augmentation part 200.1971892 magnetization 0.3903049
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.061679 electrons x Angstroem
Tr[quadrupol] -14405.956010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.198400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38248E-01 rms(broyden)= 0.38243E-01
rms(prec ) = 0.41221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
21.9767 5.1855 3.4456 3.4456 2.8005 2.8005 1.9575 1.4445 1.2866 1.2866
1.1488 1.1488 1.0026 0.7267 0.7267 0.7432 0.7432 0.6843 0.6843 0.6152
0.5767 0.5767 0.3512 0.3512 0.4052 0.3698 0.3605 0.1321 0.3104 0.2979
0.2935 0.2689 0.2107 0.2277 0.2479 0.2422 0.2387 0.1832 0.1836 0.1883
0.1712 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45369872
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399824.50052282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75443649
PAW double counting = 61772.25379981 -60150.74116930
entropy T*S EENTRO = 0.00073409
eigenvalues EBANDS = -2511.41747248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41253235 eV
energy without entropy = -417.41326644 energy(sigma->0) = -417.41277705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.4139461E-01 (-0.8206445E-03)
number of electron 674.0000009 magnetization 0.2414389
augmentation part 200.2139553 magnetization 0.2509194
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.020072 electrons x Angstroem
Tr[quadrupol] -14404.431625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.655516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41315E-01 rms(broyden)= 0.41312E-01
rms(prec ) = 0.45458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
21.9920 6.3860 3.4488 3.4488 2.8789 2.8789 1.9561 1.5590 1.3256 1.3256
1.1482 1.1482 0.7267 0.7267 0.8963 0.8293 0.8293 0.6683 0.6683 0.6573
0.6404 0.6404 0.3512 0.3512 0.4459 0.3776 0.3548 0.3548 0.1321 0.3076
0.2925 0.2925 0.2641 0.2107 0.2277 0.2478 0.2422 0.2386 0.1832 0.1836
0.1883 0.1712 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30771414
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399791.11839360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63828556
PAW double counting = 61780.99391511 -60159.55697209
entropy T*S EENTRO = 0.00056932
eigenvalues EBANDS = -2547.50300854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45392696 eV
energy without entropy = -417.45449628 energy(sigma->0) = -417.45411673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.9074127E-01 (-0.4073084E-03)
number of electron 674.0000009 magnetization -0.0732783
augmentation part 200.2189641 magnetization -0.0541851
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.046959 electrons x Angstroem
Tr[quadrupol] -14403.863211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 3.495115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34400E-01 rms(broyden)= 0.34398E-01
rms(prec ) = 0.36654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
22.2271 4.7312 3.4050 3.4050 2.8499 2.5402 1.5566 1.5566 1.0902 1.0902
1.0670 0.8715 0.8715 0.6600 0.6600 0.6578 0.6578 0.4745 0.4745 0.5065
0.4118 0.3702 0.3433 0.3433 0.3140 0.3140 0.2885 0.2885 0.1572 0.1572
0.2633 0.2223 0.2480 0.2432 0.2388 0.1643 0.1718 0.1888 0.1844 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14726063
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399778.60723739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52692267
PAW double counting = 61783.03651361 -60161.63710212
entropy T*S EENTRO = 0.00044443
eigenvalues EBANDS = -2562.79543319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54466822 eV
energy without entropy = -417.54511266 energy(sigma->0) = -417.54481637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12049
total energy-change (2. order) :-0.9814319E-01 (-0.7016415E-03)
number of electron 674.0000009 magnetization 0.0786924
augmentation part 200.2012684 magnetization 0.1691674
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.015842 electrons x Angstroem
Tr[quadrupol] -14404.522109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.895525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35002E-01 rms(broyden)= 0.35000E-01
rms(prec ) = 0.43814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
21.8085 5.8441 3.4120 3.4120 2.9099 2.4508 1.6760 1.6760 1.0935 1.0935
1.0198 0.9438 0.9438 0.6595 0.6595 0.7213 0.6239 0.6239 0.5159 0.4349
0.4349 0.3786 0.3563 0.3563 0.3302 0.3135 0.2955 0.2878 0.1644 0.1706
0.1706 0.1737 0.2005 0.1840 0.1873 0.2640 0.2191 0.2511 0.2402 0.2402
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75667750
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399796.54434397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48020589
PAW double counting = 61771.92964754 -60150.48198842
entropy T*S EENTRO = 0.00104068
eigenvalues EBANDS = -2540.56801378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64281141 eV
energy without entropy = -417.64385209 energy(sigma->0) = -417.64315831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.4223370E-01 (-0.2459283E-03)
number of electron 674.0000009 magnetization 0.0399582
augmentation part 200.1956835 magnetization 0.0833675
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.010841 electrons x Angstroem
Tr[quadrupol] -14404.155571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.515781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21164E-01 rms(broyden)= 0.21163E-01
rms(prec ) = 0.25614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
21.7201 6.9577 3.3968 3.3968 2.8999 2.1184 1.9753 1.7230 1.0929 1.0929
1.1565 1.1565 0.8192 0.8192 0.6452 0.6452 0.6362 0.6362 0.5380 0.4347
0.4347 0.4098 0.3661 0.3525 0.3473 0.3221 0.2675 0.2675 0.2954 0.2916
0.1645 0.1700 0.1700 0.1802 0.1838 0.1881 0.2122 0.2182 0.2669 0.2493
0.2391 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13642500
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399790.06644828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44082216
PAW double counting = 61775.73939745 -60154.27914302
entropy T*S EENTRO = 0.00087279
eigenvalues EBANDS = -2547.44093434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68504512 eV
energy without entropy = -417.68591790 energy(sigma->0) = -417.68533605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.3188222E-01 (-0.1091054E-03)
number of electron 674.0000009 magnetization -0.2306134
augmentation part 200.1933951 magnetization -0.1894101
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010691 electrons x Angstroem
Tr[quadrupol] -14403.924566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.444871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14899E-01 rms(broyden)= 0.14899E-01
rms(prec ) = 0.16491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
21.8974 8.0249 3.3902 3.3902 2.8833 2.1825 2.1825 1.5380 1.3164 1.3164
1.1026 1.1026 0.7824 0.7824 0.6550 0.6550 0.6739 0.6739 0.4556 0.4556
0.5530 0.5380 0.3960 0.3683 0.3503 0.3319 0.3319 0.3075 0.2935 0.2848
0.1645 0.1705 0.1705 0.1745 0.1929 0.1845 0.1876 0.2206 0.2668 0.2480
0.2480 0.2389 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20733551
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399785.81406912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41005771
PAW double counting = 61778.44006131 -60156.97286143
entropy T*S EENTRO = 0.00076210
eigenvalues EBANDS = -2551.77217656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71692734 eV
energy without entropy = -417.71768943 energy(sigma->0) = -417.71718137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.3516840E-01 (-0.7676200E-04)
number of electron 674.0000009 magnetization -0.3346848
augmentation part 200.1948371 magnetization -0.2463219
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.014374 electrons x Angstroem
Tr[quadrupol] -14403.807380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.555218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19358E-01 rms(broyden)= 0.19358E-01
rms(prec ) = 0.19858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
21.9671 8.7372 3.3718 3.3718 2.8869 2.2171 2.2171 1.4262 1.4262 1.4265
1.0939 1.0939 0.7922 0.7922 0.8063 0.6964 0.6964 0.6115 0.5683 0.5683
0.4980 0.4980 0.4350 0.3729 0.3590 0.3446 0.3446 0.1645 0.1695 0.1695
0.1733 0.1916 0.1869 0.1846 0.3201 0.3018 0.2208 0.2892 0.2790 0.2665
0.2491 0.2491 0.2389 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09698559
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399782.91895106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36951517
PAW double counting = 61778.03860381 -60156.56704113
entropy T*S EENTRO = 0.00093988
eigenvalues EBANDS = -2554.55611113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75209574 eV
energy without entropy = -417.75303562 energy(sigma->0) = -417.75240903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.3519128E-01 (-0.3520146E-04)
number of electron 674.0000009 magnetization -0.2895072
augmentation part 200.1960062 magnetization -0.1847764
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019545 electrons x Angstroem
Tr[quadrupol] -14403.751906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.754959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21341E-01 rms(broyden)= 0.21341E-01
rms(prec ) = 0.21656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
16.7540 6.4069 3.0485 3.0485 2.4430 2.1524 2.0973 1.0517 1.0517 1.2706
1.1654 0.9190 0.9190 0.8067 0.8067 0.7968 0.6170 0.6170 0.6180 0.4214
0.3903 0.3761 0.1325 0.3417 0.3417 0.1632 0.1671 0.1671 0.1837 0.2045
0.1905 0.3018 0.2958 0.2958 0.2823 0.2731 0.2585 0.2385 0.2468 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89723951
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399781.85912570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33151797
PAW double counting = 61777.30505372 -60155.83366566
entropy T*S EENTRO = 0.00101825
eigenvalues EBANDS = -2555.41328825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78728702 eV
energy without entropy = -417.78830527 energy(sigma->0) = -417.78762643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1755123E-01 (-0.2183714E-04)
number of electron 674.0000009 magnetization -0.1392721
augmentation part 200.1957374 magnetization -0.0459070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029386 electrons x Angstroem
Tr[quadrupol] -14403.793837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.135078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17434E-01 rms(broyden)= 0.17434E-01
rms(prec ) = 0.17859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
16.0978 6.9825 3.2066 3.2066 2.4399 2.1861 2.1861 1.0631 1.0631 1.2966
1.2966 1.0012 1.0012 0.7871 0.7871 0.7751 0.6130 0.6130 0.6159 0.4626
0.1268 0.3927 0.3927 0.3590 0.3590 0.1635 0.1674 0.1674 0.1837 0.1976
0.1908 0.3093 0.3093 0.3017 0.2972 0.2805 0.2641 0.2577 0.2386 0.2466
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51710696
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399783.42695685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31599126
PAW double counting = 61776.19819795 -60154.72644984
entropy T*S EENTRO = 0.00103522
eigenvalues EBANDS = -2553.46772610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80483825 eV
energy without entropy = -417.80587347 energy(sigma->0) = -417.80518332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.3195989E-01 (-0.3467607E-04)
number of electron 674.0000009 magnetization 0.0325262
augmentation part 200.1925424 magnetization 0.0851429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.035893 electrons x Angstroem
Tr[quadrupol] -14403.752361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.386406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90785E-02 rms(broyden)= 0.90781E-02
rms(prec ) = 0.94802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
15.9513 7.7029 3.2909 3.2909 2.4813 2.3033 2.3033 1.4633 1.4633 1.0553
1.0553 1.0411 1.0411 0.7929 0.7929 0.6956 0.6956 0.6399 0.5964 0.5964
0.4326 0.1198 0.3892 0.3759 0.3642 0.1630 0.1671 0.1671 0.1951 0.1853
0.1837 0.3261 0.3261 0.3140 0.2980 0.2793 0.2386 0.2414 0.2466 0.2587
0.2587 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26576596
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399783.58098083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28917684
PAW double counting = 61777.17607311 -60155.70055496
entropy T*S EENTRO = 0.00089114
eigenvalues EBANDS = -2553.07113254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83679814 eV
energy without entropy = -417.83768928 energy(sigma->0) = -417.83709519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.3278819E-01 (-0.2838261E-04)
number of electron 674.0000009 magnetization 0.0175941
augmentation part 200.1905825 magnetization 0.0262071
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.043522 electrons x Angstroem
Tr[quadrupol] -14403.727463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.810947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55229E-02 rms(broyden)= 0.55224E-02
rms(prec ) = 0.60666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
15.9486 8.3339 3.2431 3.2431 2.5235 2.3522 2.3522 1.5985 1.0931 1.0931
1.3888 1.0945 1.0945 0.7956 0.7956 0.7165 0.7165 0.6806 0.6011 0.6011
0.4641 0.1034 0.4171 0.3899 0.3719 0.3643 0.1617 0.1677 0.1677 0.1940
0.1854 0.1836 0.3186 0.3186 0.3138 0.2963 0.2763 0.2631 0.2567 0.2567
0.2463 0.2400 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84120719
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399784.23047206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26268597
PAW double counting = 61777.53529846 -60156.05591158
entropy T*S EENTRO = 0.00086858
eigenvalues EBANDS = -2552.00722603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86958633 eV
energy without entropy = -417.87045491 energy(sigma->0) = -417.86987586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8819
total energy-change (2. order) :-0.9322461E-02 (-0.5815863E-05)
number of electron 674.0000009 magnetization 0.0180964
augmentation part 200.1911734 magnetization 0.0245029
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.048585 electrons x Angstroem
Tr[quadrupol] -14403.767904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -2.021623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32025E-02 rms(broyden)= 0.32021E-02
rms(prec ) = 0.35126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
15.9113 8.9973 3.1958 3.1958 2.5500 2.4793 2.4793 1.6951 1.1238 1.1238
1.3000 1.3000 1.1265 0.8064 0.8064 0.7568 0.7271 0.7271 0.6083 0.6083
0.5312 0.4480 0.1089 0.4039 0.3934 0.3662 0.1618 0.1676 0.1676 0.1933
0.1836 0.1853 0.3296 0.3296 0.3220 0.3096 0.2971 0.2768 0.2387 0.2396
0.2463 0.2563 0.2563 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63051808
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399785.12913739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25441622
PAW double counting = 61776.37237568 -60154.89032947
entropy T*S EENTRO = 0.00087217
eigenvalues EBANDS = -2550.90158721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87890879 eV
energy without entropy = -417.87978096 energy(sigma->0) = -417.87919951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8504
total energy-change (2. order) :-0.5204356E-02 (-0.5246623E-05)
number of electron 674.0000009 magnetization 0.0260693
augmentation part 200.1914621 magnetization 0.0274334
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.054356 electrons x Angstroem
Tr[quadrupol] -14403.828066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.261748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25785E-02 rms(broyden)= 0.25780E-02
rms(prec ) = 0.29516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
12.0876 9.5031 2.4679 2.4679 2.7497 2.7497 1.9556 0.9927 0.9927 1.2888
1.2888 0.9293 0.8888 0.8888 0.6517 0.6517 0.5736 0.5736 0.6070 0.5707
0.1093 0.3924 0.3754 0.1614 0.1675 0.1675 0.1826 0.1879 0.3450 0.3291
0.3291 0.3105 0.2272 0.2923 0.2387 0.2504 0.2606 0.2606 0.2562 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39037547
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399786.45638752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25026129
PAW double counting = 61775.45539497 -60153.97104874
entropy T*S EENTRO = 0.00087820
eigenvalues EBANDS = -2549.33754995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88411315 eV
energy without entropy = -417.88499135 energy(sigma->0) = -417.88440588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7615
total energy-change (2. order) :-0.2500018E-02 (-0.2808295E-05)
number of electron 674.0000009 magnetization 0.0068180
augmentation part 200.1914725 magnetization 0.0046329
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.057560 electrons x Angstroem
Tr[quadrupol] -14403.858815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.395050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33449E-02 rms(broyden)= 0.33447E-02
rms(prec ) = 0.41587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
12.2079 9.9721 2.3993 2.3993 2.8079 2.8079 1.9687 1.0492 1.0492 1.2561
1.2561 1.0111 1.0111 0.9155 0.6870 0.6870 0.5758 0.5758 0.6208 0.5732
0.0781 0.3931 0.3931 0.3659 0.3339 0.3339 0.1621 0.1681 0.1681 0.1812
0.1877 0.3142 0.2929 0.2259 0.2387 0.2771 0.2496 0.2620 0.2620 0.2555
0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25706246
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399787.22916418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24892319
PAW double counting = 61775.48523073 -60154.00143861
entropy T*S EENTRO = 0.00090064
eigenvalues EBANDS = -2548.43209053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88661316 eV
energy without entropy = -417.88751380 energy(sigma->0) = -417.88691338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) :-0.1327210E-02 (-0.1567943E-05)
number of electron 674.0000009 magnetization 0.0101698
augmentation part 200.1916071 magnetization 0.0107356
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059521 electrons x Angstroem
Tr[quadrupol] -14403.889492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -2.121480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18078E-02 rms(broyden)= 0.18075E-02
rms(prec ) = 0.21337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
12.7748 9.9817 2.4179 2.4179 2.8533 2.8533 2.0641 1.0778 1.0778 1.4014
1.4014 1.1265 1.1265 0.7875 0.7875 0.6988 0.5816 0.5816 0.6357 0.5759
0.4356 0.0948 0.3916 0.3810 0.3588 0.3307 0.3307 0.1611 0.1668 0.1687
0.1822 0.1867 0.3095 0.2098 0.2930 0.2768 0.2386 0.2416 0.2508 0.2606
0.2606 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53062654
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399787.55397739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24752744
PAW double counting = 61775.45212253 -60153.96957632
entropy T*S EENTRO = 0.00087815
eigenvalues EBANDS = -2548.37950446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88794037 eV
energy without entropy = -417.88881852 energy(sigma->0) = -417.88823309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6711
total energy-change (2. order) :-0.9089665E-03 (-0.1122783E-05)
number of electron 674.0000009 magnetization -0.0123826
augmentation part 200.1915001 magnetization -0.0132437
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.060794 electrons x Angstroem
Tr[quadrupol] -14403.907786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -1.985470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95295E-03 rms(broyden)= 0.95240E-03
rms(prec ) = 0.10682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
13.3896 9.8669 3.3044 2.3553 2.3553 2.7314 2.1034 1.5563 1.5563 1.1040
1.1040 1.0117 1.0117 0.9231 0.9231 0.7237 0.7237 0.5724 0.5724 0.5802
0.5802 0.1056 0.3908 0.3908 0.3676 0.3408 0.3408 0.1609 0.1665 0.1687
0.1790 0.1860 0.1937 0.3103 0.3047 0.2924 0.2387 0.2415 0.2505 0.2505
0.2581 0.2653 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66663126
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399787.92542309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24813506
PAW double counting = 61775.81996375 -60154.33862435
entropy T*S EENTRO = 0.00088423
eigenvalues EBANDS = -2548.14437934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88884934 eV
energy without entropy = -417.88973357 energy(sigma->0) = -417.88914408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.6876240E-03 (-0.6125997E-06)
number of electron 674.0000009 magnetization -0.0173586
augmentation part 200.1913546 magnetization -0.0143118
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.063478 electrons x Angstroem
Tr[quadrupol] -14403.840454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.967045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13521E-02 rms(broyden)= 0.13518E-02
rms(prec ) = 0.17799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
13.8113 10.1238 3.6886 2.2936 2.2936 2.6409 2.1068 1.6020 1.6020 1.0883
1.0883 1.1287 1.1287 0.9920 0.9277 0.7286 0.7286 0.6597 0.5952 0.5952
0.5655 0.5354 0.0934 0.3938 0.3938 0.3650 0.3412 0.1615 0.1653 0.1699
0.1785 0.1860 0.1938 0.3260 0.3090 0.3008 0.2921 0.2755 0.2659 0.2580
0.2494 0.2494 0.2387 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68504640
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399788.59489999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24921919
PAW double counting = 61775.76503821 -60154.28438926
entropy T*S EENTRO = 0.00087211
eigenvalues EBANDS = -2545.49438675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88953696 eV
energy without entropy = -417.89040908 energy(sigma->0) = -417.88982767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4999
total energy-change (2. order) :-0.2306136E-03 (-0.1856167E-06)
number of electron 674.0000009 magnetization -0.0182801
augmentation part 200.1912338 magnetization -0.0141538
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.064897 electrons x Angstroem
Tr[quadrupol] -14403.804464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -5.023911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14367E-02 rms(broyden)= 0.14364E-02
rms(prec ) = 0.18203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
8.5489 8.5489 3.6183 1.9740 1.9740 2.2557 1.9634 1.8557 1.5692 1.0590
1.0590 1.0818 0.9691 0.8397 0.8397 0.6592 0.5889 0.5889 0.5679 0.5230
0.1098 0.3894 0.3761 0.3761 0.1609 0.1679 0.1651 0.1851 0.1945 0.3496
0.3198 0.3023 0.2892 0.2892 0.2390 0.2421 0.2750 0.2646 0.2537 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62817577
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399788.94318366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24996627
PAW double counting = 61775.70249523 -60154.22220216
entropy T*S EENTRO = 0.00087490
eigenvalues EBANDS = -2544.08985708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88976758 eV
energy without entropy = -417.89064248 energy(sigma->0) = -417.89005921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3851
total energy-change (2. order) :-0.1406529E-03 (-0.8054412E-07)
number of electron 674.0000009 magnetization -0.0066855
augmentation part 200.1912946 magnetization -0.0024414
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.065697 electrons x Angstroem
Tr[quadrupol] -14403.793338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -5.477864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11022E-02 rms(broyden)= 0.11018E-02
rms(prec ) = 0.12669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
8.5548 8.5548 3.7953 2.0170 2.0170 2.3213 2.1205 1.8577 1.5450 1.0618
1.0618 1.0744 0.9609 0.8131 0.8131 0.7783 0.6248 0.6248 0.6013 0.6013
0.0949 0.4448 0.3999 0.3777 0.3622 0.1637 0.1682 0.1652 0.1873 0.1937
0.3241 0.3131 0.3020 0.2933 0.2847 0.2389 0.2419 0.2537 0.2642 0.2592
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17421970
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399789.17038486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25021203
PAW double counting = 61775.60042147 -60154.12049593
entropy T*S EENTRO = 0.00087958
eigenvalues EBANDS = -2543.40872335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88990823 eV
energy without entropy = -417.89078781 energy(sigma->0) = -417.89020142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.3029446E-04 (-0.1091579E-06)
number of electron 674.0000009 magnetization 0.0018101
augmentation part 200.1912352 magnetization 0.0033725
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.066276 electrons x Angstroem
Tr[quadrupol] -14403.802150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -5.526162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56462E-03 rms(broyden)= 0.56386E-03
rms(prec ) = 0.67257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
9.1613 7.7460 3.9741 2.1313 2.1313 2.4193 2.1763 1.7948 1.6019 1.0473
1.0473 1.1890 0.9329 0.9329 0.8367 0.8367 0.6357 0.6357 0.5982 0.5982
0.0950 0.4482 0.4054 0.3749 0.3641 0.3601 0.1681 0.1638 0.1651 0.1871
0.1933 0.3203 0.3101 0.2959 0.2959 0.2388 0.2420 0.2752 0.2752 0.2610
0.2610 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12591933
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399789.43514619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25088747
PAW double counting = 61775.62175953 -60154.14192832
entropy T*S EENTRO = 0.00087791
eigenvalues EBANDS = -2543.09627141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88993853 eV
energy without entropy = -417.89081643 energy(sigma->0) = -417.89023116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4778
total energy-change (2. order) :-0.8955082E-04 (-0.1354928E-06)
number of electron 674.0000009 magnetization 0.0004229
augmentation part 200.1911409 magnetization 0.0002299
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.066718 electrons x Angstroem
Tr[quadrupol] -14403.821407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -5.363898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33695E-03 rms(broyden)= 0.33568E-03
rms(prec ) = 0.40590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
9.8600 6.9156 3.9943 2.0212 2.0212 2.4063 2.1716 1.8694 1.8694 1.1921
1.1921 1.0652 1.0319 1.0319 0.8885 0.8310 0.7157 0.5872 0.5872 0.5994
0.5994 0.4902 0.0871 0.4100 0.3784 0.3622 0.1639 0.1649 0.1687 0.1886
0.1935 0.3241 0.3191 0.3101 0.2962 0.2962 0.2413 0.2413 0.2396 0.2549
0.2574 0.2739 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28818184
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399789.71855917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25151734
PAW double counting = 61775.64164862 -60154.16202444
entropy T*S EENTRO = 0.00088571
eigenvalues EBANDS = -2542.97564112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89002808 eV
energy without entropy = -417.89091379 energy(sigma->0) = -417.89032331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.4780138E-04 (-0.5141964E-07)
number of electron 674.0000009 magnetization 0.0046418
augmentation part 200.1911334 magnetization 0.0047580
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.066815 electrons x Angstroem
Tr[quadrupol] -14403.836045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -5.172336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27191E-03 rms(broyden)= 0.27037E-03
rms(prec ) = 0.32721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
9.5519 7.3115 5.6119 2.5769 2.4403 1.8191 1.8191 1.9503 1.9503 1.1594
1.1594 1.2827 0.9969 0.9969 0.8690 0.8379 0.8379 0.6291 0.6291 0.6137
0.5981 0.0850 0.4385 0.4385 0.3920 0.3784 0.3628 0.1641 0.1649 0.1687
0.1888 0.1915 0.2209 0.3200 0.3091 0.2966 0.2966 0.2386 0.2416 0.2527
0.2591 0.2727 0.2727 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47974274
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399789.85500282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25169968
PAW double counting = 61775.63462036 -60154.15518522
entropy T*S EENTRO = 0.00087598
eigenvalues EBANDS = -2543.03078972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89007588 eV
energy without entropy = -417.89095186 energy(sigma->0) = -417.89036787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.3579706E-04 (-0.6295161E-07)
number of electron 674.0000009 magnetization 0.0021039
augmentation part 200.1910333 magnetization 0.0011787
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.067013 electrons x Angstroem
Tr[quadrupol] -14403.862192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -4.787843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28859E-03 rms(broyden)= 0.28714E-03
rms(prec ) = 0.31000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
10.1316 5.8955 4.6372 2.5929 2.3207 2.1726 1.7319 1.7319 1.0895 1.0895
1.0286 0.9432 0.9432 0.8869 0.7784 0.7784 0.6389 0.6389 0.5749 0.5477
0.0744 0.4123 0.4123 0.3557 0.3557 0.1652 0.1697 0.1836 0.1906 0.2011
0.3405 0.3209 0.2963 0.2963 0.2356 0.2430 0.2805 0.2728 0.2628 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86423552
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399790.05848845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25231474
PAW double counting = 61775.64917542 -60154.16972304
entropy T*S EENTRO = 0.00088188
eigenvalues EBANDS = -2543.21247088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89011167 eV
energy without entropy = -417.89099355 energy(sigma->0) = -417.89040563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2702
total energy-change (2. order) :-0.3694629E-04 (-0.2604747E-07)
number of electron 674.0000009 magnetization 0.0000585
augmentation part 200.1910489 magnetization -0.0002327
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.066998 electrons x Angstroem
Tr[quadrupol] -14403.874499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -4.586847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14310E-03 rms(broyden)= 0.14016E-03
rms(prec ) = 0.16993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
10.2099 5.2894 5.2894 2.6707 2.3409 2.3409 2.0100 1.6713 1.0928 1.0928
1.0984 0.9914 0.8375 0.8375 0.9151 0.8525 0.6670 0.6670 0.5730 0.5501
0.5501 0.0717 0.4133 0.4133 0.1653 0.1698 0.1785 0.1907 0.2010 0.3573
0.3310 0.3310 0.3045 0.3045 0.2968 0.2354 0.2431 0.2804 0.2587 0.2632
0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06523107
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399790.13372615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25241196
PAW double counting = 61775.62192173 -60154.14262931
entropy T*S EENTRO = 0.00088010
eigenvalues EBANDS = -2543.33820116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89014862 eV
energy without entropy = -417.89102872 energy(sigma->0) = -417.89044199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.1402302E-04 (-0.2553075E-07)
number of electron 674.0000009 magnetization -0.0003495
augmentation part 200.1910651 magnetization -0.0002352
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.067097 electrons x Angstroem
Tr[quadrupol] -14403.876732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -4.593595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95518E-04 rms(broyden)= 0.91056E-04
rms(prec ) = 0.11625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
10.2578 5.3320 5.3320 2.8399 2.4873 2.2932 2.0579 1.6798 1.0981 1.0981
1.2435 0.8829 0.8829 1.0208 0.9419 0.8587 0.6740 0.6740 0.0647 0.5828
0.5828 0.5732 0.4154 0.4154 0.3835 0.1651 0.1702 0.1761 0.1909 0.1999
0.3476 0.3476 0.3290 0.3020 0.3020 0.2935 0.2358 0.2431 0.2562 0.2629
0.2796 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05848340
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399790.20543249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25247293
PAW double counting = 61775.58895639 -60154.10977735
entropy T*S EENTRO = 0.00088004
eigenvalues EBANDS = -2543.25970870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89016264 eV
energy without entropy = -417.89104268 energy(sigma->0) = -417.89045599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2614
total energy-change (2. order) :-0.5860922E-05 (-0.2149786E-07)
number of electron 674.0000009 magnetization -0.0003495
augmentation part 200.1910651 magnetization -0.0002352
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.067039 electrons x Angstroem
Tr[quadrupol] -14403.888311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -4.389648 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26243037
Ewald energy TEWEN = 349888.83332983
-Hartree energ DENC = -399790.25473687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25250779
PAW double counting = 61775.57103495 -60154.09192209
entropy T*S EENTRO = 0.00088213
eigenvalues EBANDS = -2543.41432793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89016850 eV
energy without entropy = -417.89105064 energy(sigma->0) = -417.89046255
--------------------------------------------------------------------------------------------------------
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 -73.8572 2 -73.8539 3 -73.8598 4 -73.8446 5 -73.8601
6 -73.8329 7 -73.8518 8 -73.8591 9 -73.8313 10 -73.8482
11 -73.8461 12 -73.8476 13 -73.8350 14 -73.8424 15 -73.8513
16 -73.8387 17 -74.3750 18 -74.3736 19 -74.3853 20 -74.3736
21 -74.3709 22 -74.3789 23 -74.3726 24 -74.3527 25 -74.3785
26 -74.3850 27 -74.3704 28 -74.3525 29 -74.3894 30 -74.3763
31 -74.3465 32 -74.3825 33 -74.3877 34 -74.3600 35 -74.4014
36 -74.3751 37 -74.3631 38 -74.3749 39 -74.3742 40 -74.3679
41 -74.3781 42 -74.3908 43 -74.3896 44 -74.3737 45 -74.3736
46 -74.3789 47 -74.3774 48 -74.3647 49 -73.9860 50 -73.8318
51 -74.0998 52 -73.8458 53 -73.8597 54 -73.8777 55 -73.8554
56 -73.8837 57 -73.8381 58 -73.8520 59 -73.8681 60 -73.8770
61 -73.8869 62 -73.8618 63 -73.8948 64 -73.8824 65 -40.8027
66 -40.6462 67 -39.8875 68 -40.4766 69 -77.4501 70 -77.0344
71 -76.3403 72 -76.4399 73 -94.6867
E-fermi : -0.2084 XC(G=0): -5.1780 alpha+bet : -5.3903
Fermi energy: -0.2083551174
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2985 1.00000
2 -21.9306 1.00000
3 -21.3726 1.00000
4 -20.7984 1.00000
5 -10.3557 1.00000
6 -9.8068 1.00000
7 -9.5624 1.00000
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52 -6.0246 1.00000
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55 -5.9757 1.00000
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60 -5.9520 1.00000
61 -5.8245 1.00000
62 -5.7784 1.00000
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70 -5.6367 1.00000
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72 -5.6320 1.00000
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84 -5.1265 1.00000
85 -5.1259 1.00000
86 -5.1224 1.00000
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88 -5.1004 1.00000
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297 -1.1516 1.00000
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299 -0.9708 1.00000
300 -0.9360 1.00000
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302 -0.7640 1.00000
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315 -0.4761 1.00000
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318 -0.3729 1.00002
319 -0.3465 1.00033
320 -0.3436 1.00044
321 -0.3379 1.00076
322 -0.2351 0.88893
323 -0.2338 0.87505
324 -0.1898 0.20829
325 -0.1836 0.13235
326 -0.1763 0.06272
327 -0.1706 0.02262
328 -0.1676 0.00624
329 -0.1632 -0.01184
330 -0.1628 -0.01338
331 -0.1600 -0.02149
332 -0.1586 -0.02463
333 -0.1565 -0.02864
334 -0.1507 -0.03457
335 -0.1359 -0.02981
336 -0.1075 -0.00754
337 -0.1060 -0.00686
338 -0.1050 -0.00638
339 0.0310 -0.00000
340 0.0470 -0.00000
341 0.0502 -0.00000
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344 0.0744 -0.00000
345 0.0754 -0.00000
346 0.0816 -0.00000
347 0.0912 -0.00000
348 0.0913 -0.00000
349 0.0926 -0.00000
350 0.0967 -0.00000
351 0.1005 -0.00000
352 0.1138 -0.00000
353 0.2123 -0.00000
354 0.3615 -0.00000
355 0.3692 -0.00000
356 0.3780 -0.00000
357 0.4105 -0.00000
358 0.4110 -0.00000
359 0.4114 -0.00000
360 0.4841 -0.00000
361 0.7341 -0.00000
362 0.7419 -0.00000
363 0.7785 -0.00000
364 1.2451 0.00000
365 1.8550 0.00000
366 1.8571 0.00000
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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) -37.62848
E6 (eV) : -19.8871
E8 (eV) : -17.7414
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385571.69824384816.70153************ -260.55953 178.31835 159.33710
Hartree395764.99949395151.15102************ -129.18822 137.28615 175.12866
E(xc) -2990.21738 -2990.73959 -3010.08569 -0.50982 0.14600 -0.16814
Local ************************799434.75955 365.72269 -310.65774 -338.80405
n-local 306.89930 307.45548 240.84382 -0.47824 -0.39582 -0.39264
augment 3336.24728 3336.23811 3451.78003 0.87130 -0.52216 0.06331
Kinetic 9848.88599 9851.98313 10179.30723 23.54142 -4.54092 5.15615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60383 -39.54008 -26.58043 0.00528 -0.01514 -0.03595
-------------------------------------------------------------------------------------
Total -67.60485 -67.05461 -1.88815 -0.59512 -0.38129 0.28446
in kB -35.02317 -34.73811 -0.97817 -0.30831 -0.19753 0.14737
external pressure = -23.58 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.136E+01 0.711E+00 0.286E+04 0.136E+01 -.690E+00 -.286E+04 -.111E-02 -.218E-01 -.976E+00 0.461E-03 0.204E-03 0.124E-02
-.198E+00 -.161E+01 0.286E+04 0.201E+00 0.161E+01 -.286E+04 -.294E-02 0.134E-02 -.979E+00 0.729E-03 -.534E-03 0.600E-03
-.419E+00 -.165E+00 0.286E+04 0.410E+00 0.175E+00 -.286E+04 0.927E-02 -.908E-02 -.100E+01 0.661E-03 0.458E-04 0.504E-03
-.609E+00 -.169E+01 0.287E+04 0.590E+00 0.169E+01 -.287E+04 0.189E-01 -.693E-03 -.105E+01 0.828E-03 -.684E-03 -.305E-03
-.139E+01 0.297E+00 0.286E+04 0.138E+01 -.324E+00 -.286E+04 0.162E-01 0.262E-01 -.100E+01 0.286E-03 0.132E-02 0.881E-03
-.307E+01 -.152E+01 0.286E+04 0.297E+01 0.147E+01 -.286E+04 0.100E+00 0.490E-01 -.103E+01 0.418E-03 0.735E-03 -.585E-03
-.164E+01 0.154E+00 0.287E+04 0.163E+01 -.182E+00 -.286E+04 0.801E-02 0.238E-01 -.103E+01 0.430E-03 0.125E-02 0.253E-03
-.231E+00 -.111E+01 0.286E+04 0.213E+00 0.112E+01 -.286E+04 0.190E-01 -.109E-01 -.101E+01 0.768E-03 0.309E-03 0.256E-03
0.454E-01 0.987E+00 0.286E+04 -.604E-01 -.941E+00 -.286E+04 0.173E-01 -.514E-01 -.104E+01 -.759E-03 -.122E-02 -.277E-03
0.596E+00 0.220E+01 0.286E+04 -.589E+00 -.214E+01 -.286E+04 -.444E-02 -.688E-01 -.101E+01 -.720E-03 -.380E-03 0.116E-02
0.532E+00 0.136E+00 0.286E+04 -.520E+00 -.128E+00 -.286E+04 -.976E-02 -.630E-02 -.103E+01 -.796E-03 -.108E-02 0.620E-03
0.107E+01 0.988E+00 0.287E+04 -.109E+01 -.952E+00 -.286E+04 0.249E-01 -.390E-01 -.104E+01 -.401E-03 -.637E-03 0.501E-03
0.114E+01 -.413E+00 0.286E+04 -.110E+01 0.368E+00 -.286E+04 -.483E-01 0.485E-01 -.103E+01 -.823E-03 0.454E-04 -.340E-03
0.136E+01 0.531E+00 0.287E+04 -.135E+01 -.558E+00 -.286E+04 -.115E-01 0.277E-01 -.101E+01 -.431E-03 0.420E-03 0.394E-03
0.203E+01 -.332E+00 0.286E+04 -.198E+01 0.307E+00 -.286E+04 -.554E-01 0.251E-01 -.101E+01 -.361E-03 -.278E-03 0.361E-03
0.159E+01 0.882E+00 0.286E+04 -.160E+01 -.877E+00 -.286E+04 0.437E-02 -.338E-02 -.930E+00 -.286E-03 0.493E-03 0.100E-02
0.235E+00 -.162E+01 0.106E+04 -.233E+00 0.160E+01 -.106E+04 0.703E-02 0.244E-01 -.454E+00 -.495E-03 -.120E-02 0.254E-02
-.163E+01 0.369E+00 0.106E+04 0.165E+01 -.368E+00 -.106E+04 -.242E-01 -.882E-02 -.442E+00 0.106E-02 0.187E-02 0.251E-02
-.225E+01 -.215E+01 0.106E+04 0.226E+01 0.216E+01 -.105E+04 -.369E-02 -.407E-02 -.477E+00 0.136E-02 -.403E-03 0.234E-02
0.527E+01 -.737E+00 0.105E+04 -.526E+01 0.720E+00 -.105E+04 -.241E-01 0.281E-01 -.482E+00 -.327E-03 0.954E-03 0.274E-02
-.661E+00 0.203E+01 0.106E+04 0.642E+00 -.202E+01 -.106E+04 0.263E-01 -.473E-02 -.442E+00 -.232E-03 -.113E-02 0.215E-02
0.368E+01 0.531E+01 0.105E+04 -.365E+01 -.528E+01 -.105E+04 -.281E-01 -.533E-01 -.531E+00 0.944E-04 0.835E-03 0.237E-02
0.918E+00 -.634E+00 0.106E+04 -.895E+00 0.678E+00 -.106E+04 -.294E-01 -.378E-01 -.423E+00 0.172E-02 -.439E-03 0.193E-02
0.176E+01 0.167E+01 0.105E+04 -.164E+01 -.161E+01 -.105E+04 -.137E+00 -.658E-01 -.554E+00 0.124E-02 0.208E-02 0.212E-02
-.353E+01 -.580E-01 0.107E+04 0.353E+01 0.699E-01 -.107E+04 -.350E-02 -.192E-01 -.416E+00 0.276E-03 0.108E-02 0.228E-02
-.423E+00 -.481E+01 0.107E+04 0.425E+00 0.477E+01 -.107E+04 -.740E-02 0.381E-01 -.477E+00 0.547E-03 -.128E-02 0.216E-02
0.101E+00 -.159E+01 0.106E+04 -.125E+00 0.157E+01 -.106E+04 0.494E-01 0.283E-01 -.415E+00 -.101E-02 0.109E-03 0.253E-02
0.228E+01 -.421E+01 0.106E+04 -.230E+01 0.415E+01 -.106E+04 0.226E-01 0.749E-01 -.445E+00 -.140E-02 -.206E-02 0.239E-02
-.313E+01 0.200E+01 0.106E+04 0.311E+01 -.199E+01 -.106E+04 0.220E-01 0.294E-02 -.518E+00 -.213E-04 0.159E-02 0.203E-02
0.131E+00 0.162E+01 0.106E+04 -.145E+00 -.160E+01 -.106E+04 0.858E-02 -.211E-01 -.455E+00 -.170E-02 -.158E-02 0.218E-02
-.191E+01 0.470E+01 0.106E+04 0.184E+01 -.469E+01 -.106E+04 0.910E-01 -.751E-02 -.445E+00 -.132E-02 0.408E-03 0.215E-02
-.426E+00 -.151E+01 0.106E+04 0.442E+00 0.153E+01 -.106E+04 -.382E-02 -.274E-01 -.424E+00 0.216E-03 -.793E-03 0.185E-02
0.442E+01 0.147E+02 -.756E+03 -.458E+01 -.147E+02 0.756E+03 0.174E+00 -.694E-01 0.147E+00 -.868E-03 0.660E-03 0.209E-02
0.121E+02 -.117E+02 -.763E+03 -.121E+02 0.117E+02 0.763E+03 0.115E-01 0.853E-01 0.297E+00 -.104E-02 -.402E-03 0.187E-02
0.169E+02 0.101E+02 -.801E+03 -.166E+02 -.991E+01 0.801E+03 -.313E+00 -.170E+00 -.215E-01 0.436E-03 0.170E-02 0.210E-02
0.628E+01 -.564E+01 -.779E+03 -.628E+01 0.563E+01 0.778E+03 -.382E-02 0.154E-01 0.413E+00 0.219E-03 0.571E-03 0.168E-02
-.181E+01 0.154E+02 -.774E+03 0.186E+01 -.154E+02 0.773E+03 -.413E-01 -.125E-01 0.464E+00 -.990E-03 -.863E-03 0.265E-02
-.121E+01 -.148E+01 -.785E+03 0.124E+01 0.149E+01 0.784E+03 -.242E-01 -.376E-02 0.457E+00 0.471E-03 -.110E-02 0.195E-02
0.414E+01 0.118E+02 -.782E+03 -.415E+01 -.118E+02 0.782E+03 0.781E-02 0.224E-01 0.410E+00 0.711E-03 -.129E-03 0.227E-02
0.575E+01 -.628E+01 -.773E+03 -.570E+01 0.630E+01 0.773E+03 -.442E-01 -.964E-02 0.509E+00 -.126E-02 -.180E-02 0.247E-02
-.119E+02 -.831E+01 -.768E+03 0.119E+02 0.829E+01 0.768E+03 -.110E-01 0.279E-01 0.443E+00 0.113E-02 0.819E-03 0.193E-02
-.148E+02 0.111E+02 -.744E+03 0.148E+02 -.112E+02 0.743E+03 0.541E-02 0.792E-01 0.439E+00 -.397E-03 0.103E-02 0.267E-02
-.663E+01 -.145E+02 -.733E+03 0.664E+01 0.145E+02 0.732E+03 -.414E-02 -.223E-01 0.348E+00 -.293E-03 -.134E-03 0.212E-02
-.426E+01 0.448E+01 -.776E+03 0.430E+01 -.454E+01 0.775E+03 -.441E-01 0.675E-01 0.510E+00 0.813E-03 0.216E-02 0.264E-02
-.576E+01 -.963E+01 -.774E+03 0.575E+01 0.965E+01 0.774E+03 0.828E-02 -.227E-01 0.482E+00 0.128E-02 -.878E-03 0.235E-02
0.151E+01 0.147E+01 -.783E+03 -.154E+01 -.143E+01 0.783E+03 0.276E-01 -.352E-01 0.467E+00 0.106E-02 0.384E-03 0.311E-02
0.117E+01 -.152E+02 -.759E+03 -.123E+01 0.152E+02 0.759E+03 0.652E-01 -.473E-01 0.560E+00 -.499E-03 -.169E-02 0.299E-02
-.364E+01 0.499E+01 -.783E+03 0.365E+01 -.499E+01 0.782E+03 -.874E-02 0.591E-02 0.391E+00 -.773E-03 -.347E-03 0.347E-02
-.252E+02 0.269E+02 -.239E+04 0.255E+02 -.271E+02 0.239E+04 -.273E+00 0.228E+00 0.204E+01 -.408E-03 0.196E-03 0.596E-03
0.111E+02 0.767E+02 -.258E+04 -.111E+02 -.771E+02 0.257E+04 -.874E-01 0.330E+00 0.993E+00 -.211E-03 -.274E-03 0.728E-03
0.634E+02 0.365E+02 -.247E+04 -.638E+02 -.368E+02 0.246E+04 0.402E+00 0.354E+00 0.228E+01 -.481E-03 0.421E-03 0.150E-03
-.294E+02 0.603E+02 -.259E+04 0.294E+02 -.604E+02 0.259E+04 -.198E-01 0.511E-01 0.616E+00 -.278E-03 -.401E-03 0.127E-02
0.120E+02 -.857E+02 -.251E+04 -.119E+02 0.863E+02 0.251E+04 -.136E+00 -.482E+00 0.843E+00 -.635E-03 -.232E-03 0.538E-03
0.510E+01 -.213E+02 -.262E+04 -.512E+01 0.213E+02 0.262E+04 0.195E-01 -.227E-01 0.901E+00 -.628E-03 -.689E-03 0.126E-02
0.447E+02 -.477E+02 -.258E+04 -.448E+02 0.480E+02 0.258E+04 0.145E+00 -.259E+00 0.730E+00 -.534E-03 -.131E-03 0.629E-04
0.284E+01 0.101E+02 -.263E+04 -.284E+01 -.102E+02 0.263E+04 -.997E-04 0.379E-01 0.953E+00 -.187E-03 -.862E-03 0.642E-03
0.282E+02 0.381E+02 -.262E+04 -.283E+02 -.383E+02 0.262E+04 0.114E+00 0.268E+00 0.111E+01 0.330E-03 0.383E-03 0.109E-02
0.305E+02 0.906E+01 -.261E+04 -.308E+02 -.907E+01 0.261E+04 0.288E+00 0.148E-01 0.108E+01 0.320E-03 0.897E-03 0.317E-03
-.105E+02 0.189E+02 -.263E+04 0.105E+02 -.189E+02 0.263E+04 0.667E-02 0.116E-01 0.944E+00 0.163E-03 0.303E-03 0.162E-02
-.610E+02 0.121E+02 -.256E+04 0.611E+02 -.121E+02 0.256E+04 -.126E+00 -.552E-02 0.698E+00 0.569E-03 0.618E-03 0.665E-03
-.622E+01 -.150E+01 -.263E+04 0.623E+01 0.148E+01 0.263E+04 -.155E-01 0.119E-01 0.970E+00 0.623E-03 -.357E-03 0.635E-03
-.446E+02 -.660E+02 -.255E+04 0.446E+02 0.660E+02 0.255E+04 -.583E-01 0.306E-01 0.354E+00 0.489E-03 0.149E-03 0.364E-03
-.148E+01 -.341E+02 -.262E+04 0.154E+01 0.341E+02 0.262E+04 -.546E-01 -.533E-02 0.944E+00 0.196E-03 -.262E-03 0.138E-02
-.140E+02 -.240E+02 -.262E+04 0.140E+02 0.240E+02 0.262E+04 0.185E-01 -.566E-03 0.964E+00 0.688E-03 0.191E-03 -.424E-04
-.566E+02 0.793E+02 -.281E+03 0.611E+02 -.854E+02 0.280E+03 -.471E+01 0.627E+01 0.142E+01 -.225E-06 -.315E-04 -.485E-04
-.484E+02 -.738E+02 -.270E+03 0.520E+02 0.799E+02 0.268E+03 -.375E+01 -.629E+01 0.262E+01 0.957E-06 0.149E-04 -.648E-04
-.424E+02 0.606E+01 -.312E+03 0.494E+02 -.653E+01 0.313E+03 -.736E+01 0.396E+00 -.103E+01 -.625E-04 -.500E-05 -.621E-04
0.385E+02 -.867E+02 -.317E+03 -.408E+02 0.944E+02 0.318E+03 0.221E+01 -.782E+01 -.590E+00 -.586E-04 0.103E-04 -.565E-04
-.571E+00 0.334E+02 -.174E+04 -.350E+02 -.334E+02 0.176E+04 0.358E+02 0.258E-01 -.178E+02 -.994E-04 -.475E-04 -.426E-03
0.145E+03 0.483E+02 -.187E+04 -.170E+03 -.833E+02 0.188E+04 0.254E+02 0.350E+02 -.171E+01 -.343E-03 0.239E-04 -.454E-03
-.312E+03 0.309E+02 -.144E+04 0.361E+03 -.312E+02 0.143E+04 -.489E+02 0.161E+00 0.805E+01 0.278E-03 -.102E-03 0.283E-03
0.150E+03 -.250E+03 -.145E+04 -.175E+03 0.294E+03 0.145E+04 0.249E+02 -.435E+02 -.508E+01 -.171E-03 0.217E-03 0.296E-03
0.915E+02 0.212E+03 -.149E+04 -.950E+02 -.218E+03 0.149E+04 0.392E+01 0.614E+01 -.186E+01 -.150E-04 -.161E-03 0.247E-03
-----------------------------------------------------------------------------------------------
-.275E+02 0.923E+01 0.168E+02 -.142E-12 -.568E-13 0.168E-10 0.275E+02 -.923E+01 -.168E+02 -.448E-03 -.946E-04 0.919E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05627 6.38930 29.04279 0.001245 -0.000309 0.034454
9.67166 8.78748 29.04093 -0.000032 -0.000025 0.035013
8.28679 6.38964 29.04051 0.000977 0.001249 0.028641
6.89957 8.79015 29.03527 -0.000073 0.000499 0.029060
12.44326 3.98746 29.05115 0.005845 0.000546 0.047648
11.05674 1.58858 29.04105 0.005722 0.003000 0.032843
9.67222 3.98689 29.03823 0.001867 -0.002721 0.029521
2.74268 1.58903 0.00039 0.002197 0.002218 0.042615
15.21352 8.79120 29.03598 0.001570 -0.006615 0.033672
13.82732 6.38908 29.04482 0.002213 -0.004110 0.046448
12.44278 8.78849 29.03845 0.002035 0.000481 0.035942
5.51331 6.38957 29.04019 -0.000525 -0.003135 0.040913
8.28716 1.58604 29.03979 -0.003371 0.003062 0.031393
6.89997 3.98670 29.04076 -0.003317 0.001338 0.040568
5.51346 1.58611 29.04899 -0.001794 0.000307 0.041421
4.12652 3.98686 29.04936 -0.000544 0.002261 0.042579
12.44336 7.18523 2.29139 0.008473 0.004684 -0.080333
11.06060 4.78784 2.29128 0.005759 -0.006404 -0.081077
9.67332 7.18702 2.29423 0.002596 0.003294 -0.085057
13.83507 4.78399 2.30929 -0.018254 0.012553 -0.096150
11.05635 9.58690 2.29230 0.006947 0.005396 -0.079780
4.12949 2.39254 2.31309 -0.000701 -0.020042 -0.096622
8.29007 9.58982 2.28926 -0.004369 0.005498 -0.080149
12.45737 2.39346 2.30680 -0.011944 -0.003284 -0.081525
8.28798 4.78719 2.28244 -0.005144 -0.006304 -0.079267
6.90214 7.18953 2.28278 -0.004443 0.000653 -0.075520
5.51150 4.78555 2.29391 0.024689 0.012164 -0.100777
15.21506 7.18324 2.28617 0.001208 0.016976 -0.089679
9.67614 2.38639 2.29013 0.000825 0.016739 -0.074789
13.83032 9.59045 2.28863 -0.007501 -0.005656 -0.079779
6.89420 2.38888 2.29132 0.013090 0.000660 -0.088548
16.60386 9.59379 2.28371 0.011884 -0.003222 -0.082425
5.50334 3.18828 4.55717 0.006279 0.003225 0.049091
4.13072 5.58482 4.55545 0.004067 0.012027 0.074121
2.76026 3.19425 4.59339 -0.014041 -0.000947 0.064893
12.44287 5.58414 4.55073 -0.003703 0.007982 0.043964
6.90304 0.78732 4.54375 0.004422 0.003714 0.029605
11.06212 7.98581 4.54464 0.002935 0.005919 0.033754
4.12822 0.78136 4.55279 -0.004910 -0.004589 0.040527
13.83432 7.99029 4.53572 -0.001592 0.006249 0.028295
9.67536 5.58031 4.54281 -0.008907 0.004686 0.043854
8.29123 3.17877 4.52955 0.009788 -0.002561 -0.005126
6.90661 5.59237 4.52745 0.003446 0.018930 0.016748
11.06610 3.18134 4.54421 -0.004244 0.007507 0.037499
8.28632 7.98997 4.53889 -0.002716 -0.005400 0.042813
1.36043 0.79056 4.54485 -0.002371 0.002707 0.031121
5.51349 7.99676 4.52534 0.003439 0.002189 0.028345
9.67637 0.78731 4.54622 -0.001455 0.005346 0.030235
6.90954 3.98113 6.77209 -0.017514 -0.000572 0.006958
5.51675 1.56501 6.84283 0.001621 -0.004369 -0.006005
4.10979 3.98840 6.90969 -0.006034 0.007811 -0.007872
8.28954 1.57867 6.85124 -0.001700 -0.005624 0.004990
5.52629 6.41036 6.81026 -0.013115 0.006805 0.002482
15.21736 8.78924 6.84137 -0.003686 0.005332 -0.001845
13.81668 6.40389 6.83427 0.002905 0.003668 -0.001899
12.44533 8.78365 6.84429 -0.001827 0.012050 -0.003029
2.73675 1.56581 6.85752 -0.009069 -0.001229 -0.003372
12.42340 3.98469 6.85511 -0.016410 0.005546 -0.002455
11.05733 1.58072 6.84943 -0.004865 0.010832 -0.003099
9.67676 3.98213 6.84237 0.018854 0.010954 0.004697
9.67370 8.77881 6.84677 -0.007132 -0.002679 -0.005089
8.29546 6.38711 6.84511 0.004300 0.019118 0.003907
6.90395 8.78470 6.83837 -0.002720 -0.000941 -0.004534
11.05552 6.38495 6.84832 -0.013018 0.002376 -0.006775
7.62163 3.47060 9.30473 -0.167677 0.181512 -0.052213
7.52046 5.02587 9.14798 -0.095244 -0.176359 0.051531
5.27765 4.30646 9.33607 -0.292839 -0.073724 -0.072851
4.04410 5.27805 9.26912 -0.060695 -0.086778 -0.019477
7.02416 4.23581 9.48793 0.224373 -0.065212 -0.088361
4.28397 4.32875 9.19900 0.286936 -0.022422 0.004584
8.68578 4.35717 11.78180 0.052054 -0.101233 0.204086
6.57188 5.59045 12.15093 -0.320105 0.378403 0.081368
7.25442 4.32788 12.01890 0.415044 -0.202000 0.083279
-----------------------------------------------------------------------------------
total drift: 0.000107 0.000181 -0.000939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5186510278 eV
energy without entropy= -455.5195331610 energy(sigma->0) = -455.51894507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.212 7.203 7.790
5 0.375 0.214 7.201 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.214 7.201 7.790
9 0.374 0.212 7.204 7.791
10 0.374 0.213 7.202 7.790
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.790
15 0.375 0.213 7.202 7.790
16 0.376 0.213 7.202 7.790
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.196 7.836
20 0.365 0.273 7.197 7.835
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.365 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 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.201 7.837
32 0.365 0.273 7.196 7.833
33 0.367 0.276 7.196 7.838
34 0.365 0.273 7.199 7.838
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.274 7.199 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.198 7.841
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.840
48 0.366 0.273 7.199 7.838
49 0.373 0.226 7.213 7.813
50 0.374 0.212 7.211 7.797
51 0.353 0.230 7.177 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.216 7.215 7.808
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.207 7.803
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.147 0.615 0.344 2.106
66 1.139 0.618 0.340 2.097
67 1.132 0.670 0.333 2.135
68 1.165 0.621 0.347 2.133
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.625 0.000 0.779
73 0.521 0.698 0.113 1.331
--------------------------------------------------
tot 29.39 21.37 462.30 513.07
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): 6307.599
User time (sec): 5160.956
System time (sec): 1146.642
Elapsed time (sec): 6311.379
Maximum memory used (kb): 217976.
Average memory used (kb): N/A
Minor page faults: 144260
Major page faults: 0
Voluntary context switches: 3833